SUMMARY
The Instituto de Ciencia Molecular (ICMol) was founded in 2000 to develop a competitive and high-quality research in materials science using a molecular approach. In fact, ICMol is the sole research center in Spain exclusively focused on the MOLECULAR ASPECTS OF THE NANOSCIENCE, with a special emphasis on the study of functional molecules and materials exhibiting useful magnetic, electrical or optical properties. This covers from the chemical design of the starting molecule and the molecular material to the fabrication and physical characterization of the final molecular device. Since 2006, ICMol is located at the Scientific Park of the Universitat de València in a building with a surface of ca. 5000 square meters. Its scientific goals comprise: i) Design, chemical synthesis and processing of functional molecules, supramolecular assemblies and molecular-based materials exhibiting useful physical or chemical properties; ii) Study of these properties using experimental and theoretical (quantum) techniques; iii) Investigation of the potential applications of these molecular systems in different areas of current interest such as molecular magnetism, molecular electronics and spintronics, molecular sensing, catalysis or photochemistry.
In 2015, ICMol was recognized by the Spanish Ministry as Unit of Excellence María de Maeztu for a four-year period, from 2016 to 2019. In 2020, this accreditation has been renewed for another four-year period, from 2020 to 2023. The research excellence and international leadership of this Unit have been strongly reinforced in this frame as shown by its research outputs. In fact, its members have been performing world-leading research activities in Molecular Magnetism and Molecular Electronics and, more recently, in Molecular Spintronics and other areas of research such as those related with MOFs (Metal-Organic Frameworks) and 2D materials.
Since its foundation, ICMol has been at the forefront of the research in Molecular Magnetism in Europe. This international leadership is demonstrated by the fact that Coronado has been the Scientific Director of the European Institute of Molecular Magnetism since its creation in 2008 and his President since 2014 (www.eimm.eu). This center of excellence has been financed by the European Commission to recognize the worldwide leadership of Europe in this area. In the period 2015-2019 this expertise has been very useful to propel the development in Europe of a new research area, namely Molecular Spintronics, which combines molecular magnetism with molecular electronics to create a new generation of molecule-based spintronic devices. The international leadership of ICMol in this nascent area is demonstrated by the following indicators: 1) Coordination of a European COST Action on Molecular Spintronics (MOLSPIN), which has reinforced the international visibility of the Unit through networking activities (organization of scientific conferences, training missions for students and the European School on Molecular Nanoscience); 2) Development of three ERC projects in Molecular Spintronics: an Advanced Grant to Coronado (SPINMOL) that shows the relevance of Molecular Magnetism in Spintronics, a Consolidator Grant to Gaita-Ariño (DECRESIM) that shows the relevance of magnetic molecules in Quantum Computing and a Proof-of-Concept Grant to Coronado (HYMAC) focused on the fabrication of magnetic supercapacitors.
The international leadership of ICMol in Molecular Electronics, and, in particular, in the fabrication and study of new opto-electronic devices, has been reflected in the large number of international projects in which ICMol has participated in the period 2015-2019. The strong presence of industrial partners (OSRAM, SIEMENS, PHILIPS, JOHNSON MATTHEY, FIAT, AIRBUS) in these projects evidences the applied interest of this kind of research. In this period this research has been focused on the fabrication of hybrid OLEDs with high power efficiencies (100 lm/W) and in perovskite solar cells with high power efficiencies and stabilities (21 % and more than 1000 hours). The leadership of Bolink in this area has been recently recognized by the ERC with an Advanced Grant (HELD).
Finally, the excellence of ICMol in MOFs and 2D materials has been recently recognized by the ERC. Thus, in the period 2015-2019, six new ERC grants, including one Advanced, two Consolidator and three Starting, have been awarded to the ICMol; three of them are focused on MOFs (S-CAGE, chem-fs-MOF and MOF-reactors) and another three to 2D materials (Mol-2D, EMAGIN2D and 2D-PnictoChem).
In 2015, ICMol was recognized by the Spanish Ministry as Unit of Excellence María de Maeztu for a four-year period, from 2016 to 2019. In 2020, this accreditation has been renewed for another four-year period, from 2020 to 2023. The research excellence and international leadership of this Unit have been strongly reinforced in this frame as shown by its research outputs. In fact, its members have been performing world-leading research activities in Molecular Magnetism and Molecular Electronics and, more recently, in Molecular Spintronics and other areas of research such as those related with MOFs (Metal-Organic Frameworks) and 2D materials.
Since its foundation, ICMol has been at the forefront of the research in Molecular Magnetism in Europe. This international leadership is demonstrated by the fact that Coronado has been the Scientific Director of the European Institute of Molecular Magnetism since its creation in 2008 and his President since 2014 (www.eimm.eu). This center of excellence has been financed by the European Commission to recognize the worldwide leadership of Europe in this area. In the period 2015-2019 this expertise has been very useful to propel the development in Europe of a new research area, namely Molecular Spintronics, which combines molecular magnetism with molecular electronics to create a new generation of molecule-based spintronic devices. The international leadership of ICMol in this nascent area is demonstrated by the following indicators: 1) Coordination of a European COST Action on Molecular Spintronics (MOLSPIN), which has reinforced the international visibility of the Unit through networking activities (organization of scientific conferences, training missions for students and the European School on Molecular Nanoscience); 2) Development of three ERC projects in Molecular Spintronics: an Advanced Grant to Coronado (SPINMOL) that shows the relevance of Molecular Magnetism in Spintronics, a Consolidator Grant to Gaita-Ariño (DECRESIM) that shows the relevance of magnetic molecules in Quantum Computing and a Proof-of-Concept Grant to Coronado (HYMAC) focused on the fabrication of magnetic supercapacitors.
The international leadership of ICMol in Molecular Electronics, and, in particular, in the fabrication and study of new opto-electronic devices, has been reflected in the large number of international projects in which ICMol has participated in the period 2015-2019. The strong presence of industrial partners (OSRAM, SIEMENS, PHILIPS, JOHNSON MATTHEY, FIAT, AIRBUS) in these projects evidences the applied interest of this kind of research. In this period this research has been focused on the fabrication of hybrid OLEDs with high power efficiencies (100 lm/W) and in perovskite solar cells with high power efficiencies and stabilities (21 % and more than 1000 hours). The leadership of Bolink in this area has been recently recognized by the ERC with an Advanced Grant (HELD).
Finally, the excellence of ICMol in MOFs and 2D materials has been recently recognized by the ERC. Thus, in the period 2015-2019, six new ERC grants, including one Advanced, two Consolidator and three Starting, have been awarded to the ICMol; three of them are focused on MOFs (S-CAGE, chem-fs-MOF and MOF-reactors) and another three to 2D materials (Mol-2D, EMAGIN2D and 2D-PnictoChem).
OBJECTIVES AND STRATEGIC RESEARCH LINES
The research objectives and priorities of the ICMol for the 2020-2023 Strategic Research Programme will be divided in 6 Research Lines which constitute an evolution of the research activities carried out in the 2016-2019 period, with new objectives and priorities as described below.
LINE 1: METAL-ORGANIC FRAMEWORKS
LINE 1: METAL-ORGANIC FRAMEWORKS
In the period 2016-2019 significant advances in the design of novel examples of MOFs have been carried out at the ICMol, with high performance in the fields of catalysis and photocatalysis, magnetism, spintronics and sensing, reported in some of the most reputed scientific journals. This has resulted in the obtaining of 3 ERC Research Grants. In the next four years, we plan to take advantage of the gained chemical control on the design of crystalline porous hybrid materials to further develop these materials.
Specific research objectives and priorities of Line 1:
LINE 2. 2D MATERIALSSpecific research objectives and priorities of Line 1:
O1.1) Mesoporous flexible MOFs. We will investigate the rare breathing phenomenon occurring in MOFs in order to tune the physical properties upon structural changes. Furthermore, the inclusion of functional molecules in the channels of the framework can give rise to hybrid functional MOFs combining an extended lattice with a molecular lattice, providing an ideal platform to create new multifunctional materials covering from the simple coexistence of different properties to a synergy between these functionalities.
O1.2) Electrically conductive MOFs. MOFs that exhibit both high surface area and electrical conductivity constitute one of the open challenges in this area. They are emerging as a new class of materials whose applications reach beyond those typical of porous solids, including supercapacitors, chemiresistive sensing, field-effect transistors or thermoelectrics, among others. We propose to prepare electrically conductive MOFs and investigate their processing in order to incorporate these materials into devices.
O1.3) Catalytically-active metal species hosted in MOFs. These porous materials have already shown a unique host-guest chemistry, being suitable candidates to encapsulate and stabilize highly active but highly unstable metal species within the pores. Moreover, recent works have demonstrated that MOFs can be used as effective chemical nanoreactors to construct, in-situ, original metal species difficult to obtain outside the pores that are efficiently retained and stabilized showing outstanding catalytic activities. We pretend to go one step further by synthesizing subnanometer metal clusters and supramolecular coordination compounds within MOFs, capable to compete with industrial catalysts.
O1.4) MOFs for environmental remediation. Contamination of aquatic environments is one of the major concerns of todays society. Thus, the design of novel materials capable to selectively remove contaminants from water are mandatory. MOFs are porous materials featuring channels of controlable size, shape and a proper functionality. We plan to develop novel families of water-stable highly robust MOFs whose empty space is accordingly designed to capture contaminants efficiently, selectively and reversibly.
O1.2) Electrically conductive MOFs. MOFs that exhibit both high surface area and electrical conductivity constitute one of the open challenges in this area. They are emerging as a new class of materials whose applications reach beyond those typical of porous solids, including supercapacitors, chemiresistive sensing, field-effect transistors or thermoelectrics, among others. We propose to prepare electrically conductive MOFs and investigate their processing in order to incorporate these materials into devices.
O1.3) Catalytically-active metal species hosted in MOFs. These porous materials have already shown a unique host-guest chemistry, being suitable candidates to encapsulate and stabilize highly active but highly unstable metal species within the pores. Moreover, recent works have demonstrated that MOFs can be used as effective chemical nanoreactors to construct, in-situ, original metal species difficult to obtain outside the pores that are efficiently retained and stabilized showing outstanding catalytic activities. We pretend to go one step further by synthesizing subnanometer metal clusters and supramolecular coordination compounds within MOFs, capable to compete with industrial catalysts.
O1.4) MOFs for environmental remediation. Contamination of aquatic environments is one of the major concerns of todays society. Thus, the design of novel materials capable to selectively remove contaminants from water are mandatory. MOFs are porous materials featuring channels of controlable size, shape and a proper functionality. We plan to develop novel families of water-stable highly robust MOFs whose empty space is accordingly designed to capture contaminants efficiently, selectively and reversibly.
In the period 2015-2019 ICMol started an ambitious program covering different facets of research in 2D materials, as the isolation of monolayers of graphene-analogues from inorganic and molecular-based components, their chemical functionalization, the preparation of 2D heterostructures, hybrids and composites, and the investigation of their electronic and chemical properties. Particular attention has been paid to 2D materials showing magnetism or superconductivity, a hot focus of research in materials science which is still at its infancy. With this previous expertise and with the equipment available at the ICMol, we will go a step forward and develop this field in the lines in which we have made key contributions. The proposed objectives will be linked to the 3 ERC grants carried out at the ICMol on this topic by Navarro-Moratalla, Abellan and Coronado, which cover the physics, chemistry, materials science and applications of 2D materials.
Specific research objectives and priorities of Line 2:
LINE 3: MOLECULAR DESIGN OF BIOMATERIALSSpecific research objectives and priorities of Line 2:
O2.1) 2D Physics: spin textures and tunable superconductivity at the 2D limit. The field of magnetic 2D materials is currently dominated by materials with collinear magnetism. In the next four years, we will contribute to this field by studying other classes of magnetic 2D materials, including those based on coordination chemistry. We will explore non-collinear magnetism in the 2D limit in order to develop atomically-thin multiferroic crystals, and study their magnetic properties in the 2D limit by magneto-optic or transport experiments. Also, we will study quantum spin candidates, and, analogous to twisted bilayer graphene, we will isolate tunable twisted bilayer systems based on other materials of the 2D family to induce completely new properties. Particularly appealing will be to explore the results of twisting two single layers of a superconducting or magnetic materials. In order to explore the exotic physics of these systems we will profit from our experience in the integration of these materials in nanodevices, which will also allow us to modulate their properties via an external electric field.
O2.2) 2D Chemistry: development of the chemistry and processing of novel 2D materials beyond graphene. In the next four years we will contribute to this topic by i) exploring the chemistry of layered elemental 2D pnictogens: P, As, Sb and Bi. These materials exhibit unique layer-dependent properties ranging from semiconducting to metallic, including high carrier mobilities, tunable bandgaps, strong spin-orbit coupling or transparency; ii) the development of 2D layered coordination polymers / MOFs exhibiting magnetic functionality; iii) the use of anionic 2D materials based on layered hydroxides as building blocks of architectures exhibiting electrochemical properties and proton transport. We propose to isolate and grow atomicallythin layers of these compounds. Moreover, we aim at achieving their chemical functionalization via both non-covalent and covalent approaches in order to tailor at will their properties, decipher reactivity patterns and enable controlled doping avenues. One key objective will be mastering their assembly to create hybrid architectures through a precise chemical control of the interface, in order to promote unprecedented access to novel composite materials which may be of interest for energy storage and conversion, proton membranes and sensing.
O2.3) Design of stimuli-responsive hybrid heterostructures with tunable properties. We propose to create heterostructures based on functional molecules and 2D materials. As molecular systems we focus on bistable magnetic molecules able to switch between two spin states upon the application of an external stimulus (temperature, light, pressure, electric field etc.). As 2D materials we concentrate on those exhibiting superconductivity or magnetism. The driving idea is to tune/improve the properties of the all surface 2D material via an active control of the hybrid interface. This concept, which goes much beyond the conventional chemical functionalization of a 2D material, will provide an entire new class of Smart molecular/2D heterostructures, which may be at the origin of a novel generation of hybrid materials and devices, which will address major challenges in different areas of the 2D research. This includes i) 2D physics (we will investigate the new properties that should appear in heterostructures involving 2D superconductors/ magnets in interaction with magnetic molecules); ii) 2D electronics (we will explore the possibility of tuning the properties of a 2D material by applying an external stimulus (light for example), or to design smart electronic/spintronic devices; iii) in 2D composite materials a general goal will be to design hybrid molecular/2D materials with improved properties with respect to the pure 2D material to be used in the fabrication of energy storage devices).
O2.2) 2D Chemistry: development of the chemistry and processing of novel 2D materials beyond graphene. In the next four years we will contribute to this topic by i) exploring the chemistry of layered elemental 2D pnictogens: P, As, Sb and Bi. These materials exhibit unique layer-dependent properties ranging from semiconducting to metallic, including high carrier mobilities, tunable bandgaps, strong spin-orbit coupling or transparency; ii) the development of 2D layered coordination polymers / MOFs exhibiting magnetic functionality; iii) the use of anionic 2D materials based on layered hydroxides as building blocks of architectures exhibiting electrochemical properties and proton transport. We propose to isolate and grow atomicallythin layers of these compounds. Moreover, we aim at achieving their chemical functionalization via both non-covalent and covalent approaches in order to tailor at will their properties, decipher reactivity patterns and enable controlled doping avenues. One key objective will be mastering their assembly to create hybrid architectures through a precise chemical control of the interface, in order to promote unprecedented access to novel composite materials which may be of interest for energy storage and conversion, proton membranes and sensing.
O2.3) Design of stimuli-responsive hybrid heterostructures with tunable properties. We propose to create heterostructures based on functional molecules and 2D materials. As molecular systems we focus on bistable magnetic molecules able to switch between two spin states upon the application of an external stimulus (temperature, light, pressure, electric field etc.). As 2D materials we concentrate on those exhibiting superconductivity or magnetism. The driving idea is to tune/improve the properties of the all surface 2D material via an active control of the hybrid interface. This concept, which goes much beyond the conventional chemical functionalization of a 2D material, will provide an entire new class of Smart molecular/2D heterostructures, which may be at the origin of a novel generation of hybrid materials and devices, which will address major challenges in different areas of the 2D research. This includes i) 2D physics (we will investigate the new properties that should appear in heterostructures involving 2D superconductors/ magnets in interaction with magnetic molecules); ii) 2D electronics (we will explore the possibility of tuning the properties of a 2D material by applying an external stimulus (light for example), or to design smart electronic/spintronic devices; iii) in 2D composite materials a general goal will be to design hybrid molecular/2D materials with improved properties with respect to the pure 2D material to be used in the fabrication of energy storage devices).
Since the foundation of ICMol, this line has been fundamentally based on supramolecular chemistry and the design of metal complexes for biomedical applications. Our staff now provides the additional expertise required to tackle an innovative research programme that intends to develop advanced biomaterials for immediate impact on areas of strategic value as chiral separation, delivery of biologically active molecules, biomedicine, biocatalysis and biosensing. This line holds great potential and will receive particular support from the MdM programme to reinforce current infrastructures and transform the ICMol in a Spanish reference in this area.
Specific research objectives and priorities of Line 3:
LINE 4: MOLECULAR SPINTRONIC DEVICESSpecific research objectives and priorities of Line 3:
O3.1) Design of biomimetic porous frameworks capable of adapting their structure to environmental changes whilst maintaining long-range periodicity. Our previous works in MOF chemistry confirm the suitability of oligopeptides to confer controllable structural responses to guest uptake that can discriminate enantiomers to enable efficient separation of chiral drugs. The expertise of the unit in the manipulation of light-sensitive proteins and peptides will be used to couple a structural response to light irradiation for advanced functionality.
O3.2) Development of alternative platforms for stabilization and controlled delivery of biologically active macromolecules. Joint efforts combining ICMol expertise in supramolecular and reticular chemistry will be dedicated to improving the design of porous hosts, hydrogels and liposomal formulations for enhanced biocompatibility and more selective recognition of guests for higher control on their release kinetics in a broad range of media (in vitro & in vivo experiments). Supramolecular chemistry developed in the group of Garcia-España and the integration of frameworks in bio-applications developed by Gimenez-Marques will be key in establishing prompt design directors for recognition/delivery of drugs, antibiotics, antifungal, antimicrobial and inorganic biomimetic complexes with antiparasitic/antitumoral activity or antioxidant activity for the treatment of neurological disorders. The recent advances in the design of titanium frameworks by Marti-Gastaldo, with excellent stability and low cytotoxicity, provide an excellent platform to develop these concepts. The expertise of Gimenez-Marques in the nanostructuration of porous materials, shaping and modification of their surface chemistry will be used to tune the interaction with cells and tissues relevant to safety, biodistribution, and efficacy.
O3.3) Development of enzyme composites for enhanced stability and substrate selectivity. Enzymatic catalysis is of great importance to the chemical industry, but broader application remains restricted by the poor stability of enzymes for poor cyclability and narrow operational range. Immobilization in porous frameworks provides efficient stabilization, prevents undesirable leaching, self-aggregation and enhances substrate selectivity due to size restriction. Marti-Gastaldo has recently reported an innovative approach to enable the translocation of enzymes into mesoporous frameworks that circumvents pore windows size limitations for outstanding boost in catalytic activity under extreme conditions. By using this strategy and biomimetic mineralization, advanced enzyme biocatalysts are intended to be developed from encapsulation of proteases (food industry), xylanases (biofuels) and nitrogenases (reduction of N2 to NH3).
O3.4) Optical control of biomolecules. Some of the biomaterials that will be prepared can contain light-sensitive proteins and peptides, photoswitchable lipids and photoacids. In these cases, their optical control can be used, in combination with time-resolved spectroscopies, to study the interaction, folding, functionality and/or transport in membranes with exquisite temporal and molecular detail, as shown by the work of Lorenz-Fonfría, Ramón y Cajal fellow, on light-sensitive membrane proteins. As light can be delivered with high spatial and temporal precision, the optical control of biomolecules will be used for the optical manipulation of biomaterials containing light-sensitive proteins and peptides and for the light-controlled drug delivery.
O3.2) Development of alternative platforms for stabilization and controlled delivery of biologically active macromolecules. Joint efforts combining ICMol expertise in supramolecular and reticular chemistry will be dedicated to improving the design of porous hosts, hydrogels and liposomal formulations for enhanced biocompatibility and more selective recognition of guests for higher control on their release kinetics in a broad range of media (in vitro & in vivo experiments). Supramolecular chemistry developed in the group of Garcia-España and the integration of frameworks in bio-applications developed by Gimenez-Marques will be key in establishing prompt design directors for recognition/delivery of drugs, antibiotics, antifungal, antimicrobial and inorganic biomimetic complexes with antiparasitic/antitumoral activity or antioxidant activity for the treatment of neurological disorders. The recent advances in the design of titanium frameworks by Marti-Gastaldo, with excellent stability and low cytotoxicity, provide an excellent platform to develop these concepts. The expertise of Gimenez-Marques in the nanostructuration of porous materials, shaping and modification of their surface chemistry will be used to tune the interaction with cells and tissues relevant to safety, biodistribution, and efficacy.
O3.3) Development of enzyme composites for enhanced stability and substrate selectivity. Enzymatic catalysis is of great importance to the chemical industry, but broader application remains restricted by the poor stability of enzymes for poor cyclability and narrow operational range. Immobilization in porous frameworks provides efficient stabilization, prevents undesirable leaching, self-aggregation and enhances substrate selectivity due to size restriction. Marti-Gastaldo has recently reported an innovative approach to enable the translocation of enzymes into mesoporous frameworks that circumvents pore windows size limitations for outstanding boost in catalytic activity under extreme conditions. By using this strategy and biomimetic mineralization, advanced enzyme biocatalysts are intended to be developed from encapsulation of proteases (food industry), xylanases (biofuels) and nitrogenases (reduction of N2 to NH3).
O3.4) Optical control of biomolecules. Some of the biomaterials that will be prepared can contain light-sensitive proteins and peptides, photoswitchable lipids and photoacids. In these cases, their optical control can be used, in combination with time-resolved spectroscopies, to study the interaction, folding, functionality and/or transport in membranes with exquisite temporal and molecular detail, as shown by the work of Lorenz-Fonfría, Ramón y Cajal fellow, on light-sensitive membrane proteins. As light can be delivered with high spatial and temporal precision, the optical control of biomolecules will be used for the optical manipulation of biomaterials containing light-sensitive proteins and peptides and for the light-controlled drug delivery.
Molecular Spintronics combines the ideas and concepts developed in spintronics with those coming from molecular magnetism and molecular electronics. ICMol has been at the forefront of this area in Europe during the last 10 years, and in the period 2015-2019 this leadership has been consolidated making seminal contributions in the intersection between molecular magnetism and spintronics. This line is the natural evolution of the previous line and intends to pass from the study of the fundamental processes involved in the spin injection and transport through molecules to the fabrication of novel classes of molecular spin devices.
Specific research objectives and priorities of Line 4:
LINE 5. MOLECULAR SPINS FOR QUANTUM TECHNOLOGIESSpecific research objectives and priorities of Line 4:
O4.1) Fabrication of multifunctional spintronic devices. The advances in the fabrication of molecular analogues to the inorganic spin valves have benefited from the advances performed in the design and study of the hybrid organic/inorganic interfaces. A strong effort has been performed to tailor and optimize the spin transfer at the hybrid interface. The next step that we propose here is to develop new smart interfaces based on multifunctional molecular materials, in particular stimuli-responsive magnetic materials, to fabricate multifunctional spin valves that can be addressed through external stimuli. Thus, we will explore the insertion of ultra-thin films of spin-crossover molecules in between the two ferromagnetic electrodes. This study comprises the design of the appropriate molecules that are compatible with the high vacuum techniques required in spintronics, the processing of the materials and, finally, the characterization of the devices. ICMol has all the facilities and expertise required to perform this study.
O4.2) Fabrication of nanoscale spintronic devices based on coordination chemistry. A challenging topic in this area deals with the study of spintronic nanodevices formed by a single-molecule, in the race towards miniaturization. In the next few years we propose to integrate individual magnetic molecules (molecular nanomagnets based on coordination chemistry, in particular) into nanospintronic devices. A second objective will be to integrate also the 2D materials prepared in Line 2, in particular those based on coordination chemistry. For the first part, we will focus on the chemical design and functionalization of the magnetic molecules in order to make them suitable for their integration in tunneling devices. The physical characterization will be performed by H. van der Zant. For the second part, the facilities available at the ICMol will allow us to perform all the study in situ.
O4.2) Fabrication of nanoscale spintronic devices based on coordination chemistry. A challenging topic in this area deals with the study of spintronic nanodevices formed by a single-molecule, in the race towards miniaturization. In the next few years we propose to integrate individual magnetic molecules (molecular nanomagnets based on coordination chemistry, in particular) into nanospintronic devices. A second objective will be to integrate also the 2D materials prepared in Line 2, in particular those based on coordination chemistry. For the first part, we will focus on the chemical design and functionalization of the magnetic molecules in order to make them suitable for their integration in tunneling devices. The physical characterization will be performed by H. van der Zant. For the second part, the facilities available at the ICMol will allow us to perform all the study in situ.
Spins provide one of the simplest platforms to encode a quantum bit (qubit), the elementary unit of future quantum computers. Still, performing any useful computation demands much more than realizing a robust qubit. Quantum logical operations or "qugates" between two qubits are also required, and eventually one will need a large number of qubits and a reliable procedure to integrate them into a complex circuitry that can store and process information and implement quantum algorithms. This scalability is arguably one of the challenges for which a chemistry-based approach is best-suited. Molecules, being much more versatile than atoms, are the quantum objects with the highest capacity to form non-trivial ordered states at the nanoscale and to be replicated in large numbers. Over the last decades, Molecular Magnetism has produced an array of tools to design and fine-tune magnetic molecules, in particular, molecular nanomagnets. Indeed, the design of robust molecular spin qubits is a natural evolution of the molecular engineering of nanomagnets. ICMol is strongly involved in this topic through the ERC grant DECRESIM (to Gaita-Ariño) and also through two European projects (SUMO and FATMOLS) that intend to explore the possibility of using magnetic molecules to design robust spin qubits and scalable architectures to obtain a quantum spin processor.
Specific research objectives and priorities of line 5 include:
LINE 6: MOLECULAR ELECTRONIC DEVICESSpecific research objectives and priorities of line 5 include:
O5.1) Identification of key chemical design strategies for engineering slow spin relaxation and long coherence times at a molecular scale. For reaching this goal we will build upon our already existing pioneering breakthroughs.
O5.2) Design of robust molecular spin qubits showing long coherence times. To reach this goal a five-step process is required: i) the chemical design of crystals containing the magnetic molecules of choice (lanthanoid polyoxometalates and metal endofulleres); ii) the magnetic characterization of these systems using both magnetic and spectroscopic techniques, iii) the qubit manipulation using pulsed EPR, iv) the integration of the molecular system in a superconducting resonator setup; v) the theoretical modelling of the time evolution of quantum spin states.
O5.3) Design of multi-qubit molecules. High-spin molecules provide a unique opportunity to get multiple addressable quantum states in a single molecule. This unique feature, allows to implement quantum operations within a single molecule as it behaves as a multi-qubit processor. In order to design multi-qubit molecules, the chemical, structural and electronic requirements need to be established. Then, suitable candidates will be synthesized and their spin states addressed using pulsed EPR.
O5.2) Design of robust molecular spin qubits showing long coherence times. To reach this goal a five-step process is required: i) the chemical design of crystals containing the magnetic molecules of choice (lanthanoid polyoxometalates and metal endofulleres); ii) the magnetic characterization of these systems using both magnetic and spectroscopic techniques, iii) the qubit manipulation using pulsed EPR, iv) the integration of the molecular system in a superconducting resonator setup; v) the theoretical modelling of the time evolution of quantum spin states.
O5.3) Design of multi-qubit molecules. High-spin molecules provide a unique opportunity to get multiple addressable quantum states in a single molecule. This unique feature, allows to implement quantum operations within a single molecule as it behaves as a multi-qubit processor. In order to design multi-qubit molecules, the chemical, structural and electronic requirements need to be established. Then, suitable candidates will be synthesized and their spin states addressed using pulsed EPR.
This line is the natural evolution of the previous line on Molecular Electronics and intends to go a step forward in the study of these molecular systems passing from the study of the electronic processes occurring in test devices based on molecular materials to the optimization of these devices to achieve real applications. The main goal is to develop highly luminescent stable heterostructures based on defect tolerant benign metal halide perovskites in combination with advanced molecular semiconductors and their integration into efficient planar/thin film optoelectronic devices. Primary targeted devices are: blue and white planar electroluminescent devices, high efficiency solar cells and electrically pumped lasers. We will use processing methods that are compatible with large area industrial processes, in particular focusing on vapour deposition using thermal sublimation. Accurate vapour deposition methods will allow the fabrication of perovskites in multiple layered heterostructures that passivate the perovskite crystal boundaries to increase their thermal and structural stability and above all their photoluminescence efficiency. With the sophisticated processing control, multiple quantum wells (MQWs) will be engineered, which are promising for light-emitting devices, in particular for lasers. We will also attempt to replace the toxic Pb in todays most studied perovskite materials, by less toxic materials such as Sb and Ag/Bi mixtures.
The impact of this line is large on various fields ranging from processes, materials and device engineering, physics, and energy. High efficiency, planar LEDs and solar cells, can shift the energy landscape and strongly help to meet the worlds CO2 reduction targets. The demonstration of electrically pumped lasing in easily processed thin film semiconductors will generate so far un-available fields of science.
Specific research objectives and priorities of Line 6:
The impact of this line is large on various fields ranging from processes, materials and device engineering, physics, and energy. High efficiency, planar LEDs and solar cells, can shift the energy landscape and strongly help to meet the worlds CO2 reduction targets. The demonstration of electrically pumped lasing in easily processed thin film semiconductors will generate so far un-available fields of science.
Specific research objectives and priorities of Line 6:
O6.1) Large area deposition of highly luminescent thin films. To enable the preparation of thin films of a wide range of semiconductors we will develop the processing tools, based on vapour phase deposition, implementing in-line real time monitoring using advanced spectroscopy tools such as hyperspectral imaging. The main objective is to achieve a process allowing for large area deposition of highly luminescent thin films (targets are PLQY >80%, areas 100cm2, and thickness control <20 nm).
O6.2) Efficient and stable planar blue and white LEDs achieving a luminance >100000 cd/m2, at >100 lm/W power efficiency and a stability in excess of 1000 hours. Current LEDs based on III-nitride semiconductors reach luminous efficiencies of 100-150 lm/W and are a mature technology. These LEDs are light-sources where the light originates from a central point. Alternative OLEDs using only organic semiconductors are planar emitters with efficiencies around 60 lm/W. Recently, red and green perovskite LEDs have been reported (also by us) with efficiencies in excess of 50 cd/A but with lifetimes below 1 hour. Hence, the main challenge is to extend the emission to the blue and to increase the stability. Here our objective is significantly beyond both technologies.
O6.3) Development of planar solar cells with efficiencies above >30% and a stability in excess of 1000 hours. Current PV devices are predominantly based on silicon with a record power conversion efficiency (PCE) slightly above 25%. To go beyond this level, devices employing different, complementary absorbers are needed in so-called tandem or triple junction devices. Perovskite semiconductors with the proper bandgaps can, according to calculations, raise the PCE of solar cells above 32%. For this, the cells must have a high luminous efficiency, as only then can the highest open circuit voltages (Vocs) be achieved.
O6.4) Demonstration of electrically pumped lasing in planar/thin film structures. This very challenging objective, would allow for the integration of lasers on flexible substrates generating a so far unexplored field of science and enable high volume applications.
O6.2) Efficient and stable planar blue and white LEDs achieving a luminance >100000 cd/m2, at >100 lm/W power efficiency and a stability in excess of 1000 hours. Current LEDs based on III-nitride semiconductors reach luminous efficiencies of 100-150 lm/W and are a mature technology. These LEDs are light-sources where the light originates from a central point. Alternative OLEDs using only organic semiconductors are planar emitters with efficiencies around 60 lm/W. Recently, red and green perovskite LEDs have been reported (also by us) with efficiencies in excess of 50 cd/A but with lifetimes below 1 hour. Hence, the main challenge is to extend the emission to the blue and to increase the stability. Here our objective is significantly beyond both technologies.
O6.3) Development of planar solar cells with efficiencies above >30% and a stability in excess of 1000 hours. Current PV devices are predominantly based on silicon with a record power conversion efficiency (PCE) slightly above 25%. To go beyond this level, devices employing different, complementary absorbers are needed in so-called tandem or triple junction devices. Perovskite semiconductors with the proper bandgaps can, according to calculations, raise the PCE of solar cells above 32%. For this, the cells must have a high luminous efficiency, as only then can the highest open circuit voltages (Vocs) be achieved.
O6.4) Demonstration of electrically pumped lasing in planar/thin film structures. This very challenging objective, would allow for the integration of lasers on flexible substrates generating a so far unexplored field of science and enable high volume applications.
