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Title: Effect of pressure on elastic, mechanical and electronic properties of WSe{sub 2}: A first-principles study

Highlights: • B, E and v increase as pressure increases, except for a sudden decrease at 40 GPa. • WSe{sub 2} under pressure has larger shear modulus and higher hardness than WSe{sub 2} at 0 GPa. • WSe{sub 2} has an isostructural semiconductor-semimetal phase transition at 40 GPa. • 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. - Abstract: Effect of pressure on elastic, mechanical and electronic properties of WSe{sub 2} has been investigated using the first-principles calculations. The calculated lattice parameters, band structure and elastic constants of WSe{sub 2} at 0 GPa are in good agreement with the available experimental and calculational values. With the increasing pressure, the lattice parameters and volume of WSe{sub 2} decrease whereas the total enthalpy increases. The bulk modulus, Young's modulus and Poisson's ratio of WSe{sub 2} increase with the increasing pressure, except for a sharp decrease at the pressure of 40 GPa. WSe{sub 2} under pressure has larger shear modulus and higher hardness than WSe{sub 2} at 0 GPa. With the increase of pressure, the covalent bonding between Se and W atomsmore » in the slabs is enhanced whereas the distance of the stacked slabs is decreased. Additionally, an isostructural semiconductor-semimetal phase transition of WSe{sub 2} is found to take place at 40 GPa, which is consistent with the experimental observations.« less
Authors:
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Publication Date:
OSTI Identifier:
22345238
Resource Type:
Journal Article
Resource Relation:
Journal Name: Materials Research Bulletin; Journal Volume: 50; Other Information: Copyright (c) 2013 Elsevier Science B.V., Amsterdam, The Netherlands, All rights reserved.; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; BONDING; ELASTICITY; ELECTRONIC STRUCTURE; ENTHALPY; HARDNESS; LATTICE PARAMETERS; PHASE TRANSFORMATIONS; SEMIMETALS