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First-principles Study of Geometric and Electronic Structures of Si(111)-√7×√3-In Surface Reconstruction
Bo Shang, Lan-feng Yuan, Jin-long Yang
Hefei National Laboratory for Physical Sciences at the Microscale, University of Science and Technology of China, Hefei 230026, China
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.
Key words:  Surface reconstruction, Si(111)-√7×√3-In, Density functional theory, Scan-ning tunnueling microscopic image
FundProject:
First-principles Study of Geometric and Electronic Structures of Si(111)-√7×√3-In Surface Reconstruction
商波, 袁岚峰*, 杨金龙
中国科学技术大学合肥微尺度物质科学国家实验室(筹),合肥230026
摘要:
为了确定Si(111)-√7×√3-In表面的结构以及理解其电子性质,构建了六角型和矩形型的六种模型,并进行了第一性原理计算.通过模拟这些模型的扫描隧道显微镜图像,计算了功函数,并和实验结果进行了比较.发现hex-H3'模型和rect-T1模型分别为实验中的六角型和矩形型结构.同时还讨论了In覆盖度在1.0单层附近时In/Si(111)表面结构的演化机制.认为4×1相和√7×√3相具有两种不同的演化机制,和实验结果一致
关键词:  表面重构,Si(111)-√7×√3-In,密度泛函理论,扫描隧道显微镜图像
DOI:10.1088/1674-0068/25/04/403-408
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