GIUV2016-278
The group's research activity focuses on the theoretical characterisation of the structural, electronic and self-assembly properties of molecular systems that act as electroactive/photoactive materials in Molecular Electronics devices (light emitting devices, photovoltaic cells, sensors, etc.). Since the performance of such devices is highly dependent on the physical processes taking place in the active layer (light absorption/emission, charge injection, charge and exciton transport, charge separation, etc.), a thorough understanding of the relationship between the constituent molecule structure of the active layer and its properties is crucial to understand the device performance and to design new materials to improve its performance. Quantum-chemical calculations are particularly useful for establishing structure-property relationships, for predicting the supramolecular organisation of molecules in the material, and for determining optical and charge and energy transport properties. In particular, the group has worked extensively on the following types of molecular materials: 1) Macrocyclic compounds: porphyrins and phthalocyanines.
2) Conductive polymers: pi-conjugated...The group's research activity focuses on the theoretical characterisation of the structural, electronic and self-assembly properties of molecular systems that act as electroactive/photoactive materials in Molecular Electronics devices (light emitting devices, photovoltaic cells, sensors, etc.). Since the performance of such devices is highly dependent on the physical processes taking place in the active layer (light absorption/emission, charge injection, charge and exciton transport, charge separation, etc.), a thorough understanding of the relationship between the constituent molecule structure of the active layer and its properties is crucial to understand the device performance and to design new materials to improve its performance. Quantum-chemical calculations are particularly useful for establishing structure-property relationships, for predicting the supramolecular organisation of molecules in the material, and for determining optical and charge and energy transport properties. In particular, the group has worked extensively on the following types of molecular materials: 1) Macrocyclic compounds: porphyrins and phthalocyanines.
2) Conductive polymers: pi-conjugated polymers.
3) Pi-conjugated oligomers: aromatic oligothiophenes and quinoids.
4) Pi-conjugated donor/acceptor compounds: electron- and hole-bearing materials.
5) Fullerenes and supramolecular associates of fullerenes and nanotubes.
6) Electroluminescent systems: transition metal ion complexes.
7) Electroactive supramolecular polymers: structure, optical and transport properties.
8) Organic semiconductors: charge and energy transport properties.
9) Metal-organic networks (MOFs): structure and conductive properties.
10) Perovskite solar cells: organic electron/hole carriers and properties.
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- Caracterizacion y diseño de materiales electroactivos para electronica molecular utilizando las herramientas de la quimica teorica
- Electroluminescent systems based on ionic transition-metal complexes.Theoretical design of transition metal ionic complexes for use as light-emitting materials in OLED (Organic Light-Emitting Diodes) and LEC (Light-Emitting Electrochemical Cells) electroluminescent devices.
- Donor-acceptor systems for molecular electronics.Quantum-chemical characterisation of the structural, electronic and optical properties of pi-conjugated donor-acceptor systems used as electroactive materials in organic optoelectronic (light-generating) or photovoltaic (electricity-generating) devices.
- Electroactive supramolecular associates and polymers.Theoretical study of the non-covalent interactions that determine the supramolecular organisation of electroactive molecules forming associates and polymers with conductive and optical properties of interest in molecular electronics.
| Name | Nature of participation | Entity | Description |
|---|---|---|---|
| ENRIQUE ORTI GUILLEN | Director | Universitat de València | |
| Research team | |||
| JOAQUIN CALBO ROIG | Member | Universitat de València | |
| JUAN ARAGO MARCH | Member | Universitat de València | |
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- Institute of Molecular Science (ICMOL)
- Complejos iónicos de Ir(III), Complejos iónicos de Cu(I), Cálculos químico-cuánticos, Emisión de luz, Electroluminiscencia
- Sistemas dador/aceptor, Cálculos químico-cuánticos, Inyección de carga, Transporte de carga, Fotovoltaica orgánica
- Interacciones intermoleculares, organización supramolecular, polímeros supramoleculares, Cálculos teóricos
