Related Experiment Video
Updated: Oct 13, 2025

Synthesis and Microdiffraction at Extreme Pressures and Temperatures
Published on: October 7, 2013
Structural evolution and phase transition mechanism of [Formula: see text] under high pressure
Yifeng Xiao1, Shi He1, Mo Li2
1Faculty of Materials Science and Chemistry, China University of Geosciences, Wuhan, 430074 China.
Abstract:
[Formula: see text] is a layered transition-metal dichalcogenide (TMD) with outstanding electronic and optical properties, which is widely used in field-effect transistor (FET). Here the structural evolution and phase transition of [Formula: see text] under high pressure are systematically studied by CALYPSO structural search method and first-principles calculations. The structural evolutions of [Formula: see text] show that the ground state structure under ambient pressure is the experimentally observed P6[Formula: see text]/mmc phase, which transfers to R3m phase at 1.9 GPa. The trigonal R3m phase of [Formula: see text] is stable up to 72.1 GPa, then, it transforms into a new P6[Formula: see text]/mmc phase with different atomic coordinates of Se atoms. This phase is extremely robust under ultrahigh pressure and finally changes to another trigonal R-3m phase under 491.1 GPa. The elastic constants and phonon dispersion curves indicate that the ambient pressure phase and three new high-pressure phases are all stable. The electronic band structure and projected density of states analyses reveal a pressure induced semiconducting to metallic transition under 72.1 GPa. These results offer a detailed structural evolution and phase diagram of [Formula: see text] under high pressure, which may also provide insights for exploration other TMDs under ultrahigh pressure.
Related Concept Videos
Phase Diagram
Phase Transitions
Phase Diagrams
Phase Changes
A substance melts or freezes at a temperature called its melting point and boils or condenses at its boiling point. These temperatures depend on pressure. High pressure favors the denser form of the substance, so typically, high pressure...
States of Matter and Phase Changes
Phase Transitions: Sublimation and Deposition

