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首页> 外文期刊>RSC Advances >Obvious modulation of rectifying performance by conjugation breaking of the bridging fragment in donor–bridge–acceptor molecular diodes
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Obvious modulation of rectifying performance by conjugation breaking of the bridging fragment in donor–bridge–acceptor molecular diodes

机译：通过在供体-桥-受体分子二极管中桥接片段的共轭断裂，对整流性能的明显调节

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摘要

The rectifying properties of three donor–bridge–acceptor (D–B–A) type thiolated arylethynylene diodes designed by replacing one of the thiol anchoring groups to cyano, where the central bridging fragment is varied from cross-conjugated 9,10-anthraquinone (AQ), linearly-conjugated anthracene (AC) to broken-conjugated 9,10-dihydroanthracene (AH), are theoretically investigated using a non-equilibrium Green's function (NEGF) method combined with density functional theory (DFT). The numerical results reveal that both the rectifying performance and rectification direction of the D–B–A diodes are closely related with the conjugation type of the central bridging segment. The rectification performance is improved and the rectifying direction is inverted when the central bridge is changed from cross-conjugated AQ to linearly-conjugated AC. Moreover, when conjugation of the bridge part is broken, i.e., AH, the rectification performance is further enhanced remarkably. Further analysis reveals that the asymmetric evolution of strongly localized frontier molecular orbitals under positive and negative bias voltages, induced by conjugation breaking, is responsible for the great enhancement in rectification ratio for AH. This work is helpful for rational design of molecular diodes with diverse rectification performance.
机译：通过将一个硫醇锚定基团替换为氰基而设计的三个施主-桥-受体（D-B-A）型硫醇化的芳基乙炔二极管的整流特性，其中中心桥连片段不同于交叉共轭的9,10-蒽醌（使用非平衡格林函数（NEGF）和密度泛函理论（DFT）在理论上研究了线性共轭蒽（AC）与断裂共轭的9,10-二氢蒽（AH）的AQ）。数值结果表明，D–B–A二极管的整流性能和整流方向都与中心桥接段的共轭类型密切相关。当中心桥由交叉共轭AQ变为线性共轭AC时，整流性能得到改善，整流方向反转。此外，当桥接部分的共轭破坏时，即即，AH，整流性能进一步显着提高。进一步的分析表明，由共轭破坏引起的在正和负偏压下强定位前沿分子轨道的不对称演化是导致AH整流比大大提高的原因。这项工作有助于合理设计具有不同整流性能的分子二极管。

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