A quantitative structure-property relationship study of the photovoltaic performance of phenothiazine dyes

Quantitative structure-property relationships (QSPR) are developed for a set of phenothiazine dyes used in dye sensitized solar cells (DSSCs). To this purpose, we have employed a number of structural descriptor variables ranging from representations based on the atom's environment to those that exploit semi-empirical molecular orbital information. We show that robust linear statistical regression models can be obtained for important photovoltaic parameters such as the power conversion efficiency (PCE), the open-circuit voltage (V-oc) and the short-circuit current (J(sc)). Overall, models based on eigenvalue (EVA) descriptors derived from vibrational frequencies, demonstrated the best predictive ability for both the calibration and independent test sets. The high predictive power of these models accompanied by the ease of computation can pave the way for rapid screening of new potential dyes and computer-aided materials design. (C) 2014 Elsevier Ltd. All rights reserved.