Virtual screening of nitrogen-, phosphorous- and halide-containing materials as p-type transparent conductors

Abstract

Abstract In this work, a high-throughput screening of binary and ternary pnictide- and halide-based compounds is performed to identify promising p-type transparent conductors. Our investigation profits from the emergence of open-access databases based on ab-initio results. The band gap, stability, hole effective mass, and p-type dopability are employed for the materials screening and the validity of these descriptors is discussed. Among the final candidates, BaSiN2 is the most promising compound.