Electronic and Optical Properties of Rare Earth Atoms Doped Niobium Dichalcogenides NbX₂ (X=S, Se) Monolayers: A First Principle Study

Auteur/ices

  • Godwin Joseph Ibeh
    Department of Physics, Nigerian Defence Academy, Kaduna State, Nigeria
  • Jabir Adamu Tahir
    Department of Physics, Nigerian Defence Academy, Kaduna State, Nigeria; Department of Physics, Kaduna State University, PMB 2339, Kaduna State, Nigeria
  • Shuaibu Alhassan
    Department of Physics, Kaduna State University, PMB 2339, Kaduna State, Nigeria

Mots-clés :

Array, Array, Array

Résumé

A First-principles calculation has been carried out to study the electronic, and optical properties of RE (La and Sm) atoms doped monolayer NbX2 (X=S, Se). The properties are studied through the use of density functional theory (DFT) with Perdew–Burke–Ernzerhof-generalized gradient approximation (PBE-GGA) as exchange correlation functional and Time dependent density functional theory (TDDFT) as implementation in Quantum ESPRESSO code. The electronic band structures, as well as density of states (DOS) of these structures, show both are metallic in nature. The analysis of optical properties reveals that both La and Sm doped NbX2 (X= S, Se) Monolayer possess maximum absorptivity in the UV range of incident photon’s energy with minimum energy loss and decrease in reflectivity. Our complete study about the considered compounds describes them as potential candidates for technological applications in plasmonic and optoelectronic devices.

Dimensions

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Publiée

2025-07-07

Comment citer

Electronic and Optical Properties of Rare Earth Atoms Doped Niobium Dichalcogenides NbX₂ (X=S, Se) Monolayers: A First Principle Study. (2025). Lafia Journal of Scientific and Industrial Research, 3(2), 71-78. https://doi.org/10.62050/ljsir2025.v3n2.548

Numéro

Volume 3, Issue 2 (October, 2025), Lafia Journal of Scientific and Industrial Research (LJSIR)

Rubrique

Physical Sciences
Copyright & Licensing

Merci de créditer les auteurs lors de toute citation : Lafia Journal of Scientific and Industrial Research (2025)

Creative Commons License

Ce travail est disponible sous licence Creative Commons Attribution - Pas d’Utilisation Commerciale - Partage dans les Mêmes Conditions 4.0 International.

Comment citer

Electronic and Optical Properties of Rare Earth Atoms Doped Niobium Dichalcogenides NbX₂ (X=S, Se) Monolayers: A First Principle Study. (2025). Lafia Journal of Scientific and Industrial Research, 3(2), 71-78. https://doi.org/10.62050/ljsir2025.v3n2.548

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