J. Mater. Sci. Technol. ›› 2017, Vol. 33 ›› Issue (7): 751-757.DOI: 10.1016/j.jmst.2016.08.020

• Orginal Article • Previous Articles     Next Articles

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

Ali Muhammad1, Ni Zhenyi1, Cottenier Stefaan2, Liu Yong1, Pi Xiaodong1,*(), Yang Deren1   

  1. 1 State Key Laboratory of Silicon Materials and School of Materials Science and Engineering, Zhejiang University, Hangzhou 310027, Chin
    2 Center for Molecular Modeling (CMM) and Department of Materials Science and Engineering (DMSE), Ghent University, Zwijnaarde BE-9052, Belgium
  • Received:2016-05-13 Revised:2016-08-03 Accepted:2016-08-19 Online:2017-07-20 Published:2017-08-29
  • Contact: Pi Xiaodong
  • About author:

    These authors contributed equally to this work.

Abstract:

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.

Key words: Silicene oxides, Ag(111), Density functional theory, Oxidation, Hybridization, Band gap