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N掺杂对zigzag型石墨烯纳米带的能带结构和输运性质的影响
Effect of N-doping on band structure and transport property of zigzag graphene nanoribbons
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摘要: 用第一性原理研究了N掺杂zigzag型石墨烯纳米带（z-GNRs）的能带结构、透射谱和电流电压特性,研究结果表明N掺杂将使得z-GNRs的能带结构中出现能隙,材料从金属转变为半导体;随着杂质浓度的增大,相同偏压下电流明显减小,同时体系费米面附近的透射率逐渐减小;z-GNRs的长度、宽度以及N原子的替代掺杂位置均会对输运性质产生影响,在宽度较小的情况下,掺杂浓度和掺杂位置两种因素共同影响体系的输运性质.Abstract: The energy band structure, the transmission spectrum and the current-voltage characteristics of the N-doped zigzag graphene nanoribbons （z-GNRs） have been investigated by performing first-principles calculations. The results show the appearance of energy gap and a metal-semiconductor transition induced by N-doping of z-GNRs. With impurity concentration increasing, the current under the same bias decreases significantly, while the transmission coefficient near the Fermi surface decreases gradually. In addition, the length, the width and the N-doping position of z-GNR affect the transport property. Especially, the impurity concentration competes with the N-doping position in the influence on the transport property for narrow z-GNRs.
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