Effects of hole doping on the electronic and optical properties of transparent conducting copper iodide

TL;DR

This study uses ab initio calculations to explore how doping copper iodide with sulfur and selenium can enhance its conductivity while maintaining transparency, aiding its use in transparent electronics.

Contribution

It provides computational evidence that sulfur and selenium doping improve hole concentration and mobility without compromising transparency in CuI.

Findings

Sulfur and selenium doping increase hole concentration effectively.

Doped CuI maintains high transparency in the visible spectrum.

Doping enhances hole mobility, beneficial for electronic applications.

Abstract

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.