Formation, Structures and Electronic Properties of Silicene Oxides on Ag(111)

被引：1
|
作者：
Muhammad Ali [1 ]
Zhenyi Ni [1 ]
Stefaan Cottenier [2 ]
Yong Liu [1 ]
Xiaodong Pi [1 ]
Deren Yang [1 ]
机构：
[1] State Key Laboratory of Silicon Materials and School of Materials Science and Engineering, Zhejiang University
[2] Center for Molecular Modeling (CMM) and Department of Materials Science and Engineering (DMSE), Ghent University
来源：
Journal of Materials Science & Technology | 2017年 / 33卷 / 07期
基金：
中国国家自然科学基金;
关键词：
Silicene oxides; Ag(111); Density functional theory; Oxidation; Hybridization; Band gap;
D O I：
暂无
中图分类号：
TQ127.2 [硅及其无机化合物];
学科分类号：
0817 ;
摘要：
The formation, structural and electronic properties of silicene oxides(SOs) that result from the oxidation of silicene on Ag(111) surface have been investigated in the framework of density functional theory(DFT).It is found that the honeycomb lattice of silicene on the Ag(111) surface changes after the oxidation. SOs are strongly hybridized with the Ag(111) surface so that they possess metallic band structures. Charge accumulation between SOs and the Ag(111) surface indicates strong chemical bonding, which dramatically affects the electronic properties of SOs. When SOs are peeled off the Ag(111) surface, however, they may become semiconductors.
引用
收藏
页码：751 / 757
页数：7
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