Theoretical Study of Phosphorus Impurity Incorporation in ZnO

ZnO is a transparent semiconductor that can be used in optoelectronic applications. However, substitution of O with group-V impurities has been suggested as a solution for achieving p-type electrical doping. First-principles local density functional theory has been used extensively to study the properties of P-doping in ZnO. These results were in agreement with those of previous studies. This means that the donor level is the dominant yielding n-type ZnO when the Zn atom is replaced with a phosphor atom (PZn), and the acceptor level can be created when a PZn complex with two Zn atoms (two vacancies) is formed, but they are not particularly shallow. By substituting P atoms with O atoms in the positively charged state, a P-O bond was formed, yielding deep donor and acceptor levels. In addition, interstitial P has been studied, and it has been shown that it can be easily formed with substitutional P and can enhance the n-type over p-type conductivity in P-doped ZnO.