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首页> 外文期刊>Journal of Computational Electronics >First-principles study of electron transport in azulene molecular junction: effect of electrode material on electrical rectification behavior
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First-principles study of electron transport in azulene molecular junction: effect of electrode material on electrical rectification behavior

机译：氮study分子结中电子传输的第一性原理研究：电极材料对电整流行为的影响

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摘要

The feasibility of using an azulene molecule as a molecular rectifier with different electrode materials, viz. gold (Au), silver (Ag), and copper (Cu), was investigated using density functional theory (DFT) and the nonequilibrium Green's function (NEGF) method. It was found that the azulene-like molecule exhibited high conductance and bias-dependent rectification effect. The dipole moment was increased due to the charge effect in the azulene molecular junction, based on charge transfer from the seven- to five-membered ring, giving the system stability and forming a dipole. It was also observed that the azulene-Au molecular junction showed higher rectification ratio than those with Ag or Cu, due to high coupling strength between the molecule and electrodes. Thus, Au electrodes are suggested as a good potential candidate for use in azulene-based highly conductive unimolecular rectifiers operating in lower bias region.
机译：使用氮杂分子作为具有不同电极材料的分子整流器的可行性。使用密度泛函理论（DFT）和非平衡格林函数（NEGF）方法研究了金（Au），银（Ag）和铜（Cu）。已经发现，类似z石的分子表现出高电导率和偏压依赖性整流作用。基于七元环至五元环的电荷转移，偶氮矩因氮杂分子结中的电荷效应而增加，从而赋予系统稳定性并形成偶极子。还观察到，由于分子与电极之间的高结合强度，因此，z-Au分子结显示出比具有Ag或Cu的分子更高的整流比。因此，建议将金电极作为在较低偏压区域中工作的基于z的高导电性单分子整流器的良好潜在候选者。

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