First-principles Study of Geometric and Electronic Structures of Si(111)-√7×√3-In Surface Reconstruction
- Received Date: 2012-05-18
- Surface reconstruction, Si(111)-√7×√3-In, Density functional theory, Scan-ning tunnueling microscopic image
Abstract: In order to determine the structures of Si(111)-√7×√3-In surfaces and to understand their electronic properties, we construct six models of both hexagonal and rectangular types and perform first-principles calculations. Their scanning tunneling microscopic images and work functions are simulated and compared with experimental results. In this way, the hex-H3' and rect-T1 models are identified as the experimental configurations for the hexagonal and rectangular types, respectively. The structural evolution mechanism of the In/Si(111) surface with indium coverage around 1.0 monolayer is discussed. The 4×1 and √7×√3 phases are suggested to have two different types of evolution mechanisms, consistent with experimental results.
|Citation:||Bo Shang, Lan-feng Yuan, Jin-long Yang. First-principles Study of Geometric and Electronic Structures of Si(111)-√7×√3-In Surface Reconstruction[J]. Chinese Journal of Chemical Physics , 2012, 25(4): 403-408. doi: 10.1088/1674-0068/25/04/403-408|