中国物理B ›› 2009, Vol. 18 ›› Issue (6): 2508-2513.doi: 10.1088/1674-1056/18/6/065
张志勇1, 阎军峰1, 贠江妮1, 张富春2, 张威虎2
Zhang Fu-Chun(张富春)a)b)c), Zhang Zhi-Yong(张志勇)d)† , Zhang Wei-Hu(张威虎)a)b)c) Yan Jun-Feng(阎军峰)d), and Yong Jiang-Ni(贠江妮)d)
摘要: The geometric, energetic, electronic structures and optical properties of ZnO nanowires (NWs) with hexagonal cross sections are investigated by using the first-principles calculation of plane wave ultra-soft pseudo-potential technology based on the density functional theory (DFT). The calculated results reveal that the initial Zn-O double layers merge into single layers after structural relaxations, the band gap and binding energies decrease with the increase of the ZnO nanowire size. Those properties show great dimension and size dependence. It is also found that the dielectric functions of ZnO NWs have different peaks with respect to light polarization, and the peaks of ZnO NWs exhibit a significant blueshift in comparison with those of bulk ZnO. Our results gives some reference to the thorough understanding of optical properties of ZnO, and also enables more precise monitoring and controlling during the growth of ZnO materials to be possible.
中图分类号: (Optical properties of low-dimensional, mesoscopic, and nanoscale materials and structures)