Atomic structure of the √3 × √3 phase of silicene on Ag (111)
Author(s)
Date
2014-07-28Source Title
Physical Review B
Print ISSN
1098-0121
Publisher
American Physical Society
Volume
90
Issue
3
Pages
035448-1 - 035448-5
Language
English
Type
ArticleItem Usage Stats
193
views
views
264
downloads
downloads
Abstract
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. ©2014 American Physical Society