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- W1970028496 abstract "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 0.5 eV 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 2331 cm −1 stretch and a 392 cm −1 wag mode frequencies are anticipated for P–H." @default.
- W1970028496 created "2016-06-24" @default.
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- W1970028496 date "2003-12-01" @default.
- W1970028496 modified "2023-09-27" @default.
- W1970028496 title "Ab initio modeling of N–H, P–H and As–H defects in ZnSe" @default.
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- W1970028496 doi "https://doi.org/10.1016/j.physb.2003.09.066" @default.
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