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Design of two-photon molecular tandem architectures for solar cells by ab initio theory
- Source :
- 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
- Publication Year :
- 2015
- Publisher :
- Royal Society of Chemistry, 2015.
-
Abstract
- This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.<br />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.<br />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).
- Subjects :
- 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
Subjects
Details
- Language :
- English
- Database :
- OpenAIRE
- Journal :
- 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
- Accession number :
- edsair.doi.dedup.....d1011bff3f40d9535862857965541269