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Issue 35, 2012
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Perspectives on ab initio molecular simulation of excited-state properties of organic dye molecules in dye-sensitised solar cells

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Abstract

In this mini-review, we summarise and critique the emerging field of quantum-based molecular simulation of dye-sensitised solar cells (DSSCs), with particular focus on the deployment of organic-based dyes therein. We assess the underlying methodologies, including developments, pitfalls and challenges, whilst gauging predictive performance vis-à-vis experimental performance. The predictive capabilities of simulation methods with respect to elucidation of underlying methods is considered in the light of progress towards the ultimate goal of predictive in silico design of DSSCs, to complement hand-in-hand experimental approaches in the development of state-of-the-art DSSC devices.

Graphical abstract: Perspectives on ab initio molecular simulation of excited-state properties of organic dye molecules in dye-sensitised solar cells

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Article information


Submitted
18 Jun 2012
Accepted
04 Jul 2012
First published
31 Jul 2012

Phys. Chem. Chem. Phys., 2012,14, 12044-12056
Article type
Perspective

Perspectives on ab initio molecular simulation of excited-state properties of organic dye molecules in dye-sensitised solar cells

S. Agrawal, N. J. English, K. R. Thampi and J. M. D. MacElroy, Phys. Chem. Chem. Phys., 2012, 14, 12044
DOI: 10.1039/C2CP42031G

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