Atomic and electronic structure of the √(3)×√(3) silicene phase on Ag(111): density-functional calculations

2016/02/26 by Se Gab Kwon, Kwon, Se Gab, Myung Ho Kang +1
Materials Science · Physics and Astronomy · Chemistry · #Graphene research and applications #Topological Materials and Phenomena #Synthesis and Properties of Aromatic Compounds

paper · pdf · doi:10.48550/arxiv.1602.08209

Abstract

Density-functional theory calculations are used to verify the atomic structure of the √(3)×√(3) silicene phase grown on the Ag(111) surface. Recent experimental studies strongly suggested that the previous double-layer silicene model should be replaced with a Ag-mixed double-layer model resembling the top layers of the Ag/Si(111)-(√(3)×√(3)) surface. In our calculations, the Ag-mixed double-layer model is indeed energetically favored over the double-layer silicene model and well reproduces the reported scanning-tunneling microscopy and spectroscopy data. Especially, the structural origin of the experimental band structure is clarified as the top Ag-Si mixed layer, unlike the experimental interpretations as either a silicene layer or the Ag(111) substrate.

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