Ab initio modeling of N–H, P–H and As–H defects in ZnSe

Abstract

We have investigated the hydrogenation of group-V impurities (NSe, PSe and AsSe) in ZnSe by ab initio modeling. From the energetics, we conclude that among all sites considered for the H-atom, the bond centered location between Zn and the substitutional impurity, is the favorite. Metastable states by 0.6, 0.4 and 0.5eV were found for structures where H is antibonded to N, P and As, respectively. The calculated local vibrational mode frequencies for N–H and As–H agree well with the available experimental data, whereas a 2331cm−1 stretch and a 392cm−1 wag mode frequencies are anticipated for P–H.