Web Release Date: February 20,
Theoretical Insight into Faceted ZnS Nanowires and Nanotubes from Interatomic Potential and First-Principles Calculations
and
School of Physics and Microelectronics, Shandong University, Jinan 250100, China, Division of Chemical Engineering, School of Engineering, University of Queensland, Brisbane 4072, Australia, and Department of Physics, Taishan University, Taian, Shandong 27102, China
Received: September 3, 2007
In Final Form: December 30, 2007
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 
point. The results provide vital
information for the fabrication and utilization of ZnS nanomaterials, for example, for building nanoscale
optical and photonic devices.
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