采用基于密度泛函理论的第一性原理计算方法,研究了边缘对称和反对称的锯齿型石墨烯纳米带的电子结构,考察了BN链掺在不同位置时的影响.研究结果表明:B-N原子链有向边缘迁移的现象,并且其掺杂在石墨烯纳米带中央时对体系电子结构的改变很小,而掺杂在边缘时会使体系在费米能级附近的能带结构发生显著的变化.边缘被B-N链取代的石墨烯纳米带的能隙被打开,并产生了明显的自旋非简并现象.这些现象的出现归因于掺杂体系中边缘电子态的重新分布.%Using first-principles based on density functional theory, the electronic structures of B-N chain doped zigzag graphene nanoribbons (ZGNRs) were studied. The symmetry of ZGNRs and the position of B-N chain were considered. The results show that the B-N chain is apt to be doped at the edge of ZGNRs. There are remarkable effects on the electronic structure for the systems with the doped B-N chain at the edge of ZGNRs. Moreover, the opened band gap and spin nondegenerate phenomenon can be observed on the ZGNRs with B-N chain doped at the edge rather than other positions. This may be attributed to the redistribution of edge electronic states on doped ZGNRs.
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