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  Design of two-photon molecular tandem architectures for solar cells by ab initio theory

Ørnsø, K. B., Garcia-Lastra, J. M., De La Torre, G., Himpsel, F. J., Rubio, A., & Thygesen, K. S. (2015). Design of two-photon molecular tandem architectures for solar cells by ab initio theory. Chemical Science, 6(5), 3018-3025. doi:10.1039/C4SC03835E.

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Item Permalink: http://hdl.handle.net/11858/00-001M-0000-0026-C6CF-C Version Permalink: http://hdl.handle.net/11858/00-001M-0000-0026-C6D0-6
Genre: Journal Article

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c4sc03835e.pdf (Publisher version), 689KB
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2015
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This journal is © The Royal Society of Chemistry

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https://dx.doi.org/10.1039/C4SC03835E (Publisher version)
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 Creators:
Ørnsø, Kristian B.1, Author
Garcia-Lastra, Juan M.1, 2, Author
De La Torre, Gema3, Author
Himpsel, F. J.4, Author
Rubio, Angel5, 6, Author              
Thygesen, Kristian S.1, Author
Affiliations:
1Center for Atomic-scale Materials Design, Department of Physics, Technical University of Denmark, 2800 Kgs. Lyngby, Denmark , ou_persistent22              
2Department of Energy Conversion, Technical University of Denmark, Frederiksborgvej 399, 4000 Roskilde, Denmark , ou_persistent22              
3Departamento de Quimica Organica, Facultad de Ciencias, Universidad Autonoma de Madrid, Campus de Cantoblanco, 28049 Madrid, Spain , ou_persistent22              
4Department of Physics, University of Wisconsin-Madison, 1150 University Avenue, Madison, USA , ou_persistent22              
5Nano-Bio Spectroscopy Group and ETSF Scientific Development Centre, Departamento de F, ou_persistent22              
6Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society, ou_2074320              

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 Abstract: 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.

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Language(s): eng - English
 Dates: 2014-12-112015-03-042015-03-042015-05-01
 Publication Status: Published in print
 Pages: 8
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 Table of Contents: -
 Rev. Method: Peer
 Identifiers: DOI: 10.1039/C4SC03835E
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Title: Chemical Science
Source Genre: Journal
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Publ. Info: Cambridge, UK : Royal Society of Chemistry
Pages: - Volume / Issue: 6 (5) Sequence Number: - Start / End Page: 3018 - 3025 Identifier: ISSN: 2041-6520
CoNE: https://pure.mpg.de/cone/journals/resource/2041-6520