Transparent copper iodide: possible dopants.

In our most recent work, the zinc blende (γ) phase of copper iodide –which holds the record hole conductivity for intrinsic transparent p-type semiconductors– was studied using a high-throughput approach. Eight impurities suitable for n-type doping were discovered. Unfortunately, our work also reveals that donor doping is hindered by compensating native defects, making ambipolar doping unlikely.

Atomic and electronic structure of CuI. Left: Atomic structure of the 64 atom CuI supercell used in calculations. The different defect sites are indicated by bright blue spheres, copper atoms are shown in light green, and iodine atoms in red. Right: Electronic band structure (calculated using PBE0) along selected high-symmetry directions and the corresponding partial density of states. Red points around G indicate the shift in energy due to spin–orbit coupling contribution. The resultant change in the band gap is also indicated.

This article is part of the themed collection: 2019 PCCP HOT Articles, and is free to download for couple of months. It was selected for the September Cover of PCCP !