Modeling of open-circuit voltage of phenyl-C61-butyric acid methyl ester-like based bulk-heterojunction solar cells

Abstract

New materials are currently being sought for use in active layers of bulk-heterojunction organic solar cells, and computational modeling plays an important role in this search. Although open circuit voltage (Voc) is one of the fundamental quantities that determine the efficiency of a solar cell, there is no consensus on the best way to estimate this magnitude for new materials from calculations of the electronic structure. In this paper, we compare ways of predicting Voc values employing a diverse group of blends and conclude that it is possible to have a good prediction tool for organic solar cells based on phenyl-C61-butyric acid methyl ester (PCBM) acceptor molecules.