Abstract
We present a theoretical investigation on the structural, electronic properties and vibrational mode of nitrogen impurities in ZnO. The atomic structures, formation and transition energies and vibrational modes of (NO 3 ) i interstitial or NO 4 substituting on an oxygen site ZnO were computed using ab initio total energy methods. Based on Local density functional theory, our calculations are in agreement with one interpretation of bound-excition photoluminescence for N-doped ZnO. First-principles calculations show that (NO 3 ) i defects interstitial or NO 4 substituting on an Oxygen site in ZnO are important suitable impurity for p-type doping in ZnO. However, many experimental efforts have not resulted in reproducible p-type material with N 2 and N 2 O doping. by means of first-principle pseudo-potential calculation we find that the use of NO or NO 2 with O gas might help the experimental research to resolve the challenge of achieving p-type ZnO.