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Information Seminar Paper

Title

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

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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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