中国物理B ›› 2011, Vol. 20 ›› Issue (6): 67101-067101.doi: 10.1088/1674-1056/20/6/067101
肖海燕1, 李登峰2, 李柏林2, 董会宁2
Li Deng-Feng(李登峰)a)†, Li Bo-Lin(李柏林)a), Xiao Hai-Yan(肖海燕)b), and Dong Hui-Ning(董会宁) a)
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.
中图分类号: (Density functional theory, local density approximation, gradient and other corrections)