Electronic structure of twinned ZnS nanowires

作     者：李登峰 李柏林 肖海燕 董会宁 

作者机构：Department of Mathematics and Physics Chongqing University of Posts and Telecommunications Department of Applied Physics University of Electronic Science and Technology of China 

出 版 物：《Chinese Physics B》 (中国物理B（英文版）)

年 卷 期：2011年第20卷第6期

页      面：361-365页

核心收录：

学科分类：081704[工学-应用化学] 07[理学] 070205[理学-凝聚态物理] 08[工学] 0817[工学-化学工程与技术] 080501[工学-材料物理与化学] 0805[工学-材料科学与工程（可授工学、理学学位）] 0703[理学-化学] 070301[理学-无机化学] 0702[理学-物理学] 

基　　金：Project supported by the Special Funds of the National Natural Science Foundation of China (Grant No. 10947102) the Foundation of the Education Committee of Chongqing (Grant No. KJ090503) 

主　　题：ZnS nanowires twin plane density of states charge density distribution density functional theory 

摘      要：The electronic properties of twinned ZnS nanowires （NWs） with different diameters were investigated based on first-principles calculations. The energy band structures, projected density of states and the spatial distributions of the bottom of conduction band and the top of the valence band were presented. The results show that the twinned nanowires exhibit a semiconducting character and the band gap decreases with increasing nanowire diameter due to quantum confinement effects. The valence band maximum and conduction band minimum originate mainly from the S-p and Zn-s orbitals at the core of the nanowires, respectively, which was confirmed by their spatial charge density distribution. We also found that no heterostructure is formed in the twinned ZnS NWs since the valence band maximum and conduction band minimum states are distributed along the NW axis uniformly. We suggest that the hexagonal （2H） stacking inside the cubic （3C） stacking has no effect on the electronic properties of thin ZnS NWs.