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- Title
Thermodynamic, Mechanical, Optical and Electronic Properties of Cu3VS4: An Ab Initio Study.
- Authors
Ahmadi, Aidin; Nouri, Azita; Taghizade, Narges; Faghihnasiri, Mahdi
- Abstract
By using the density functional theory, the mechanical, thermodynamic, electronic, and optical properties of Cu3VS4 are investigated. Mechanical parameters including bulk modulus, Young's modulus, Poisson's ratio, and shear modulus are calculated by using the PBEsol approximation. The results show that the Cu3VS4 structure is divided as brittle crystals. The pseudo-symmetric manner of Cu3VS4 is shown by three-dimensional surface contours of these parameters. Also, the Debye temperature ( θ D ) of Cu3VS4 is 447.7 K. The Debye–Gruneisen model and fourth-order Birch–Murghan equation are used for calculating the thermodynamic parameters of Cu3VS4. Furthermore, the volume expansion coefficient, bulk modulus, strain, heat capacity at constant volume (CV) and constant pressure (CP) under different temperatures were calculated. The CV and CP diagrams after 200 K diverged and the diagram of CP was higher than the CV curve. The electronic properties of Cu3VS4 under strain show the indirect band gap changes under strain. The optical calculations show that the static dielectric constant increased under compressive strain and decreased under the tensile strain. The compressive strain caused the main peak of reflectivity to move to higher energy, while tensile strain shifted it to lower energy. Because of the strong optical absorption of Cu3VS4 (absorption coefficient reaches 106 cm−1), it is a good candidate for use in solar cells.
- Subjects
POISSON'S ratio; BAND gaps; OPTICAL properties; MODULUS of rigidity; EXPANSION of solids; BULK modulus
- Publication
Journal of Electronic Materials, 2021, Vol 50, Issue 1, p336
- ISSN
0361-5235
- Publication type
Article
- DOI
10.1007/s11664-020-08557-1