Open AccessVirtual screening of nitrogen-, phosphorous- and halide-containing materials as p-type transparent conductors
Author(s) -
Hendrik Wiebeler,
Ramya Kormath Madam Raghupathy,
Hossein Mirhosseini,
Thomas D. Kühne
Publication year - 2020
Publication title -
jphys materials
Language(s) - English
Resource type - Journals
ISSN - 2515-7639
DOI - 10.1088/2515-7639/abc762
Subject(s) - halide , ternary operation , pnictogen , materials science , electrical conductor , ab initio , type (biology) , optoelectronics , inorganic chemistry , computer science , chemistry , physics , condensed matter physics , composite material , organic chemistry , geology , superconductivity , programming language , paleontology
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, BaSiN 2 is the most promising compound.