Pressure Induced Semiconductor-Semimetal Transition in WSe₂

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.