Computational Screening for New Generation Photovoltaic Materials

Abstract
The present study is devoted to singlet fission chromophores – a rare kind of molecules, which, upon excitation, may double the charge carriers in a solar cell, overcome the Shockley–Queisser limit and boost the development of new generation organic based solar cells. In order to find new potential singlet fission chromophores, we have developed computational screening procedure implementing quantum-chemical approaches, machine learning algorithms and chemometrics methods ...