| First-Principles Calculations of Atomic and Electronic Properties of T1 and In on Si（111） |
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| 引用本文： | 戴宪起,赵建华,孙永灿,危书义,卫国红.First-Principles Calculations of Atomic and Electronic Properties of T1 and In on Si（111）[J].理论物理通讯,2010(9):545-550. |
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| 作者姓名： | 戴宪起 赵建华 孙永灿 危书义 卫国红 |
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| 作者单位： | [1]College of Physics ＆ Information Engineering, Henan Normal University, Xinxiang 453007, China [2]Department of Physics, Zhengzhou Normal University, Zhengzhou 450044, China |
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| 基金项目： | Supported by National Natural Science Foundation of China under Grant No. 60476047, and Program for Science ＆ Technology Innovation Talents in Universities of Henan Province under Grant No. 2008HASTIT030 |
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| 摘 要： | The atomic and electronic structures of T1 and In on Si（111） surfaces are investigated using the firstprinciples total energy calculations. Total energy optimizations show that the energetically favored structure is 1/3 ML T1 adsorbed at the T4 sites on Si（111） surfaces. The adsorption energy difference of one T1 adatom between （√3 × √3） and （1 × 1） is less than that of each In adatom. The DOS indicates that TI 6p and Si 3p electrons play a very important role in the formation of the surface states. It is concluded that the bonding of TI adatoms on Si（111） surfaces is mainly polar covalent, which is weaker than that of In on Si（111）. So T1 atom is more easy to be migrated than In atom in the same external electric field and the structures of T1 on Si（111） is prone to switch between （√3 × √3） and （1 × 1）.
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| 关 键 词： | Si（111）表面 原子吸附 电子结构 第一性原理计算 硅（111）表面 性质 表面吸附 吸附原子 |
First-Principles Calculations of Atomic and Electronic Properties of T1 and In on Si（111） |
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| Abstract: | thallium, indium, silicon, charge density, adsorption, first principles |
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| Keywords: | thallium indium silicon charge density adsorption first principles |
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