Pressure induced semiconductor-semimetal transition in WSe2

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

Research output: Contribution to journalArticle

35 Scopus citations

Abstract

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.

Original languageEnglish
Pages (from-to)14251-14254
Number of pages4
JournalJournal of Physical Chemistry C
Volume114
Issue number33
DOIs
StatePublished - Aug 26 2010

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