扶手椅型石墨烯纳米带边缘的硼掺杂

利用第一性原理研究了2种边缘掺杂硼方式的扶手椅型石墨烯纳米带.结果表明：硼掺杂使得沿纳米带方向的晶格常数发生改变,并且在能带隙中出现新的能带.对于原胞中添加4个硼原子的掺杂方式（B1-7AGNR）,沿纳米带方向的晶格常数有所增加,在带隙中出现了4条能带,其中2条能带来自于硼的2pz轨道,其余2条能带主要来自于硼的2ps和2py轨道.对于原胞中添加2个硼原子的掺杂方式（B2-7AGNR）,沿纳米带方向的晶格常数有所减小,在带隙中出现了2条能带,其来自于硼的2pz轨道.

Research on Armchair Graphene Nanoribbons with Edge Doping of Boron

Based on the density functional theory, the armchair graphene nanoribbons （AGNRs） with two different ways of edge doping of boron were studied using first principles. The lattice constant along the armchair direction got a change after AGNRs were doped by boron atoms, and some new bands were created in the energy band gap. Four new bands were introduced for the first way of edge doping of boron, in which there were four boron atoms in a primitive cell （B1-AGNR）. The two ones among of them were contributed by the boron 2p, state, and the other two bands were contributed by the boron 2px and 2py states. Two new bands were introduced for the second way of edge doping of boron, in which there were two boron atoms in a primitive cell （B2-AGNR）. The two bands were mainly contributed by the boron 2px state. Compared with AGNRs, the lattice constant along the armchair direction in B1-AGNR was increased, but in B2-AGNR it was decreased.