ELECTRONIC PROPERTIES OF SILICON CARBIDE NANOSHEET UNDER HYDROGEN ADSORPTION: A DFT STUDY

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Delavari Najme; JAFARI MAHMOUD

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Seminar Paper

Paper Information

Seminar: INTERNATIONAL CONFERENCE ON RESEARCH IN ENGINEERING, SCIENCE AND TECHNOLOGY
Year:2016 | Issue:4

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Title

ELECTRONIC PROPERTIES OF SILICON CARBIDE NANOSHEET UNDER HYDROGEN ADSORPTION: A DFT STUDY

Author(s)

Delavari Najme | JAFARI MAHMOUD

Keywords

SILICON CARBIDE

HYDROGEN ADSORPTION

NANO SHEET

DFT

Abstract

THIS PAPER INVESTIGATES THE ELECTRONIC PROPERTIES OF HYDROGENATED SILICON CARBIDE NANO SHEET BASED ON THE DENSITY FUNCTIONAL THEORY (DFT). ALL CALCULATIONS HAVE BEEN PERFORMED USING A PLANE-WAVE BASED PSEUDOPOTENTIAL METHOD. FIRST OF ALL, WE' VE SIMULATE OUR HEXAGONAL NANOSHEET OF SIC. THEN, WE' VE TRIED DIFFERENT POSITIONS FOR HYDROGEN ADSORPTION. FOUR DIFFERENT POSITIONS OF ADSORPTIONS ARE CONSIDERED IN THIS PAPER AND IT IS 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 HEXAGONAL NANO SHEET. 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, WITH A TOTAL ENERGY ABOUT -346.12 RY. 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.

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APA: Copy

Delavari, Najme, & JAFARI, MAHMOUD. (2016). ELECTRONIC PROPERTIES OF SILICON CARBIDE NANOSHEET UNDER HYDROGEN ADSORPTION: A DFT STUDY. INTERNATIONAL CONFERENCE ON RESEARCH IN ENGINEERING, SCIENCE AND TECHNOLOGY. SID. https://sid.ir/paper/929243/en

Vancouver: Copy

Delavari Najme, JAFARI MAHMOUD. ELECTRONIC PROPERTIES OF SILICON CARBIDE NANOSHEET UNDER HYDROGEN ADSORPTION: A DFT STUDY. 2016. Available from: https://sid.ir/paper/929243/en

IEEE: Copy

Najme Delavari, and MAHMOUD JAFARI, “ELECTRONIC PROPERTIES OF SILICON CARBIDE NANOSHEET UNDER HYDROGEN ADSORPTION: A DFT STUDY,” presented at the INTERNATIONAL CONFERENCE ON RESEARCH IN ENGINEERING, SCIENCE AND TECHNOLOGY. 2016, [Online]. Available: https://sid.ir/paper/929243/en

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