Accès ouvert

First-principles Study on the Structural, Electronic, and Elastic Properties of Transition Metal Dichalcogenides

Article scientifique 2023 Anglais

Résumé

In this paper, the structural, electronic, and elastic properties of molybdenum disulfide (MoS2) in hexagonal and trigonal phases were investigated using first-principles calculations based on density functional theory (DFT) as implemented in the Quantum ESPRESSO package. Our findings from the structural and electronic properties of MoS2 show that bulk hexagonal and trigonal MoS2 phases have a calculated bandgap of 1.37 and 1.56 eV respectively, which is in good agreement with available theoretical and experimental results. The elastic properties show that both space groups of MoS2 are brittle at zero pressure and they also agree with Born's mechanical stability condition. The overall results place our new optimized MoS2 as a potential candidate for optoelectronic application.

Citer ce document

Yamusa, S., Shaari, A., Isah, I., Farzan, B., Ismail, M., Ahams, S., Itas, Y. (2023). First-principles Study on the Structural, Electronic, and Elastic Properties of Transition Metal Dichalcogenides. https://doi.org/10.47514/phyaccess.2023.3.1.007

Accès au document

Voir sur le dépôt source

Ce document est hébergé sur son dépôt institutionnel d'origine.

Auteur(s)

Shehu Aminu Yamusa A. Shaari Ibrahim Isah Basima Farzan Magaji Ismail S.T. Ahams Yahaya Saadu Itas

Statistiques

Consultations : 1

Téléchargements : 0