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采用密度泛函理论(DFT)方法结合不相干的电荷跳跃模型和随机Monte Carlo模拟,研究了2种四噻吩并萘晶体(AT1和AT2)的分子结构、电子性质及电荷载流子传输参数,并预测了这2种晶体室温下空穴和电子迁移率的各向异性.结果表明标题化合物具有近似平面的刚性骨架结构,电荷传输过程中分子的结构弛豫相当小.基于绝热势能面法计算的AT1和AT2分子空穴/电子传输内重组能分别为9.300×10~(-2)/1.100×10~(-1)eV和1.020×10~(-1)/1.290×10~(-1) eV,外重组能分别为1.835×10~(-2)/1.711×10~(-2) eV和1.857×10~(-2)/1.747×10~(-2) eV.利用Monte Carlo随机模拟方法预测的2种分子晶体室温(300K)下空穴/电子迁移率平均值分别为4.976×10~(-3)/2.766×10~(-2) cm~2 V~(-1)s~(-1)和3.857×10~(-3)/1.478×10~(-2)cm~2 V~(-1)s~(-1).此外,迁移率的角度依赖性研究表明2种载流子在AT1和AT2晶体aob平面传输时表现出显著的各向异性,其最大值均沿着电荷传输积分最大的方向,为制备高性能场效应晶体管器件提供了参考.
The molecular structure, electronic properties and charge carrier transport parameters of two kinds of tetraphenylene naphthalene (AT1 and AT2) have been studied by density functional theory (DFT) combined with incoherent charge-hopping model and random Monte Carlo simulation. And predicted the anisotropy of hole and electron mobility at room temperature.The results show that the title compound has a nearly planar rigid skeleton structure and the molecular structure relaxation during charge transport is relatively small.According to the adiabatic potential energy surface method Of AT1 and AT2 molecules were 9.300 × 10 ~ (-2) /1.100 × 10 ~ (-1) eV and 1.020 × 10 ~ (-1) /1.290 × 10 ~ (-1) ) eV and 1.875 × 10 ~ (-2) eV and 1.87 × 10 ~ (-2) eV respectively for ectomically recombined cells were obtained by Monte Carlo The average hole / electron mobility of the two kinds of molecular crystals predicted by the simulation method at room temperature (300K) were 4.976 × 10 -3 /2.766 × 10 ~ (-2) cm ~ 2 V -1 s ~ (-1) and 3.857 × 10 ~ (-3) /1.478 × 10 ~ (-2) cm ~ 2 V -1 s ~ (-1) .In addition, the study on the angle dependence of mobility shows that 2 The species carriers exhibit significant anisotropy when plane-borne AT1 and AT2 crystals are transmitted at their maximum along The direction of the largest charge transfer integral provides a reference for the preparation of high performance field effect transistor devices.