Ab initio prediction of SiC nanotubes with negative strain energy

被引：4

作者：

Alfieri, G. ^{[1
]}

Kimoto, T. ^{[1
]}

机构：

[1] Kyoto Univ, Dept Elect Sci & Engn, Kyoto 6158510, Japan

来源：

APPLIED PHYSICS LETTERS | 2014年 / 104卷 / 03期

基金：

日本学术振兴会;

关键词：

SILICON-CARBIDE NANOTUBES;

D O I：

10.1063/1.4863500

中图分类号：

O59 [应用物理学];

学科分类号：

摘要：

Single-layer SiC nanotubes (SiCNTs) are known to be metastable structures that is why only nanotubular fibers or polygrained nanotubes have been obtained experimentally. In this study, we report on how hydrogen helps to overcome the metastability of SiCNTs. Starting from SiC graphitic sheets, we analyzed the impact of either partial or full hydrogenation on the electronic properties and structural stability of SiCNTs. It is shown that, in general, hydrogenation widens the band gap of both SiC graphitic sheets and nanotubes and, irrespective of the difference in chirality and diameter, leads to the formation of energetically stable SiCNTs. (C) 2014 AIP Publishing LLC.

引用

页数：3

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