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Theoretical investigation of the origin of negative differential resistance in substituted phenylene ethynylene oligomers

机译:取代的亚苯基乙炔低聚物负差电阻成因的理论研究

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In the very active area of molecular electronics, individual molecules or self-assembled molecules have been shown to behave as microscopic switches in transistor and diode architectures. In particular, it has been demonstrated that molecular wires inserted into nanopores and positioned between two metallic electrodes can be used as active elements for the fabrication of resonant tunnelling diodes (RTDs), whose I/V characteristics reveal a negative differential resistance (NDR) behaviour (i.e. a negative slope in the I/V curve). In this paper, we describe at the quantum chemical level a possible mechanism, based on conformational effects, rationalizing the experimental observation of an NDR signal in phenylene ethynylene oligomers. We will demonstrate that the origin of the peak profile in the I/V curves can be described on a qualitative basis from the evolution of the one-electron structure of the wires upon application of a static electric field aligned along the molecular axis, which simulates the driving voltage applied between the two electrodes in the RTD devices.
机译:在分子电子学的活跃领域,单个分子或自组装分子已被证明在晶体管和二极管架构中起着微观开关的作用。特别是,已证明插入纳米孔并位于两个金属电极之间的分子线可用作制造谐振隧穿二极管(RTD)的有源元件,其I / V特性显示出负差分电阻(NDR)行为(即I / V曲线中的负斜率)。在本文中,我们基于构象效应在量子化学水平上描述了一种可能的机制,合理化了亚苯基乙炔低聚物中NDR信号的实验观察。我们将证明,通过施加沿分子轴排列的静态电场,导线的单电子结构的演化可以定性地描述I / V曲线中峰轮廓的起源。 RTD设备中两个电极之间施加的驱动电压。

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