Nano Archive

Theoretical insight into faceted ZnS nanowires and nanotubes from interatomic potential and first-principles calculations

Li, Lijuan and Zhao, Mingwen and Zhang, Xuejuan and Zhu, Zhonghua and Li, Feng and Li, Jiling and Song, Chen and Liu, Xiangdong and Xia, Yueyuan (2008) Theoretical insight into faceted ZnS nanowires and nanotubes from interatomic potential and first-principles calculations. JOURNAL OF PHYSICAL CHEMISTRY C, 112 (10). pp. 3509-3514.

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Official URL: http://pubs.acs.org/doi/abs/10.1021/jp0770559

Abstract

The geometric, energetic, and electronic structures of zinc sulfide (ZnS) nanowires (NWs) and nanotubes (NTs) with hexagonal cross sections were explored using interatomic potential (IP) and first-principles calculations. The size-dependent surface structures, energetic evolution, and electronic properties of these nanomaterials were addressed. The formation energy of the NWs with respect to wurtzite ZnS crystal decreases monotonously with the increase in wire radius, whereas that of the multiwalled ZnS-NTs decreases with the increasing wall thickness, irrespective of the tube radius. The faceted ZnS-NTs with thick walls have energetic superiority over the cylindrical tubes built analogously to the boron nitride (BN) nanotubes. Both the ZnS-NWs and NTs are wide-band gap semiconductors with a direct band gap at Gamma point. The results provide vital information for the fabrication and utilization of ZnS nanomaterials, for example, for building nanoscale optical and photonic devices.

Item Type:Article
Subjects:Physical Science > Nano objects
Material Science > Nanostructured materials
Engineering > Nanotechnology applications in ICT
ID Code:1891
Deposited By:Farnush Anwar
Deposited On:16 Dec 2008 14:04
Last Modified:13 Jan 2009 09:10

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