title: Silicene oxides: formation, structures and electronic properties.
abstract: Understanding the oxidation of silicon has been critical to the success of all types of silicon materials, which are the cornerstones of modern silicon technologies. For the recent experimentally obtained two-dimensional silicene, oxidation should also be addressed to enable the development of silicene-based devices. Here we focus on silicene oxides (SOs) that result from the partial or full oxidation of silicene in the framework of density functional theory. It is found that the formation of SOs greatly depends on oxidation conditions, which concern the oxidizing agents of oxygen and hydroxyl. The honeycomb lattice of silicene may be preserved, distorted or destroyed after oxidation. The charge state of Si in partially oxidized silicene ranges from +1 to +3, while that in fully oxidized silicene is +4. Metals, semimetals, semiconductors and insulators can all be found among the SOs, which show a wide spectrum of electronic structures. Our work indicates that the oxidation of silicene should be exquisitely controlled to obtain specific SOs with desired electronic properties.
authors: State Key Laboratory of Silicon Materials and Department of Materials Science and Engineering, Zhejiang University, Hangzhou 310027, China.
authors: Rong
authors: R
authors: Wang
authors: State Key Laboratory of Silicon Materials and Department of Materials Science and Engineering, Zhejiang University, Hangzhou 310027, China.
authors: Xiaodong
authors: X
authors: Pi
authors: State Key Laboratory of Silicon Materials and Department of Materials Science and Engineering, Zhejiang University, Hangzhou 310027, China.
authors: Zhenyi
authors: Z
authors: Ni
authors: State Key Laboratory of Silicon Materials and Department of Materials Science and Engineering, Zhejiang University, Hangzhou 310027, China.
authors: Yong
authors: Y
authors: Liu
authors: State Key Laboratory of Modern Optical Instrumentation and Department of Information Science and Electronic Engineering, Zhejiang University, Hangzhou 310027, China.
authors: Shisheng
authors: S
authors: Lin
authors: Department of Polymer Science and Engineering, Zhejiang University, Hangzhou 310027, China.
authors: Mingsheng
authors: M
authors: Xu
authors: State Key Laboratory of Silicon Materials and Department of Materials Science and Engineering, Zhejiang University, Hangzhou 310027, China.
authors: Deren
authors: D
authors: Yang