DFT SIMULATIONS OF HYDROGEN ADSORPED ON SILICON CARBIDE NANOSHEET

1 DELAVARI Najmeh
Co-authors:
1 JAFARI Mahmoud
Institution:
1 K. N. Toosi University of Technology, Department of Physics, Tehran, Iran, Asia, najme_delavari@yahoo.com
Conference:
8th International Conference on Nanomaterials - Research & Application, Hotel Voronez I, Brno, Czech Republic, EU, October 19th - 21st 2016
Proceedings:
Proceedings 8th International Conference on Nanomaterials - Research & Application
Pages:
138-142
ISBN:
978-80-87294-71-0
ISSN:
2694-930X
Published:
17th March 2017
Proceedings of the conference were published in Web of Science and Scopus.
Metrics:
29 views / 11 downloads
Abstract

The Density Functional study on Hydrogen Adsorption on Silicon Carbide Nanosheet has been investigated. All calculations have been performed with density functional theory (DFT) , within the plane-wave pseudopotential approach as implemented in the Quantum ESPRESSO Simulation Package. The Perdew-Burke-Erenzerhof (PBE) formulation of the generalized gradient approximation (GGA) was employed to describe the exchange and correlation energies. we've tried different positions for hydrogen adsorption after simulating our honeycomb nanosheet of SiC. Four different positions of adsorptions are considered in the survey and it is finally shown that the most stable state happens when hydrogen atoms are adsorbed on silicon and carbon atoms at the two opposite sides of silicon carbide nanosheet. This adsorption have made some changes in the atoms positions so that the nano sheet didn't remain flat any more. The results have shown that this structure was the most stable one among those four. Silicon carbide is a semiconductor with a wide band gap about 2.5851 eV. After the hydrogen adsorption, the hydrogenated silicon carbide nano sheet have has a band gap about 3.9499 eV, which is much more than the band gap in the pure structure.

Keywords: DFT, Silicon Carbide, Nano Sheet, Hydrogen Adsorption
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