Electronic structure and optical properties of substitutional and interstitial phosphor-doped ZnO

Using first-principles method, electronic structure and optical properties of phosphorus-doped ZnO for the possible substitutional (PZn, PO) and interstitial (Ptet, Poct) doping are investigated. PO gives p-type conductivity, but others show n-type. PO and Ptet has a significant difference in optical properties due to the contribution of P 3p states at Fermi level.