Design of two-photon molecular tandem architectures for solar cells by ab initio theory
| Autor: | Kristian Sommer Thygesen, Gema de la Torre, Kristian Baruël Ørnsø, Angel Rubio, Juan María García-Lastra, F. J. Himpsel |
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| Přispěvatelé: | UAM. Departamento de Química Orgánica, European Commission, Eusko Jaurlaritza, European Research Council, Department of Energy (US), Danish Council for Independent Research, Ministerio de Economía y Competitividad (España) |
| Jazyk: | angličtina |
| Rok vydání: | 2015 |
| Předmět: |
Solar cells
Photon 02 engineering and technology 010402 general chemistry 7. Clean energy 01 natural sciences Molecular physics law.invention Atomic orbital law Computational chemistry Ab initio quantum chemistry methods Solar cell Molecule Molecular orbital Photons Tandem Chemistry General Chemistry Química 021001 nanoscience & nanotechnology 0104 chemical sciences Intersystem crossing ddc:540 Molecular orbitals 0210 nano-technology |
| Zdroj: | Ørnsø, K B, García Lastra, J M, De La Torre, G, Rubio, A & Thygesen, K S 2015, ' Design of two-photon molecular tandem architectures for solar cells by ab initio theory ', Chemical Science, vol. 6, pp. 3018-3025 . https://doi.org/10.1039/C4SC03835E Chemical science 6(5), 3018-3025 (2015). doi:10.1039/C4SC03835E Chemical Science Digital.CSIC. Repositorio Institucional del CSIC instname Biblos-e Archivo. Repositorio Institucional de la UAM |
| DOI: | 10.1039/c4sc03835e |
| Popis: | This article is licensed under a Creative Commons Attribution 3.0 Unported Licence. An extensive database of spectroscopic properties of molecules from ab initio calculations is used to design molecular complexes for use in tandem solar cells that convert two photons into a single electron-hole pair, thereby increasing the output voltage while covering a wider spectral range. Three different architectures are considered: the first two involve a complex consisting of two dye molecules with appropriately matched frontier orbitals, connected by a molecular diode. Optimized combinations of dye molecules are determined by taking advantage of our computational database of the structural and energetic properties of several thousand porphyrin dyes. The third design is a molecular analogy of the intermediate band solar cell, and involves a single dye molecule with strong intersystem crossing to ensure a long lifetime of the intermediate state. Based on the calculated energy levels and molecular orbitals, energy diagrams are presented for the individual steps in the operation of such tandem solar cells. We find that theoretical open circuit voltages of up to 1.8 V can be achieved using these tandem designs. Questions about the practical implementation of prototypical devices, such as the synthesis of the tandem molecules and potential loss mechanisms, are addressed. KBØ and KST would like to thank the Danish Council for Independent Research's DFF-Sapere Aude program (grant no. 11-1051390) for financial support. JMGL acknowledges support from the Spanish Ministry of Economy and Competitiveness under Projects FIS2010-21282-C02-01 and FIS2012-30996 and through Ramon y Cajal grant RYC-2011-07782. FJH acknowledges funding by the Department of Energy, Basic Energy Sciences, Contract no. DE-SC0006931. AR acknowledges financial support from the European Research Council Advanced Grant DYNamo (ERC-2010-AdG-267374), Spanish Grant (FIS2013-46159-C3-1-P), Grupos Consolidados UPV/EHU del Gobierno Vasco (IT578-13) and European Community FP7 project CRONOS (Grant number 280879-2). |
| Databáze: | OpenAIRE |
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