Search for Hole Transport Materials for Perovskite Solar Cells by Electronic Structure Informatics

Abstract

In recent years, great attention has been paid to the development of the perovskite solar cell as a low-cost photovoltaic device. In order to reduce the fabrication cost, it has been considered that the performance of organic hole transport material (HTM) should be more improved because of their insufficient hole mobility and high material cost. In this study, the electronic-structure calculation is applied to establish quantitative relation between electronic descriptors and experimentally measured hole mobility of organic HTMs. Through the multiple regression analysis, it is shown that the obtained mathematical equation representing the correlation is reasonable in accuracy. The analysis also suggests some critical electronic factors which would be useful for material search of new organic HTMs.