Effects of surface modifications on band gaps and electronic states of GaN/InN core/shell nanowires

摘要：

　　Using density-functional theory,we investigate the effects of surface modifications on electronic properties of GaN/InN core/shell nanowires (CSNWs) with different core radii and shell thicknesses in triangular and hexagonal shapes.Our calculations demonstrate that surface modifications with H and F substantially modulate the band gaps and induce the separation of electrons and holes.The results elucidate that surface modifications change electronic structures of CSNWs with a transition from type-I hand alignment to quasi-type-Ⅱ,which could open a new way in the field of renewable energy applications.

作者: M.X.Xiao M.Zhao Q.Jiang

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

会议类型: 国际会议

会议名称: The 6th International Conference of Molecular Simulations and Applied Informatics Technologies(第六届国际分子模拟与信息技术应用学术会议(ICMS&I))

会议地点: 南京

会议语种:英文

页码: 163-166

在线出版日期: 2012-05-13（万方平台首次上网日期，不代表论文的发表时间）