Optical and electronic properties of doped p -type CuI: Explanation of transparent conductivity from first principles

Abstract

We report properties of the reported transparent conductor CuI, including the effect of heavy $p$-type doping. The results, based on first principles calculations, include analysis of the electronic structure and calculations of optical and dielectric properties. We find that the origin of the favorable transparent conducting behavior lies in the absence in the visible of strong interband transitions between deeper valence bands and states at the valence band maximum that become empty with $p$-type doping. Instead, strong interband transitions to the valence band maximum are concentrated in the infrared with energies below 1.3 eV. This is contrast to the valence bands of many wide band gap materials. Turning to the mobility we find that the states at the valence band maximum are relatively dispersive. This originates from their antibonding Cu $d$ - I $p$ character. We find a modest enhancement of the Born effective charges relative to nominal values, leading to a dielectric constant $\varepsilon(0)$=6.3. This is sufficiently large to reduce ionized impurity scattering, leading to the expectation that the properties of CuI can be still can be significantly improved through sample quality.