Effects of Exchange Correlation Functional (Vwdf3) on the Structural, Elastic, and Electronic Properties of Transition Metal Dichalogenides

Shehu Aminu Yamusa; A Shaari; Ibrahim Isah; Usama Bello Ibrahim; Salisu  I. Kunya; Sani Abdulkarim; Y. S.  Itas; M. Alsalamh

doi:10.46481/jnsps.2023.1094

Authors

S. A. Yamusa
Department of Physics, Federal College of Education Zaria, P.M.B 1041, Zaria, Kaduna State, Nigeria
A. Shaari
Department of Physics, Faculty of Science, Universiti Teknologi Malaysia
I. Isah
Department of Science Laboratory Technology, Jigawa State Polytechnic, Dutse, Jigwa State Nigeria
U. B. Ibrahim
Faculty of Science, Physics Department Kano University of Science and Technology, Wudil, Kano, Nigeria
S. I. Kunya
Department of Science Laboratory Technology, Jigawa State Polytechnic, Dutse, Jigwa State Nigeria
S. Abdulkarim
Faculty of Science, Physics Department Kano University of Science and Technology, Wudil, Kano, Nigeria
Y. S. Itas
[email protected]

Department of Physics, Bauchi State University, Gadau, P.M.B. 65 Bauchi, Nigeria
M. Alsalamh
Physics Department, Faculty of Science, University of Hail, Saudi Arabia

Keywords:

Van der Waals, PBE, Hexagonal, vdW-DF3, Dichalcogenides

Abstract

In this research, the effects of Van der Waals forces on the structural, elastic, electronic, and optical properties of bulk transition metals dichalcogenides (TMDs) were studied using a novel exchange-correlation functional, vdW-DF3. This new functional tries to correct the hidden Van der Waals problems which are not reported by the previous exchange functionals. Molybdenum dichalcogenide, MoX 2 (X = S, Se, Te) was chosen as a representative transition metal dichalcogenide to compare the performance of the newly designed functional with the other two popular exchange-correlation functional; PBE and rVV10. From the results so far obtained, the analysis of the structural properties generally revealed better performance by vdW-DF3 via the provision of information on lattice parameters very closer to the experimental value. For example, the lattice constant obtained by vdW-DF3 was 3.161 Å which is very close to 3.163 Å and 3.160 Å experimental and theoretical values respectively. Calculations of the electronic properties revealed good performance by vdW-DF3 functional. Furthermore, new electronic features were revealed for MoX₂ (X = S, Se, Te). In terms of optical properties, PBE functional demonstrates lower absorption than vdW-DF3, as such it can be reported that vdW-DF3 improves photon absorption by TMDs. However, our results also revealed that vdW-DF3 performed well for MoS₂ than for MoSe₂ and MoTe₂ because of the lower density observed for the S atom in MoS2.

Dimensions

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