Double perovskites as p-type conducting transparent semiconductors: a high-throughput search

Abstract

We perform a systematic study of the family of quaternary halide perovskites in order to find good candidates for transparent p-type conduction. This is achieved by using high-throughput techniques based on density-functional theory, and by screening the materials with regard to their stability, electronic band gap, and hole effective masses. We find a total of 17 double perovskites with promising properties, 10 of which not including toxic or rare chemical elements. Furthermore, in most of these systems, doping might be achieved by adjusting the chemical potential of the two cations during the growth process. Due to chemical similarity, we expect that these materials are compatible with current photovoltaic technology based on organic halide perovskites.