Effect of pressure on elastic, mechanical and electronic properties of WSe2: A first-principles study.

Highlights: [•] B, E and v increase as pressure increases, except for a sudden decrease at 40GPa. [•] WSe2 under pressure has larger shear modulus and higher hardness than WSe2 at 0GPa. [•] WSe2 has an isostructural semiconductor-semimetal phase transition at 40GPa. [•] The covalent bonding between Se and W atoms in the slabs is enhanced under pressure. [•] The distance of the stacked Se–W–Se slabs is decreased with the increasing pressure. [Copyright &y& Elsevier]