Quantitative structure–property relationship modeling of Grätzel solar cell dyes
Article first published online: 12 NOV 2013
Copyright © 2013 Wiley Periodicals, Inc.
Journal of Computational Chemistry
Volume 35, Issue 3, pages 214–226, 30 January 2014
How to Cite
How to cite this article: J. Comput. Chem. 2014, 35, 214–226. DOI: 10.1002/jcc.23485, , .
- Issue published online: 25 DEC 2013
- Article first published online: 12 NOV 2013
- Manuscript Accepted: 11 OCT 2013
- Manuscript Revised: 4 OCT 2013
- Manuscript Received: 4 MAY 2013
- eVITA [Norwegian Research Council (NFR)]. Grant Number: 205273
- quantitative structure-property relationship;
- coumarin dyes;
- comparative molecular field analysis
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 (VOC), short-circuit current (JSC) and the peak absorption wavelength . 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.