Impact of high pressure on the optical and electrical properties of indium-doped n-type wurtzite zinc oxide according to first principles

We investigated the lattice constants, band structure, and optical properties of In-doped n-type ZnO under high pressure according to first principles. The results show that lattice constants a and c decrease and the bandgap increases with increasing pressure. The conduction band minimum always moves to higher energy, whereas the valence band maximum moves to lower energy with increasing pressure, so the bandgap broadens. The curve shape for optical parameters is almost unchanged with increasing pressure, but all the peaks move to higher energy (blue shift). The results provide a theoretical reference for the design of UV devices comprising In-doped ZnO.