2022/12/21 by Seifert, Michael, Marques, Miguel A. L., Botti, Silvana
#FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci)
paper · doi:10.48550/arxiv.2212.10855
Zincblende copper iodide has been attracting growing interest as p-type semiconductor for applications in transparent electronics and transparent thermoelectrics. A key step towards technological applications is the possibility to enhance copper iodide (CuI) conductivity by doping without deteriorating transparency. A recent high-throughput computational study revealed that chalcogen substitutions on iodine sites can act as shallow acceptors. Following computational predictions, doping by oxygen, sulfur and selenium substitutions on iodine sites has recently been realized in the laboratory, showing however that few experimental challenges have still to be tackled on the way to technological applications. We investigate here by means of \it ab initio calculations the effect of such substitutions on the electronic and optical properties of CuI. Our results suggest that sulfur and selenium doping are the best candidates to obtain a controllable increase of hole concentrations, while preserving at the same time transparency in the visible and high hole mobility.