By using the first-principles calculations, the electronic properties of graphene nanoribbon （GNR） doped by boron/nitrogen （B/N） bonded pair are investigated. It is found that B/N bonded pair tends to be doped at ...By using the first-principles calculations, the electronic properties of graphene nanoribbon （GNR） doped by boron/nitrogen （B/N） bonded pair are investigated. It is found that B/N bonded pair tends to be doped at the edges of GNR and B/N pair doping in GNR is easier to carry out than single B doping and unbonded B/N co-doping in GNR. The electronic structure of GNR doped by B/N pair is very sensitive to doping site besides the ribbon width and chirality. Moreover, B/N pair doping can selectively adjust the energy gap of armchair GNR and can induce the semimetal-semiconductor transmission for zigzag GNR. This fact may lead to a possible method for energy band engineering of GNRs and benefit the design of graphene electronic device.展开更多
基金supported by the Science and Technology Program of Hunan Province,China (Grant No.2010DFJ411)the Natural Science Foundation of Hunan Province,China (Grant No.11JJ4001)the Fundamental Research Funds for the Central Universities,China (Grant No.201012200053)
文摘By using the first-principles calculations, the electronic properties of graphene nanoribbon （GNR） doped by boron/nitrogen （B/N） bonded pair are investigated. It is found that B/N bonded pair tends to be doped at the edges of GNR and B/N pair doping in GNR is easier to carry out than single B doping and unbonded B/N co-doping in GNR. The electronic structure of GNR doped by B/N pair is very sensitive to doping site besides the ribbon width and chirality. Moreover, B/N pair doping can selectively adjust the energy gap of armchair GNR and can induce the semimetal-semiconductor transmission for zigzag GNR. This fact may lead to a possible method for energy band engineering of GNRs and benefit the design of graphene electronic device.
