| Cs/GaN(0001)吸附体系电子结构和光学性质研究 |
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| 引用本文： | 杜玉杰,常本康,王晓晖,张俊举,李飙,付小倩.Cs/GaN(0001)吸附体系电子结构和光学性质研究[J].物理学报,2012,61(5):57102-057102. |
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| 作者姓名： | 杜玉杰 常本康 王晓晖 张俊举 李飙 付小倩 |
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| 作者单位： | 1. 南京理工大学电子工程与光电技术学院,南京210094／滨州学院物理与电子科学系,滨州256603
2. 南京理工大学电子工程与光电技术学院,南京,210094 |
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| 基金项目： | 国家自然科学基金(批准号: 60871012)、山东省自然科学基金(批准号: ZR2010FL018)、山东省科学技术发展计划(批准号: 2010GWZ20101)和山东省高校科研发展计划(批准号: J10LG74)资助的课题. |
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| 摘 要： | 采用基于第一性原理的密度泛函理论平面波超软赝势方法计算了 1/4ML Cs原子吸附 (2 × 2) GaN(0001) 表面的吸附能、能带结构、电子态密度、电荷布居数、功函数和光学性质. 计算发现, 1/4ML Cs 原子在 GaN(0001) 表面最稳定吸附位为 N 桥位, 吸附后表面仍呈现为金属导电特性, Cs原子吸附GaN(0001)表面后主要与表面 Ga 原子发生作用, Cs6s 态电子向最表面 Ga 原子转移, 引起表面功函数下降. 研究光学性质发现, Cs 原子吸附 GaN(0001) 表面后, 介电函数虚部、吸收谱、反射谱向低能方向移动.
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| 关 键 词： | 第一性原理 Cs/GaN(0001) 吸附体系 吸附能 电子结构 |
| 收稿时间： | 2011-09-28 |
Electronic structure and optical properties of Cs/GaN(0001) adsorption system |
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| Du Yu-Jie,Chang Ben-Kang,Wang Xiao-Hui,Zhang Jun-Ju,Li Biao and Fu Xiao-Qian.Electronic structure and optical properties of Cs/GaN(0001) adsorption system[J].Acta Physica Sinica,2012,61(5):57102-057102. |
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| Authors: | Du Yu-Jie Chang Ben-Kang Wang Xiao-Hui Zhang Jun-Ju Li Biao and Fu Xiao-Qian |
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| Institution: | Institute of Electronic Engineering and Opto-Electric Technology, Nanjing University of Science and Technology, Nanjing 210094, China; Department of Physics, Institute of Binzhou, Binzhou 256603, China;Institute of Electronic Engineering and Opto-Electric Technology, Nanjing University of Science and Technology, Nanjing 210094, China;Institute of Electronic Engineering and Opto-Electric Technology, Nanjing University of Science and Technology, Nanjing 210094, China;Institute of Electronic Engineering and Opto-Electric Technology, Nanjing University of Science and Technology, Nanjing 210094, China;Institute of Electronic Engineering and Opto-Electric Technology, Nanjing University of Science and Technology, Nanjing 210094, China;Institute of Electronic Engineering and Opto-Electric Technology, Nanjing University of Science and Technology, Nanjing 210094, China |
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| Abstract: | We employ first-principles to calculate the adsorption energy, the band structure, the density of states, the charge populations, the work function and the optical properties of 1/4ML Cs adsorption on (2 × 2) GaN(0001) surface using the density-functional theory within a plane-wave ultrasoft pseudopotential scheme. The results show that the most stable position of Cs adatom on GaN(0001) surface is at the bridge site of N atoms for 1/4 coverage. The surface of GaN(0001) shows still metallic character after adsorption. Cs adatom affects mainly Ga atoms at surface. The transfer of Cs6s state electrons to Ga atoms at outmost layer leads to the decrease of work function. By analysis of optical properties, we can see imaginary part of dielectric function, absorption spectrum and reflected spectrum shift toward low energy after Cs adsorption. |
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| Keywords: | first-principles Cs/GaN(0001) adsorption system adsorption energy electronic structure |
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