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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Theoretical studies of electron transport in thiophene dimer: Effects of substituent group and heteroatom
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Theoretical studies of electron transport in thiophene dimer: Effects of substituent group and heteroatom

机译：噻吩二聚体中电子传输的理论研究：取代基和杂原子的影响

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摘要

The electron-transport properties of various substituted molecules based on the thiol-ended thiophene dimer (2Th1DT) are investigated through density functional theory (DFT) combined with nonequilibrium Greens function (NEGF) method. The current-voltage (I-V) curves of all the Au/2Th1DT/Au systems in this work display similar steplike features, while their equilibrium conductances show a large difference and some of these I-V curves are asymmetric distinctly. The results reveal the dependence of conductance on the energy level of the substituted 2Th1DT molecules. Rectification ratios are computed to examine the asymmetric properties of the I-V curves. The rectifying behavior in the 2Th1DT molecule containing the amino group close to the molecular end is more prominent than that in the other molecules. The rectifying behavior is analyzed through transmission spectra and molecular projected self-consistent Hamiltonian (MPSH) states. Slight negative differential resistance (NDR) can be observed in some of the systems. The electron-transport properties of 2Th1DT molecules containing different heteroatoms are also investigated. The results indicate that the current in heteroatom-containing molecules is larger than that in their pristine analogues, and lighter heteroatoms are more favorable than heavier heteroatoms for electron transport of the thiophene dimer.
机译：通过密度泛函理论（DFT）结合非平衡格林函数（NEGF）方法研究了基于巯基封端的噻吩二聚体（2Th1DT）的各种取代分子的电子输运性质。在这项工作中，所有Au / 2Th1DT / Au系统的电流-电压（I-V）曲线都显示出类似的阶梯状特征，而它们的平衡电导显示出很大的差异，并且其中一些I-V曲线明显不对称。结果揭示了电导对取代的2Th1DT分子能级的依赖性。计算整流比以检查I-V曲线的不对称特性。在包含接近分子末端的氨基的2Th1DT分子中，其整流行为比其他分子中的整流行为更为突出。通过透射光谱和分子投影自洽哈密顿状态（MPSH）分析整流行为。在某些系统中可以观察到轻微的负差分电阻（NDR）。还研究了含有不同杂原子的2Th1DT分子的电子传输性质。结果表明，含杂原子的分子中的电流大于其原始类似物中的电流，对于噻吩二聚体的电子传输，较轻的杂原子比较重的杂原子更有利。

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