First-principles study of the surface energy and work function of Ⅲ-Ⅴ semiconductor compounds

摘要：

Surface energy and work function of 12 Ⅲ-Ⅴ semiconductors, AlP, AlAs, AlSb, AlBi, GaP, GaAs, GaSb, GaBi, InP. InAs, InSb, and InBi, on (110) surfaces are calculated using ab initio density functional theory. The obtained values are proportional to the corresponding cohesive energy and are in good agreement with avail able experimental data and theoretical models. The linear relationship among cohesive energy, surface energy, and work function is interpreted by analyzing their electronic properties where four (110) surfaces of Al series semiconductors. AIP, AlAs, AlSb, and AIBi. Are taken as examples.

作者: W.Liu W.T.Zheng Q.Jiang

作者单位: Key Laboratory of Automobile Materials, Ministry of Education, and Department of Materials Science and Engineering,Jilin University, Changchun 130022, China

会议类型: 国际会议

会议名称: 第四届国际分子模拟与信息技术应用学术会议(The 4th International Conference of Molecular Simulations and Applied Informatics Technologies)

会议地点: 广州

会议语种:英文

页码: 1183-1190

在线出版日期: 2008-11-01（万方平台首次上网日期，不代表论文的发表时间）