The electron transport properties of a newly designed model based on the molecular junction of 2,2′,6,6′-tetraphenyl-dipyranylidene (DPPh) between two Au electrodes were investigated. Density functional theory was applied in combination with the non-equilibrium Green's function method. In addition, scanning tunneling microscopy images and rectification ratio were analyzed to show the charge density intensity within the asymmetric and nonlinear behaviors of current (I) at applied voltages (V). The electronic properties, transmission coefficient, and I–V characteristics of the Au–DPPh–Au model along the z-axis are more favorable than that of the model along the y-axis. The different analyses showed that the Au–DPPh–Au model along the z-axis is a suitable molecular junction for use in organic field-effect transistor devices.

研究了基于两个 Au 电极之间 2,2',6,6'-四苯基-二亚吡喃 (DPPh) 分子连接的新设计模型的电子传输特性。密度泛函理论与非平衡态格林函数法相结合。此外，还分析了扫描隧道显微镜图像和整流比，以显示在施加电压 (V) 下电流 (I) 的不对称和非线性行为中的电荷密度强度。Au-DPPh-Au 模型沿 z 轴的电子特性、传输系数和 I-V 特性比沿 y 轴的模型更有利。不同的分析表明，沿 z 轴的 Au-DPPh-Au 模型是一种适合用于有机场效应晶体管器件的分子结。