Structural, electronic and thermal properties of NbSe2 monolayer: First principle study.

Autor:	Ashutosh, Devi, Anjna, Kumar, Arun, Singh, Amarjeet, Adhikari, Rajendra
Předmět:	DENSITY functional theory MONOMOLECULAR films BINDING energy SYMMETRY groups THERMAL stability THERMAL properties
Zdroj:	AIP Conference Proceedings; 2024, Vol. 2995 Issue 1, p1-4, 4p
Abstrakt:	The study of structural, electronic, and thermal properties of two dimensional NbSe2 monolayer is performed using density functional theory (DFT). The binding energy and phonon spectra are calculated to ensure the structural and thermal stability of the monolayer. Moreover, the free energy, is decreases with the temperature while the entropy and specific heat increases. The reason of metallic character of NbSe2 ML is discussed. Furthermore, the stress-strain relationship is studied to calculate the tensile strength. The uniaxial strain deviate the C3v point group symmetry which leads to induced half metallic nature of monolayer manifests its important application in the field of futuristic spintronics. [ABSTRACT FROM AUTHOR]
Databáze:	Complementary Index
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