| Issue |
MATEC Web Conf.
Volume 406, 2024
2024 RAPDASA-RobMech-PRASA-AMI Conference: Unlocking Advanced Manufacturing - The 25th Annual International RAPDASA Conference, joined by RobMech, PRASA and AMI, hosted by Stellenbosch University and Nelson Mandela University
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| Article Number | 02004 | |
| Number of page(s) | 9 | |
| Section | Computational & Data-driven Modelling seminar | |
| DOI | https://doi.org/10.1051/matecconf/202440602004 | |
| Published online | 09 December 2024 | |
Electronic and equilibrium properties of molybdenum disulphide: Density Functional Theory study
1 Department of Physics, University of Limpopo, Private Bag x1106, Sovenga, 0727, Limpopo, South Africa
2 Advanced Materials Division/MINTEK, Private Bag X3015, Randburg 2125, Gauteng Province, South Africa
3 Department of Chemistry, Faculty of Science, Engineering and Agriculture, University of Venda, Private Bag X5050, Thohoyandou 0950, South Africa
* Corresponding author: tshephomcdonald@gmail.com
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 105 eV and equilibrium volume of 724 (Bohr)3 were also recorded. Acquired computations agree well with related calculations.
© The Authors, published by EDP Sciences, 2024
This is an Open Access article distributed under the terms of the Creative Commons Attribution License 4.0, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
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