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

Authors

  • 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

Keywords:

Time dependent density functional theory (TDDFT) , electronic and optical properties , Rare Earth doping

Abstract

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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Published

2025-07-07

How to Cite

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

Issue

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

Section

Physical Sciences
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How to Cite

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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