Vol 11 Issue 3 September 2024-December 2024
Aqeel Mohsin Ali
Abstract: An investigation of the structural, electrical, and optical properties of a monolayer of two-dimensional NbSe2 is carried out with the assistance of the density functional theory. For the purpose of ensuring the structural and thermal stability of the monolayer, it is essential to ascertain the binding energy in addition to the phonon spectra. Through the use of first-principles simulations, we have investigated the electrical and optical properties of monolayers of NbSe2 material. NbSe2 monolayers have been shown to possess inherent properties that make them desirable for usage as two-dimensional materials in nanoelectronics applications. This discovery was made possible by the nature of the monolayers themselves. In addition, the optical properties of the NbSe2 monolayers that were investigated for their two-dimensional applications are computed and described. These optical properties include the optical absorption coefficient, optical conductivity, reflectivity, and energy loss function.
Keywords: NbSe2 monolayer, DFT, Band structure, Optical properties, metallic NbSe2, Transition metal dichalcogenides.
Title: First Principle Computation of Monolayer-NbSe2: Structural, Electronic and Optical Properties
Author: Aqeel Mohsin Ali
International Journal of Novel Research in Physics Chemistry & Mathematics
ISSN 2394-9651
Vol. 11, Issue 3, September 2024 - December 2024
Page No: 1-9
Novelty Journals
Website: www.noveltyjournals.com
Published Date: 25-September-2024