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Design of two-photon molecular tandem architectures for solar cells by ab initio theory
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...
Autores principales: | , , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
Royal Society of Chemistry
2015
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5657411/ https://www.ncbi.nlm.nih.gov/pubmed/29142685 http://dx.doi.org/10.1039/c4sc03835e |
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author | Ørnsø, Kristian B. Garcia-Lastra, Juan M. De La Torre, Gema Himpsel, F. J. Rubio, Angel Thygesen, Kristian S. |
author_facet | Ørnsø, Kristian B. Garcia-Lastra, Juan M. De La Torre, Gema Himpsel, F. J. Rubio, Angel Thygesen, Kristian S. |
author_sort | Ørnsø, Kristian B. |
collection | PubMed |
description | 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. |
format | Online Article Text |
id | pubmed-5657411 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2015 |
publisher | Royal Society of Chemistry |
record_format | MEDLINE/PubMed |
spelling | pubmed-56574112017-11-15 Design of two-photon molecular tandem architectures for solar cells by ab initio theory Ørnsø, Kristian B. Garcia-Lastra, Juan M. De La Torre, Gema Himpsel, F. J. Rubio, Angel Thygesen, Kristian S. Chem Sci Chemistry 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. Royal Society of Chemistry 2015-05-01 2015-03-04 /pmc/articles/PMC5657411/ /pubmed/29142685 http://dx.doi.org/10.1039/c4sc03835e Text en This journal is © The Royal Society of Chemistry 2015 http://creativecommons.org/licenses/by/3.0/ This article is freely available. This article is licensed under a Creative Commons Attribution 3.0 Unported Licence (CC BY 3.0) |
spellingShingle | Chemistry Ørnsø, Kristian B. Garcia-Lastra, Juan M. De La Torre, Gema Himpsel, F. J. Rubio, Angel Thygesen, Kristian S. Design of two-photon molecular tandem architectures for solar cells by ab initio theory |
title | Design of two-photon molecular tandem architectures for solar cells by ab initio theory
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title_full | Design of two-photon molecular tandem architectures for solar cells by ab initio theory
|
title_fullStr | Design of two-photon molecular tandem architectures for solar cells by ab initio theory
|
title_full_unstemmed | Design of two-photon molecular tandem architectures for solar cells by ab initio theory
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title_short | Design of two-photon molecular tandem architectures for solar cells by ab initio theory
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title_sort | design of two-photon molecular tandem architectures for solar cells by ab initio theory |
topic | Chemistry |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5657411/ https://www.ncbi.nlm.nih.gov/pubmed/29142685 http://dx.doi.org/10.1039/c4sc03835e |
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