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 calcula...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（lll） 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.展开更多
基金V. ACKNOWLEDGMENTS This work was supported by the National Natural Science 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 Dissertation of China （No.200736）, the Fundamental Research Funds for the Central Universities （No.WK2340000006 and No.WK2060140005）, and the Shanghai Supercompurer Center, the USTC-HP HPC Project, and the SCCAS.
文摘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（lll） 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.
