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首页> 外文期刊>Physica status solidi, B. Basic research >Structural, electronic and optical properties of II-IV-N-2 compounds (II = Be, Zn; IV = Si, Ge)
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Structural, electronic and optical properties of II-IV-N-2 compounds (II = Be, Zn; IV = Si, Ge)

机译:II-IV-N-2化合物的结构,电子和光学性质(II = Be,Zn; IV = Si,Ge)

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摘要

A detailed study of structural, electronic and optical properties of II-IV-N-2 ternary compounds (II = Be, Zn; IV = Si, Ge) has been performed by means of ab initio density functional theory calculations. The germanium containing compounds were found to be direct-gap semiconductors with gaps of 3.37 eV and 1.67 eV for BeGeN2 and ZnGeN2, respectively, with oscillator strength of direct transition comparable to GaN. Two other silicon containing compounds are characterized by indirect gaps of 5.19 (3.32) eV for BeSiN2 (ZnSiN2). Crystal structure being orthorhombic and lattice parameters for BeSiN2 and ZnSiN2 are in good agreement with the available experimental data.
机译:II-IV-N-2三元化合物(II = Be,Zn; IV = Si,Ge)的结构,电子和光学性质的详细研究已通过从头算密度泛函理论计算的方式进行。发现含锗化合物是直接间隙半导体,其对于BeGeN2和ZnGeN2的间隙分别为3.37 eV和1.67 eV,其直接跃迁的振荡器强度可与GaN媲美。其他两种含硅化合物的特征是BeSiN2(ZnSiN2)的间接间隙为5.19(3.32)eV。 BeSiN2和ZnSiN2的正交晶体结构和晶格参数与现有实验数据吻合良好。

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