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

نویسندگان

چکیده

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

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ژورنال

عنوان ژورنال: Journal of Nigerian Society of Physical Sciences

سال: 2023

ISSN: ['2714-4704']

DOI: https://doi.org/10.46481/jnsps.2023.1094