Structural evolution and phase transition mechanism of [Formula: see text] under high pressure.

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 und

SUBMITTER: Xiao Y 

PROVIDER: S-EPMC8586237 | biostudies-literature | 2021 Nov

REPOSITORIES: biostudies-literature