Formation, Structures and Electronic Properties of Silicene Oxides on Ag(111)
来源期刊：JOURNAL OF MATERIALS SCIENCE TECHNOLOG2017年第7期
论文作者：Muhammad Ali Zhenyi Ni Stefaan Cottenier Yong Liu Xiaodong Pi Deren Yang
文章页码：751 - 757
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.
Muhammad Ali1，Zhenyi Ni1，Stefaan Cottenier2，Yong Liu1，Xiaodong Pi1，Deren Yang1
1. State Key Laboratory of Silicon Materials and School of Materials Science and Engineering, Zhejiang University2. Center for Molecular Modeling (CMM) and Department of Materials Science and Engineering (DMSE), Ghent University
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.
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