Pressure Induced Semiconductor-Semimetal Transition in WSe2

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• 作者：Bao Liu ; Yonghao Han ; Chunxiao Gao ; Yanzhang Ma ; Gang Peng ; Baojia Wu ; Cailong Liu ; Yue Wang ; Tingjing Hu ; Xiaoyan Cui ; Wanbin Ren ; Yan Li ; Ningning Su ; Hongwu Liu ; Guangtian Zou
• 刊名：Journal of Physical Chemistry C
• 出版年：2010
• 出版时间：August 26, 2010
• 年：2010
• 卷：114
• 期：33
• 页码：14251-14254
• 全文大小：217K
• 年卷期：v.114,no.33(August 26, 2010)
• ISSN：1932-7455

文摘

A pressure induced semiconductor-semimetal phase transition on tungsten diselenide has been studied using in situ electrical resistivity measurement and first-principles calculation under high pressure. The experimental results indicate that the phase transition takes place at 38.1 GPa. The first-principles calculations performed by CASTEP code based on the density functional theory illustrate that the indirect band gap of WSe₂ vanishes at 35 GPa, which results in an isostructural phase transition from semiconductor to semimetal in WSe₂. According to the pressure dependence of partial density of states, the semimetallic character of WSe₂ is mainly caused by W−Se covalent bonding rather than van der Waals bonding.