中国物理B ›› 2009, Vol. 18 ›› Issue (1): 275-281.doi: 10.1088/1674-1056/18/1/044

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First-principle study of Mg adsorption on Si(111) surfaces

杜小龙1, 张平2, 英敏菊3   

  1. (1)Beijing National Laboratory for Condensed Matter Physics, Institute of Physics, Chinese Academy of Sciences, Beijing 100190, China; (2)Laboratory of Computational Physics, Institute of Applied Physics and Computational Mathematics, Beijing 100088, China; (3)The Key Laboratory of Beam Technology and Material Modification of Ministry of Education, Beijing Normal University, Beijing 100875, China;College of Nuclear Science and Technology, Beijing Normal University, Beijing 100875, China;Beijing Radiation Center, Beijing 100875, China
  • 收稿日期:2008-04-22 修回日期:2008-09-11 出版日期:2009-01-20 发布日期:2009-01-20

First-principle study of Mg adsorption on Si(111) surfaces

Ying Min-Ju(英敏菊)a)b)c), Zhang Ping(张平)d), and Du Xiao-Long(杜小龙)e)   

  1. a The Key Laboratory of Beam Technology and Material Modi¯cation of Ministry of Education, Beijing Normal University, Beijing 100875, China; b College of Nuclear Science and Technology, Beijing Normal University, Beijing 100875, China; c Beijing Radiation Center, Beijing 100875, China; d Laboratory of Computational Physics, Institute of Applied Physics and Computational Mathematics, Beijing 100088, China; e Beijing National Laboratory for Condensed Matter Physics, Institute of Physics, Chinese Academy of Sciences, Beijing 100190, China
  • Received:2008-04-22 Revised:2008-09-11 Online:2009-01-20 Published:2009-01-20

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摘要： We have carried out first-principle calculations of Mg adsorption on Si(111) surfaces. Different adsorption sites and coverage effects have been considered. We found that the threefold hollow adsorption is energy-favoured in each coverage considered, while for the clean Si(111) surface of metallic feature, we found that 0.25 and 0.5 ML Mg adsorption leads to a semiconducting surface. The results for the electronic behaviour suggest a polarized covalent bonding between the Mg adatom and Si(111) surface.

关键词: electronic materials, electronic structure

Abstract: We have carried out first-principle calculations of Mg adsorption on Si(111) surfaces. Different adsorption sites and coverage effects have been considered. We found that the threefold hollow adsorption is energy-favoured in each coverage considered, while for the clean Si(111) surface of metallic feature, we found that 0.25 and 0.5 ML Mg adsorption leads to a semiconducting surface. The results for the electronic behaviour suggest a polarized covalent bonding between the Mg adatom and Si(111) surface.

Key words: electronic materials, electronic structure

中图分类号:  (Ab initio calculations of adsorbate structure and reactions)

  • 68.43.Bc
68.35.Md (Surface thermodynamics, surface energies) 68.43.Fg (Adsorbate structure (binding sites, geometry)) 73.20.At (Surface states, band structure, electron density of states) 73.20.Hb (Impurity and defect levels; energy states of adsorbed species)