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
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

First-principles Study of Geometric and Electronic Structures of Si(111)-√7×√3-In Surface Reconstruction

doi: 10.1088/1674-0068/25/04/403-408
Funds:  This work was supported by the National Natural Sci-ence Foundation of China (No.20603032, No.20733004, No.21121003, No.91021004, No.20933006), the National Key Basic Research Program (No.2011CB921400), the Foundation of National Excellent Doctoral Dissertationof China (No.200736), the Fundamental Research Funds for the Central Universities (No.WK2340000006 and No.WK2060140005), and the Shanghai Supercom-puter Center, the USTC-HP HPC project, and the SCCAS.
  • Received Date: 2012-05-18
  • 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.
  • 加载中
  • 加载中
通讯作者: 陈斌, bchen63@163.com
  • 1. 

    沈阳化工大学材料科学与工程学院 沈阳 110142

  1. 本站搜索
  2. 百度学术搜索
  3. 万方数据库搜索
  4. CNKI搜索

Article Metrics

Article views(2014) PDF downloads(1205) Cited by()

Proportional views
Related

First-principles Study of Geometric and Electronic Structures of Si(111)-√7×√3-In Surface Reconstruction

doi: 10.1088/1674-0068/25/04/403-408
Funds:  This work was supported by the National Natural Sci-ence Foundation of China (No.20603032, No.20733004, No.21121003, No.91021004, No.20933006), the National Key Basic Research Program (No.2011CB921400), the Foundation of National Excellent Doctoral Dissertationof China (No.200736), the Fundamental Research Funds for the Central Universities (No.WK2340000006 and No.WK2060140005), and the Shanghai Supercom-puter Center, the USTC-HP HPC project, and the SCCAS.

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.

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
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

Catalog

    /

    DownLoad:  Full-Size Img  PowerPoint
    Return
    Return