Abstract Electronic transport properties of born-doping armchair graphene nanoribbons (AGNRs) are studied by employing density functional theory (DFT) combined with non-equilibrium Green's function method (NEGF). We investigated the band structures, formation energy, I-V curve, spatial distribution of eigenstates and other transport properties of boron-doping AGNRs with fluoride-atom saturation. In our models, we found that AGNRs with B doping at the edge are the most stable at the same width owing to the electron localization, or spread effect throughout the molecule in conjugated bonds. When the dangling bonds are saturated by F, the energy bands of AGNRs are fluctuating. B atoms are symmetrically doped in the conduction direction. Under the bias, the rectifying ratio is 6.83 × 103. Negative differential resistance (NDR) can be observed through the calculated I-V curve. This result will be significant for the research of new oscillators, and provide the theoretical support for band selection in the future.

中文翻译：

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氟化物饱和对掺硼扶手椅石墨烯纳米带电子输运特性的第一性原理研究

摘要 采用密度泛函理论（DFT）结合非平衡格林函数法（NEGF）研究了天然掺杂扶手椅石墨烯纳米带（AGNRs）的电子输运特性。我们研究了氟原子饱和的硼掺杂 AGNR 的能带结构、形成能、IV 曲线、本征态的空间分布和其他传输特性。在我们的模型中，我们发现在边缘处掺杂 B 的 AGNR 在相同宽度下最稳定，这是由于电子定位或共轭键在整个分子中的扩散效应。当悬空键被 F 饱和时，AGNR 的能带发生波动。B原子在传导方向上对称掺杂。在偏置下，整流比为 6.83 × 103。通过计算出的 IV 曲线可以观察到负微分电阻 (NDR)。该结果对于新型振荡器的研究具有重要意义，并为今后的波段选择提供理论支持。