| Comparative study of adsorption characteristics of Cs on the GaN （0001） and GaN （0001） surfaces |
| |
| 引用本文： | 杜玉杰,常本康,王洪刚,张俊举,王美山.Comparative study of adsorption characteristics of Cs on the GaN （0001） and GaN （0001） surfaces[J].中国物理 B,2012,21(6):67103-067103. |
| |
| 作者姓名： | 杜玉杰 常本康 王洪刚 张俊举 王美山 |
| |
| 作者单位： | a. Department of Physics and Electronic Sciences, Institute of Bingzhou, Bingzhou 256603, China;
b. Institute of Electronic Engineering and Opto-Electric Technology, Nanjing University ofScience and Technology, Nanjing 210094, China;
c. School of Physics and Optoelectronic Engineering, Ludong University, Yantai 264025, China |
| |
| 基金项目： | Project supported by the National Natural Science Foundation of China （Grant Nos. 60871012 and 61171042）, the Natural Science Foundation of Shandong Province of China （Grant No. ZR2010FL018）, and the Higher Educational Science and Technology Program of Shandong Province, China （Grant No. J10LG74）. |
| |
| 摘 要： | The adsorption characteristics of Cs on GaN （0001） and GaN （0001） surfaces with a coverage from 1/4 to 1 monolayer have been investigated using the density functional theory with a plane-wave uttrasoft pseudopotential method based on first-principles calculations. The results show that the most stable position of the Cs adatom on the GaN （0001） surface is at the N-bridge site for 1/4 monolayer coverage. As the coverage of Cs atoms at the N-bridge site is increased, the adsorption energy reduces. As the Cs atoms achieve saturation, the adsorption is no longer stable when the coverage is 3/4 monolayer. The work function achieves its minimum value when the Cs adatom coverage is 2/4 monolayer, and then rises with Cs atomic coverage. The most stable position of Cs adatoms on the GaN （000i） surface is at H3 site for 1/4 monolayer coverage. As the Cs atomic coverage at H3 site is increased, the adsorption energy reduces, and the adsorption is still stable when the Cs adatom coverage is 1 monolayer. The work function reduces persistently, and does not rise with the increase of Cs coverage.
|
| 关 键 词： | Cs原子 吸附特性 GaN 表面 吸附原子 第一原理计算 密度泛函理论 覆盖率 |
| 收稿时间： | 2012-01-28 |
Comparative study of adsorption characteristics of Cs on the GaN (0001) and GaN (0001) surfaces |
| |
| Du Yu-Jie,Chang Ben-Kang,Wang Hong-Gang,Zhang Jun-Ju,Wang Mei-Shan.Comparative study of adsorption characteristics of Cs on the GaN (0001) and GaN (0001) surfaces[J].Chinese Physics B,2012,21(6):67103-067103. |
| |
| Authors: | Du Yu-Jie Chang Ben-Kang Wang Hong-Gang Zhang Jun-Ju Wang Mei-Shan |
| |
| Institution: | a. Department of Physics and Electronic Sciences, Institute of Bingzhou, Bingzhou 256603, China;
b. Institute of Electronic Engineering and Opto-Electric Technology, Nanjing University ofScience and Technology, Nanjing 210094, China;
c. School of Physics and Optoelectronic Engineering, Ludong University, Yantai 264025, China |
| |
| Abstract: | The adsorption characteristics of Cs on GaN (0001) and GaN (0001) surfaces with a coverage from 1/4 to 1 monolayer have been investigated using the density functional theory with a plane-wave ultrasoft pseudopotential method based on first-principles calculations. The results show that the most stable position of the Cs adatom on the GaN (0001) surface is at the N-bridge site for 1/4 monolayer coverage. As the coverage of Cs atoms at the N-bridge site is increased, the adsorption energy reduces. As the Cs atoms achieve saturation, the adsorption is no longer stable when the coverage is 3/4 monolayer. The work function achieves its minimum value when the Cs adatom coverage is 2/4 monolayer, and then rises with Cs atomic coverage. The most stable position of Cs adatoms on the GaN (0001) surface is at H3 site for 1/4 monolayer coverage. As the Cs atomic coverage at H3 site is increased, the adsorption energy reduces, and the adsorption is still stable when the Cs adatom coverage is 1 monolayer. The work function reduces persistently, and does not rise with the increase of Cs coverage. |
| |
| Keywords: | GaN surface electronic structure adsorption energy work function |
| 本文献已被 维普 等数据库收录！ |
| 点击此处可从《中国物理 B》浏览原始摘要信息 |
| 点击此处可从《中国物理 B》下载免费的PDF全文 |
|
