In this work, we study the properties of electronic transport in molecular junctions formed by bipyridine isomers as central region coupled at electrodes of carbyne wires. Through calculations of first principles, based on Density Functional Theory (DFT), combined with Non-Equilibrium Green’s Functions (NEGF), we obtain important properties such as electric current, differential conductance, transmission, and eigenchannels. The results showed that the presence of nitrogen atoms in the molecule–electrode interface strongly affects the coupling of the junction, providing better electronic conduction; this is corroborated by the transmission eigenchannels. The transport properties analyzed revealed that in bipyridine bridges, devices with carbyne electrodes, presented better performance when compared to other works that used metallic electrodes (Au, Ag, and Cu) or graphene nanoribbons electrodes. The devices proposed showed a Field Effect Transistor (FET) behavior when are formed by symmetric isomers, whereas for asymmetric systems we obtained characteristics of Molecular Diode (MD).

在这项工作中，我们研究了由联吡啶异构体形成的分子结中电子传输的性质，作为耦合在碳炔线电极上的中心区域。通过第一性原理的计算，基于密度泛函理论 (DFT)，结合非平衡格林函数 (NEGF)，我们获得了重要的属性，例如电流、微分电导、传输和本征通道。结果表明，氮原子的存在在分子-电极界面强烈影响结的耦合，提供更好的电子传导；传输特征通道证实了这一点。分析的传输特性表明，与使用金属电极（Au、Ag 和 Cu）或石墨烯纳米带电极的其他工作相比，在联吡啶桥中，带有碳炔电极的器件表现出更好的性能。所提出的器件在由对称异构体形成时表现出场效应晶体管 (FET) 行为，而对于不对称系统，我们获得了分子二极管 (MD) 的特性。