This work is a systematic investigation of electronic transport and inelastic effects of two-terminal devices without gates composed of zigzag and armchair phagraphene nanoribbons doped with boron nitride. It is based on a hybrid density functional theory and the nonequilibrium Green’s function method implemented in the TRANSIESTA code. The doping in the device with a zigzag conformation had a metal–semiconductor transition, symmetric eigenchannels (ECs), high transmission probability, and an evident field-effect transistor (FET) signature with two operating windows. The armchair configuration had a semiconductor–metal transition, asymmetric features in the ECs that decrease the transmission probability considerably, a switch signature for low bias, and FET behavior for bias V > 0.2 V. These results suggest that the impurities improve the electron transport for both edge conformations. On the other hand, inelastic transport made a smaller contribution to the current and conductance compared to elastic transport. Inelastic electron-tunneling spectroscopy showed that electron tunneling in phagraphene devices is mainly driven by elastic effects, indicating that almost all the energy of the system is conveniently used in the electronic transport and is not lost through network vibrations.

中文翻译：

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掺杂相石墨烯器件的电子传输及其非弹性效应

这项工作是对由掺杂氮化硼的锯齿形和扶手椅式 phagraphene 纳米带组成的无门的两端器件的电子传输和非弹性效应的系统研究。它基于混合密度泛函理论和在 TRANSIESTA 代码中实现的非平衡格林函数方法。具有锯齿形构象的器件中的掺杂具有金属-半导体跃迁、对称本征沟道 (EC)、高传输概率和具有两个操作窗口的明显场效应晶体管 (FET) 特征。扶手椅配置具有半导体-金属过渡、EC 中的不对称特征，可显着降低传输概率，低偏压的开关特征，以及偏压 V > 0.2 V 的 FET 行为。这些结果表明杂质改善了两个边缘构象的电子传输。另一方面，与弹性传输相比，非弹性传输对电流和电导的贡献较小。非弹性电子隧穿光谱表明，phagraphene 器件中的电子隧穿主要由弹性效应驱动，表明该系统的几乎所有能量都可以方便地用于电子传输，并且不会通过网络振动损失。