Atomic Scale Investigation of nitrogen doping effects on the structural and electronic properties of Boron Nitride Embedded Armchair Graphene Nanoribbons
کد مقاله : 1299-PHYSCHEM20
راضیه حبیب پور *
عضو هیات علمی/سازمان پژوهش های علمی و صنعتی ایران
چکیده مقاله:
We study the electronic and chemical properties of boron nitride embedded armchair graphene nanoribbons under nitrogen doping in comparison with pristine graphene armchair nanoribbon and pristine hybrid graphene and boron nitride armchair nanoribbon using the density functional theory method. Two types of nitrogen species were identified at the atomic level: pyridinic-N (N bonded to two nearest neighbour atoms) and graphitic-N (N bonded to three nearest neighbour atoms). Distinct electronic states of localized π states were found to appear in the occupied and unoccupied regions near the Fermi level at the atoms around pyridinic-N and graphitic-N species, respectively. The results show that all the mentioned nanoribbons are nonmagnetic direct semiconductors.
کلیدواژه ها:
Nitrogen doping, Structural properties, Electronic Properties, a-GBNNR, DFT
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