Theoretical Insight into Faceted ZnS Nanowires and Nanotubes from Interatomic Potential and First-Principles Calculations

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• 作者：Lijuan Li ; Mingwen Zhao ; Xuejuan Zhang ; Zhonghua Zhu ; Feng Li ; Jiling Li ; Chen Song ; Xiangdong Liu ; Yueyuan Xia
• 刊名：Journal of Physical Chemistry C
• 出版年：2008
• 出版时间：March 13, 2008
• 年：2008
• 卷：112
• 期：10
• 页码：3509 - 3514
• 全文大小：229K
• 年卷期：v.112,no.10(March 13, 2008)
• ISSN：1932-7455

文摘

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-principlescalculations. The size-dependent surface structures, energetic evolution, and electronic properties of thesenanomaterials were addressed. The formation energy of the NWs with respect to wurtzite ZnS crystal decreasesmonotonously with the increase in wire radius, whereas that of the multiwalled ZnS-NTs decreases with theincreasing wall thickness, irrespective of the tube radius. The faceted ZnS-NTs with thick walls have energeticsuperiority 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 vitalinformation for the fabrication and utilization of ZnS nanomaterials, for example, for building nanoscaleoptical and photonic devices.