Quantum confinement and electronic properties of silicon nanowires.
Quantum confinement and electronic properties of silicon nanowires.
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DOI：
10.1103/physrevlett.92.236805
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发表时间：
2004-06
影响因子：
8.6
通讯作者：
Xinyuan Zhao;Ching-Ming Wei;Li Yang;M. Chou
中科院分区：
文献类型：
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作者：
Xinyuan Zhao;Ching-Ming Wei;Li Yang;M. Chou
从第一性原理出发，我们研究了氢钝化硅纳米线沿[110]和[111]方向的结构、电子和光学性质，其直径d可达4.2 nm。研究了禁带尺寸和取向的关系，并用GW近似对局域密度禁带进行了修正。对于d<；2.2 nm，量子限制变得重要，其中介电函数表现出强烈的各向异性，并且新的低能吸收峰开始出现在极化的介电函数的虚部沿线轴。
We investigate the structural, electronic, and optical properties of hydrogen-passivated silicon nanowires along [110] and [111] directions with diameter d up to 4.2 nm from first principles. The size and orientation dependence of the band gap is investigated and the local-density gap is corrected with the GW approximation. Quantum confinement becomes significant for d<2.2 nm, where the dielectric function exhibits strong anisotropy and new low-energy absorption peaks start to appear in the imaginary part of the dielectric function for polarization along the wire axis.