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Electronic and equilibrium properties of molybdenum disulphide: Density Functional Theory study
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Journal Article
Electronic and equilibrium properties of molybdenum disulphide: Density Functional Theory study
2024
Overview
Electronic and equilibrium properties of molybdenum disulphide (MoS2) were investigated using the full potential all electrons linearized augmented plane waves method. Both local density and generalized gradient approximations were explored to obtain the most stable configuration. Both approximations conform to the indirect narrow energy band gap in the neighbourhood of the Fermi level. Electronic band structure suggests a narrow energy band gap of 1.35 and 1.30 eV respectively for the local density and generalised gradient approximations. Density of states suggest a valence bandwidth of ±3.560 eV by both approximations. Minimum energy of -2.65 x 10
5
eV and equilibrium volume of 724 (Bohr)
3
were also recorded. Acquired computations agree well with related calculations.
Publisher
EDP Sciences
Subject
