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首页> 外文期刊>Physical review >Vibrational properties of the H-N-H complex in dilute III-N-V alloys: Infrared spectroscopy and density functional theory
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Vibrational properties of the H-N-H complex in dilute III-N-V alloys: Infrared spectroscopy and density functional theory

机译：稀III-N-V合金中H-N-H络合物的振动特性：红外光谱和密度泛函理论

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摘要

The nitrogen and hydrogen vibrational modes of hydrogenated GaAs_(1-y)N_y and GaP_(1-y)N_y have been studied by infrared absorption spectroscopy and density functional theory. Data for the stretching modes observed for samples containing both hydrogen and deuterium show that the dominant defect complex contains two weakly coupled N-H stretching modes. Theory predicts an H-N-H complex with C_(1h) symmetry whose vibrational properties are in excellent agreement with experiment. Additional results provide further support for the defect model that has been proposed. Uniaxial stress results confirm that the symmetry of the H-N-H complex must be lower than trigonal. The vibrational properties predicted by theory for the H-N-H complex also lead to an assignment of the wagging modes that are observed. Experimental and theoretical results for GaAs_(1-y)N_y, and GaP_(1-y)N_y are remarkably similar, showing that the same H-N-H defect complex is responsible for the properties of H in these fascinating materials.
机译：通过红外吸收光谱和密度泛函理论研究了氢化GaAs_（1-y）N_y和GaP_（1-y）N_y的氮和氢振动模式。对于同时包含氢和氘的样品观察到的拉伸模式数据表明，主要缺陷复合物包含两种弱耦合的N-H拉伸模式。理论预言了具有C_（1h）对称性的H-N-H配合物，其振动特性与实验吻合良好。其他结果为已经提出的缺陷模型提供了进一步的支持。单轴应力结果证实，H-N-H配合物的对称性必须低于三角形。理论上预测的H-N-H配合物的振动特性也会导致观察到的摆动模式的分配。 GaAs_（1-y）N_y和GaP_（1-y）N_y的实验和理论结果非常相似，表明相同的H-N-H缺陷配合物负责这些迷人材料中的H的性质。

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