Issue 5, 2015

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

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.

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

Supplementary files

Article information

Article type
Edge Article
Submitted
11 dic. 2014
Accepted
04 mar. 2015
First published
04 mar. 2015
This article is Open Access

All publication charges for this article have been paid for by the Royal Society of Chemistry
Creative Commons BY license

Chem. Sci., 2015,6, 3018-3025

Author version available

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

K. B. Ørnsø, J. M. Garcia-Lastra, G. De La Torre, F. J. Himpsel, A. Rubio and K. S. Thygesen, Chem. Sci., 2015, 6, 3018 DOI: 10.1039/C4SC03835E

This article is licensed under a Creative Commons Attribution 3.0 Unported Licence. You can use material from this article in other publications without requesting further permissions from the RSC, provided that the correct acknowledgement is given.

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