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- 저자 : Angsula Ghosh (검색결과 2 건)
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Puspitapallab Chaudhuri,Angsula Ghosh,M.S. Gusm~ao,C. Mota,H.O. Frota 한국물리학회 2017 Current Applied Physics Vol.17 No.7
In this work we use ab initio density functional theory (DFT) and propose three new configurations of substituted graphene monolayers where the carbon atoms are replaced selectively by boron and nitrogen. The stable equilibrium geometries and corresponding structural, electronic and transport properties of the resulting graphene-like BC, NC and BN hexagonal single-atomic-layer compounds are determined. The characteristics of the NC and BC new compounds are found to be metallic. Our proposed boron-nitrogen hexagonal structure behaves as a semiconductor with gap of 0.52 eV, while the h-BN (alternating boron and nitrogen in graphene structure) studied so far widely is typically an insulator or a wide-band semiconductor. The value of electric current in BC structure is found to be higher than that in usual graphene for a given value of the bias voltage.
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Electronic transport properties of graphene/Al2O3 (0001) interface
M.S. Gusmao,Angsula Ghosh,H.O. Frota 한국물리학회 2018 Current Applied Physics Vol.18 No.1
The electronic structure and transport properties of a single layer of graphene (Gr) on a-Al2O3 surface are studied using the density functional theory (DFT). We present three models that take into account the atom at the termination of the alumina surface: a) Al atoms, with the center of the Gr hexagon directly over an Al atom; b) Al atoms, with a carbon directly positioned above an Al atom; c) oxygen atoms. Two processes of geometric optimization were used: (i) All the atoms of the supercell were allowed to move in accordance with the BFGS quasi-Newton algorithm; (ii) The atoms of the three topmost layers of the a-Al2O3 (0001) slab, including the C atoms, were allowed to move, whereas the atoms of the remaining layers were frozen in their respective atomic bulk positions. The first two models preserve qualitatively the electronic structure of the pristine Gr using the geometric optimization process (i) whereas, in the third model this structure was lost due to a significant charge transfer between the carbon and oxygen atoms irrespective of the optimization procedure. However, models (a) and (b) with the optimization (ii) reveal a p-type semiconducting behavior.
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