Spin-resolved transport of multifunctional C18 molecule-based nanodevices: a first-principles study

Abstract

Abstract As is well known, Kasier et al first synthesized a cyclic molecule C18, 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 et al (2019 Science 365 1299–301). Early studies have found that the C18 molecule 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 (I–V) characteristics, transmission pathways, et al. These results are particularly significant for the development of multifunctional spintronic nanodevices.