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Asian Journal of Research in Chemistry
Year : 2018, Volume : 11, Issue : 2
First page : ( 405) Last page : ( 408)
Print ISSN : 0974-4169. Online ISSN : 0974-4150.
Article DOI : 10.5958/0974-4150.2018.00073.1

Comparison of ground states of CdS supercells made by 8 cubic unit cells by DFT

Tayade Nishant T.*, Arjunwadkar Purushottam R.

Dept. of Physics, Govt. Institute of Science Nagpur, R.T. Road Civil Line, Nagpur-440001 (M.S.) India

*Corresponding Author E-mail: nishanttayade@rediffmail.com

Online published on 2 June, 2018.

Abstract

The supercells made by eight unit cells of cubic CdS (supercell-8) and a single unit cell were comparatively analyzed for the ground state using density functional theory (DFT) and optimized its structure for the total energies and other parameters. Their density of states was studied comparatively. The slight variations in DOS and from it, its bandgaps were discussed. Supercell-8 and Supercell-1 are also compared using theoretical calculation to predict significant difference.

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Keywords

DFT, CdS supercell, ground state of Semiconductor, Density of States of supercells, Quantum espresso.

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