Nanotechnology. 2016 Nov 25;27(47):47LT01. doi: 10.1088/0957-4484/27/47/47LT01. Epub 2016 Oct 26.
Multi-element doping of graphene could potentially provide functionalities that are not available in the single-element doping approach, but it has not been actively studied so far. Carrying out first-principles calculations, we study the structural, electronic, and transport properties of B-P edge-co-doped armchair graphene nanoribbons (aGNRs). We find that the B, P-complex edge-doped aGNRs exhibit an n-type transport behavior, which is counterintuitive considering the p-type and bipolar characters of the corresponding B- and P-doped aGNRs, respectively. Moreover, we show that the n-type property of B, P co-doped aGNRs is superior to that of representative N-doped aGNRs in terms of preserving the valence band edge conductance spectrum. Analyzing the mechanisms, we demonstrate that the structural distortion rather than chemical valence induces the anomalous donor character of B, P co-doped aGNRs. We thus propose a systematic modification of GNR atomic structures via co-doping as a novel approach to control charge transport characteristics of GNRs.
多元素掺杂石墨烯有可能提供单元素掺杂方法所不具备的功能，但迄今为止尚未得到积极研究。通过第一性原理计算，我们研究了 B-P 边缘共掺杂扶手型石墨烯纳米带（aGNRs）的结构、电子和输运性质。我们发现 B、P 复合物边缘共掺杂的 aGNRs 表现出 n 型输运行为，这与相应的 B 和 P 掺杂的 aGNRs 分别具有 p 型和双极特性的直觉相反。此外，我们表明，B、P 共掺杂 aGNRs 的 n 型特性在保持价带边缘电导谱方面优于代表性的 N 掺杂 aGNRs。通过分析机制，我们证明了结构变形而不是化学价态导致了 B、P 共掺杂 aGNRs 的异常施主特性。因此，我们提出了通过共掺杂系统地修饰 GNR 原子结构的方法，作为控制 GNR 电荷输运特性的新方法。
