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

Godwin Joseph  Ibeh; Jabir Adamu  Tahir; Shuaibu Alhassan

doi:10.62050/ljsir2025.v3n2.548

المؤلفون

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
alhassan.shuaibu@kasu.edu.ng

Department of Physics, Kaduna State University, PMB 2339, Kaduna State, Nigeria

الكلمات المفتاحية:

Array، Array، Array

الملخص

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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