Hydrogen pairs and local vibrational frequencies in H-irradiatedGaAs1−yNy
Hydrogen pairs and local vibrational frequencies in H-irradiatedGaAs1−yNy
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H 辐照的 GaAs1−yNy 中的氢对和局部振动频率
DOI：
10.1103/physrevb.72.073202
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发表时间：
2005
影响因子：
3.7
通讯作者：
S. Zhang
中科院分区：
文献类型：
--
作者：
M. Du;S. Limpijumnong;S. Zhang
第一性原理总能量计算表明，氢辐照的GaAs1�YNY中的质子弛豫遵循一条能量路径，形成带电的二氢化合物，而不是电荷中性的H2*一氢化合物。由于样品被接地，随后将发生电荷中和，这将导致二氢化合物的自发倾斜。这个倾斜的N-2H模型解释了最近令人费解的红外观测，恢复了GaAs的带隙和晶格参数，以及由X射线吸收近边结构实验确定的二氢化合物对称性。它也可能对其他固体中的离子注入研究有广泛的影响。
First-principles total energy calculations show that proton relaxation in H-irradiated GaAs1�yNy follows an energy pathway to form a charged dihydride, instead of the charge-neutral H 2 * monohydride. Charge neutralization will take place later, as the sample is grounded, which will lead to the spontaneous canting of the dihydrides. This canted N–2H model explains the recent puzzling IR observation, the recoveries of the GaAs band gap and lattice parameter, and the dihydride symmetry determined by the x-ray absorption near-edge structure experiment. It may also have broad implications for ion implantation studies in other solids.