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Quantitative structure–property relationship modeling of Grätzel solar cell dyes
Author(s) -
Venkatraman Vishwesh,
Åstrand PerOlof,
Kåre Alsberg Bjørn
Publication year - 2013
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.23485
Subject(s) - photovoltaic system , dye sensitized solar cell , solar cell , energy conversion efficiency , absorption (acoustics) , open circuit voltage , short circuit , eigenvalues and eigenvectors , materials science , property (philosophy) , voltage , biochemical engineering , computer science , optoelectronics , chemistry , engineering , electrical engineering , physics , philosophy , electrode , quantum mechanics , epistemology , electrolyte , composite material
With fossil fuel reserves on the decline, there is increasing focus on the design and development of low‐cost organic photovoltaic devices, in particular, dye‐sensitized solar cells (DSSCs). The power conversion efficiency (PCE) of a DSSC is heavily influenced by the chemical structure of the dye. However, as far as we know, no predictive quantitative structure‐property relationship models for DSSCs with PCE as one of the response variables have been reported. Thus, we report for the first time the successful application of comparative molecular field analysis (CoMFA) and vibrational frequency‐based eigenvalue (EVA) descriptors to model molecular structure‐photovoltaic performance relationships for a set of 40 coumarin derivatives. The results show that the models obtained provide statistically robust predictions of important photovoltaic parameters such as PCE, the open‐circuit voltage ( V OC ), short‐circuit current ( J SC ) and the peak absorption wavelengthλ max . Some of our findings based on the analysis of the models are in accordance with those reported in the literature. These structure‐property relationships can be applied to the rational structural design and evaluation of new photovoltaic materials. © 2013 Wiley Periodicals, Inc.