Journal :   Asian Journal of Research in Chemistry

Volume No. :   11

Issue No. :  2

Year :  2018

Pages :   405-408

ISSN Print :  0974-4169

ISSN Online :  0974-4150


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



Address:   Nishant T. Tayade*, Purushottam R. Arjunwadkar
Dept. of Physics, Govt. Institute of Science Nagpur, R.T. Road Civil Line, Nagpur-440001 (M.S.) India
*Corresponding Author
DOI No: 10.5958/0974-4150.2018.00073.1

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.
KEYWORDS:
DFT, CdS supercell, ground state of Semiconductor, Density of States of supercells, Quantum espresso.
Cite:
Nishant T. Tayade, Purushottam R. Arjunwadkar. Comparison of ground states of CdS supercells made by 8 cubic unit cells by DFT. Asian J. Research Chem. 2018; 11(2):405-408.
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