Exploring the Structural Stability and Electronic Properties of VS2 Nanostructures – a DFT Study

Kishore, N.; Nagarajan, V.; Chandiramouli, R.

Please use this identifier to cite or link to this item: http://essuir.sumdu.edu.ua/handle/123456789/65832

Or use following links to share this resource in social networks: Recommend this item

Title	Exploring the Structural Stability and Electronic Properties of VS2 Nanostructures – a DFT Study
Authors	Kishore, N. Nagarajan, V. Chandiramouli, R.
ORCID
Keywords	Vanadium disulfide Stability Formation energy Nanostructures
Type	Article
Date of Issue	2017
URI	http://essuir.sumdu.edu.ua/handle/123456789/65832
Publisher	Sumy State University
License
Citation	Kishore, N. Exploring the Structural Stability and Electronic Properties of VS2 Nanostructures – a DFT Study [Текст] / N. Kishore, V. Nagarajan, R. Chandiramouli // Журнал нано- та електронної фізики. – 2017. – Т.9, № 3. – 03008. – DOI: 10.21272/jnep.9(3).03008.
Abstract	The structural stability and electronic properties of pristine, hydrogenated and chlorinated VS2 nanostructures were investigated using density functional theory. The optimization of VS2 nanostructures were carried out successfully with the help of B3LYP/ LanL2DZ basis set. Initially the structural stability was confirmed using formation energy. The electronic properties were discussed in terms of HOMO-LUMO gap, density of state (DOS) spectrum, electron affinity (EA), and ionization potential (IP). The chemical hardness (CH) and chemical potential (CP) of VS2 nanostructures are also reported. The results will give the insights on structural stability and electronic properties of hydrogenated and chlorinated VS2 nanostructures.
Appears in Collections:	Журнал нано- та електронної фізики (Journal of nano- and electronic physics)