论文标题
单分子连接处的分解电压和线性温度漂移
Breakdown voltage and linear temperature drift in a single-molecule junction
论文作者
论文摘要
使用基于密度功能理论的第一原理计算与非平衡绿色的功能方法相结合，研究了连接到金电极的苯二硫醇形成的单分子连接的传输行为。苯并二硫醇加金电极模型的击穿电压为0.7V，接近实验值。在分子装置中发现电导和温度之间的线性响应（称为线性温度漂移），这表明它可用于维持分子电路的稳定性。同时，具有相同精确度的输入和输出对于设计多级电路将很有用，该电路将用于改善类似物与数字转换器中的分辨率比率。目前的发现表明，基于苯二硫醇的单分子连接将是分子传感器的有希望的功能单元。
Using first-principles calculations based on density functional theory combined with the non-equilibrium Green's function approach, the transport behaviors of a single-molecule junction formed by benzenedithiol connected to gold electrodes are investigated. The breakdown voltage for the model of benzenedithiol plus gold electrodes is 0.7 V, which is close to the experimental value. A linear response between the conductance and temperature (known as linear temperature drift) is found in the molecular device, which indicates that it could be used to maintain the stability of molecular circuits. Meanwhile, input and output with the same accuracies would be useful for designing multi-level circuits, which would be used to improve the resolution ratio in analog-to-digital converters. The present findings indicate that benzenedithiol-based single-molecule junctions would be promising functional units for molecular sensors.
