First-principles study of ZnS nanostructures: nanotubes, nanowires and nanosheets |
| |
Authors: | Zhang Xuejuan Zhao Mingwen Yan Shishen He Tao Li Weifeng Lin Xiaohang Xi Zexiao Wang Zhenhai Liu Xiangdong Xia Yueyuan |
| |
Affiliation: | School of Physics, Shandong University, Jinan 250100, Shandong, People's Republic of China. |
| |
Abstract: | We performed first-principles calculations to study the energetics, geometric and electronic properties of zinc sulfide (ZnS) nanostructures. ZnS nanowires (ZnSNWs), nanotubes (ZnSNTs) and nanosheets (ZnSNSs) were considered. Both ZnSNWs and ZnSNTs modeled using hexagonal prisms with the atomic arrangement displaying the characters of wurtzite crystal are more stable than the single-walled ZnS nanotubes presented in previous literature. The energy evolution of ZnSNWs and ZnSNTs as a function of tube diameter and wall thickness was calculated and explained using a simple model. The comparison between the energetics and electronic structures of these ZnS nanostructures was also addressed. |
| |
Keywords: | |
本文献已被 PubMed 等数据库收录! |
|