First-principles studies of structural, electronic and optical properties of AB2 (A = Si, Ge and B = O, S) nanotubes

被引：4

作者：

Cao, Xinrui ^{[1
]}

Li, Yunsong ^{[1
]}

Cheng, Xuan ^{[1
,2
]}

Zhang, Ying ^{[1
,2
]}

机构：

[1] Xiamen Univ, Dept Mat Sci & Engn, Coll Mat, Xiamen 361005, Fujian, Peoples R China

[2] Xiamen Univ, Fujian Key Lab Adv Mat, Xiamen 361005, Fujian, Peoples R China

来源：

COMPUTATIONAL MATERIALS SCIENCE | 2012年 / 54卷

关键词：

First-principles calculations; Oxide nanotubes; Sulfide nanotubes; Electronic properties; Optical properties; SILICON-OXIDE CLUSTERS; CRYSTALLINE; STABILITY; DYNAMICS; ARRAYS;

D O I：

10.1016/j.commatsci.2011.10.014

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The structural, electronic and optical properties of AB(2) (A = Si, Ge and B = 0, S) nanotubes have been investigated by the first-principles calculations. The one-dimensional SiO2 nanotubes are predicted to be insulators with the large band gaps (similar to 6 eV), while other tubes are semiconductors. The four types of nanotubes, especially for the SiS2-4 nanotube with a large absorption coefficient (similar to 1.50 x 10(5) cm(-1)), generally exhibit strong absorption in UV region. The size dependences of optical properties on the tube-diameter are remarkable for SiO2, SiS2, and GeS2 nanotubes, while the absorption spectra in parallel (0 0 1) direction of GeO2 nanotubes are less sensitive to the radius of nanotube. (C) 2011 Elsevier B.V. All rights reserved.

引用

页码：84 / 90

页数：7

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