Piezoelectricity in ZnO nanowires: A first-principles study

摘要：

Hexagonal 0001 nonpassivated ZnO nanowires with diameters up to 2,8 nm are studied with density functional calculations. The authors find that ZnO nanowires have larger effective piezoelectric constant than bulk ZnO due to their free boundary. For ZnO nanowires with diameters larger than 2.8 nm, the effective piezoelectric constant is almost a constant. Surprisingly, the effective piezoelectric constant in small ZnO nanowires does not depend monotonically on the radius due to two competitive effects. Moreover, the quantum confinement effect results in larger band gaps of bare ZnO nanowires compared to that of bulk ZnO.

作者: H.J, Xiang Jinlong Yang J.G.Hou Qingshi Zhu

作者单位: Hefei National Laboratory for Physical Sciences at Microscale, University of Science and Technology of China, Hefei, Anhui 230026, Peoples Republic of China

会议类型: 国际会议

会议名称: The 3rd International Conference of Molecular Simulations and Applied Informatics Technologies(第三届国际分子模拟与信息技术应用学术会议)

会议地点: 杭州

会议语种:英文

页码: 531-533

在线出版日期: 2007-04-01（万方平台首次上网日期，不代表论文的发表时间）