The atomic structure of the √3×√3 phase of silicene on Ag(111)

Physical Review B 90, 035448 (2014)

The atomic structure of the √3×√3 phase of silicene on Ag(111)

Seymur Cahangirov, V. Ongun Özçelik, Lede Xian, Jose Avila, Suyeon Cho, Maria C. Asensio, Salim Ciraci, Angel Rubio

The growth of the √3×√3 reconstructed silicene on Ag substrate has been frequently observed in experiments while its atomic structure and formation mechanism is poorly understood. Here by first-principles calculations we show that √3×√3 reconstructed silicene is constituted by dumbbell units of Si atoms arranged in a honeycomb pattern. Our model shows excellent agreement with the experimentally reported lattice constant and STM image. We propose a new mechanism for explaining the spontaneous and consequential formation of √3×√3 structures from 3×3 structures on Ag substrate. We show that the √3×√3 reconstruction is mainly determined by the interaction between Si atoms and have weak influence from Ag substrate. The proposed mechanism opens the path to understanding of multilayer silicon.

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