Comparative study of adsorption characteristics of Cs on the GaN(0001) and GaN(000) surfaces

被引：1

作者：

杜玉杰 ^{[1
,2
]}

常本康 ^{[1
]}

王洪刚 ^{[1
]}

张俊举 ^{[1
]}

王美山 ^{[3
]}

机构：

[1] Department of Physics and Electronic Sciences,Institute of Bingzhou

[2] Institute of Electronic Engineering and Opto-Electric Technology,Nanjing University of Science and Technology

[3] School of Physics and Optoelectronic Engineering,Ludong University

来源：

ChinesePhysicsB | 2012年 / 21卷 / 06期

基金：

中国国家自然科学基金;

关键词：

GaN surface; electronic structure; adsorption energy; work function;

D O I：

暂无

中图分类号：

O472.1 [];

学科分类号：

070205 ; 080501 ; 0809 ; 080903 ;

摘要：

The adsorption characteristics of Cs on GaN(0001) and GaN(000) 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(000) 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.

引用

页码：441 / 446

页数：6

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