First-principles study of electronic and optical properties of Ni-doped silicon nanowires

被引：8

作者：

Liang Wei-Hua ^{[1
]}

Ding Xue-Cheng ^{[1
]}

Chu Li-Zhi ^{[1
]}

Deng Ze-Chao ^{[1
]}

Guo Jian-Xin ^{[1
]}

Wu Zhuan-Hua ^{[1
]}

Wang Ying-Long ^{[1
]}

机构：

[1] Hebei Univ, Coll Phys Sci & Technol, Baoding 071002, Peoples R China

来源：

ACTA PHYSICA SINICA | 2010年 / 59卷 / 11期

基金：

中国国家自然科学基金;

关键词：

silicon nanowires; doping; electronic structure; optical properties; AVERAGE SIZE; ZNO; AR;

D O I：

10.7498/aps.59.8071

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

Structural stability,,electronic and optical properties of Ni-doped silicon nanowires are investigated by first-principles calculations based on the density functional theory. The results show that Ni can preferentially occupy substitutional sites near the surface of silicon nanowire. The doping of Ni atom in silicon nanowire introduces the impurity levels. The impurity level is mainly contributed by Ni 3d orbital. The decrease of the band gap results from the coupling of Ni 3d and Si 3p states. A strong absorption peak occurs in the low energy region of Ni-doped silicon nanowire, accompanied by the widening of the absorption band.

引用

页码：8071 / 8077

页数：7

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