Nonlinear Concentration-Dependent Electronic and Optical Properties of Si1–xGex Alloy Nanowires
Nonlinear Concentration-Dependent Electronic and Optical Properties of Si1–xGex Alloy Nanowires
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DOI：
10.1021/jp304372w
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发表时间：
2012-08
影响因子：
3.7
通讯作者：
Yixi Zhang;G. Xiang;Gangxu Gu;Rui-min Li;D. He;Xi Zhang
中科院分区：
文献类型：
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作者：
Yixi Zhang;G. Xiang;Gangxu Gu;Rui-min Li;D. He;Xi Zhang
用第一性原理计算方法研究了Si1-xGex替代合金纳米线的非线性电学和光学性质。发现了Ge(或Si)原子的不均匀分布，以及由此产生的Ge或Si原子的轨道杂化导致了Si1-xGex合金NW的电子性质与Ge浓度的非线性关系，这为沿三个方向调制NW的带隙性质提供了一种有效的途径。此外，(110)取向的合金NWS对太阳辐射具有很强的吸收能力和较高的量子产率，这意味着Si1-xGex合金NW在纳米级的光电子学应用中具有很大的潜力。
Nonlinear concentration-dependent electronic and optical properties of the Si1–xGex substitutional alloy nanowires are investigated using first-principles calculations. The nonuniform distribution of Ge (or Si) atoms is found, and the resulting orbital hybridization of the inner Ge or Si atoms results in the nonlinear Ge concentration dependence of electronic properties in the Si1–xGex alloy NWs, which suggests an effective approach to modulate band-gap properties of the NWs along all three directions. Moreover, a strong adsorption of solar radiation and a high quantum yield is predicted in (110)-oriented alloy NWs, which implies a great potential of Si1–xGex alloy NWs in the optical electronics applications on nanoscale.