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

作　　者：英敏菊 张平 杜小龙 

机构地区：[1]The Key Laboratory of Beam Technology and Material Modification of Ministry of Education,Beijing Normal University [2]College of Nuclear Science and Technology,Beijing Normal University [3]Beijing Radiation Center [4]Laboratory of Computational Physics,Institute of Applied Physics and Computational Mathematics [5]Beijing National Laboratory for Condensed Matter Physics,Institute of Physics,Chinese Academy of Sciences

出　　处：《Chinese Physics B》2009年第1期275-281,共7页中国物理B（英文版）

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.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 

分 类 号：O472.1[理学—半导体物理]