期刊
DYES AND PIGMENTS
卷 114, 期 -, 页码 69-77出版社
ELSEVIER SCI LTD
DOI: 10.1016/j.dyepig.2014.10.026
关键词
QSPR; Phenothiazine; DSSC; EVA; Photovoltaics; Chemometrics
资金
- Norwegian Research Council (NFR) from the eVITA [205273]
- Norwegian Research Council (NFR) from the CLIMIT [233776]
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.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据