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Please use this identifier to cite or link to this item:http://essuir.sumdu.edu.ua/handle/123456789/65832
Title: Exploring the Structural Stability and Electronic Properties of VS2 Nanostructures – a DFT Study
Authors: Kishore, N.
Nagarajan, V.
Chandiramouli, R.
Keywords: Vanadium disulfide
Stability
Formation energy
Nanostructures
Issue Year: 2017
Publisher: Sumy State University
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.
URI: http://essuir.sumdu.edu.ua/handle/123456789/65832
Type: Article
Appears in Collections:Журнал нано- та електронної фізики (Journal of nano- and electronic physics)

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