School of Energy and Mechanical Engineering, Energy materials computing center, Jiangxi University of Science and Technology, Nanchang 330013, People's Republic of China.
Hunan Key Laboratory of Super Micro-Structure and Ultrafast Process, Central South University, Changsha 410083, People's Republic of China.
J Phys Condens Matter. 2023 Jun 28;35(39). doi: 10.1088/1361-648X/acdfa1.
As is well known, Kasierfirst synthesized a cyclic molecule C, as characterized by high-resolution atomic force microscopy, is a polyalkylene structure in which the 18 carbon atoms are linked by alternating single and triple bonds Kaiser(20191299-301). Early studies have found that the Cmolecule has semiconducting properties, suggesting that a similar straight-chain carbon structure could become a molecular device. Inspired by this, an analysis of spin-resolved electronic transport of nanodevices made by C18 sandwiched between zigzag graphyne nanoribbon leads or zigzag graphene nanoribbon leads presents here. The computational results demonstrate that a good spin-filtering effect, spin rectifying effect and an obvious negative differential resistance behavior in designed model devices can be obtained. Moreover, a stable dual-spin filtering effect or diode effect can be occurred in considered model devices with leads in an antiparallel state. The intrinsic mechanisms of molecular nanodevices are explained in detail by analyzing the transmission spectrum under different bias voltage, local density of states, molecular projection Hamiltonian, Current-Voltage () characteristics, transmission pathways,. These results are particularly significant for the development of multifunctional spintronic nanodevices.
众所周知，Kaiser 首次合成了一种环状分子 C，高分辨率原子力显微镜的特点是，它是一种聚亚烷基结构，其中 18 个碳原子通过交替的单键和三键连接（Kaiser，20191299-301）。早期的研究发现，C 分子具有半导体性质，这表明类似的直链碳结构可能成为分子器件。受此启发，对 C18 夹在锯齿状石墨炔纳米带或锯齿状石墨烯纳米带之间的纳米器件的自旋分辨电子输运进行了分析。计算结果表明，在设计的模型器件中可以获得良好的自旋过滤效应、自旋整流效应和明显的负微分电阻行为。此外，在考虑的模型器件中，当引线处于反平行状态时，会发生稳定的双自旋过滤效应或二极管效应。通过分析不同偏置电压下的传输谱、局域态密度、分子投影哈密顿量、电流-电压（I-V）特性、传输途径等，详细解释了分子纳米器件的内在机制。这些结果对于多功能自旋电子纳米器件的发展具有特别重要的意义。
