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

Автор(ы) N. Kishore, V. Nagarajan , R. Chandiramouli

SASTRA University, Tirumalaisamudram, Thanjavur -613 401 India

Е-mail rcmoulii@gmail.com
Выпуск Том 9, Год 2017, Номер 3
Даты Получено 07.02.2017, в отредактированной форме – 07.04.2017, опубликовано online – 30.06.2017
Ссылка N. Kishore, V. Nagarajan, R. Chandiramouli, J. Nano- Electron. Phys. 9 No 3, 03008 (2017)
DOI 10.21272/jnep.9(3).03008
PACS Number(s) 71.15.Dx, 71.20.Nr
Ключевые слова Vanadium disulfide, Stability (15) , Formation energy (2) , Nanostructures (7) .
Аннотация 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.

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