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首页> 外文期刊>The journal of physical chemistry, C. Nanomaterials and interfaces >Virtual Design in Organic Electronics: Screening of a Large Set of 1,4-Bis(phenylethynyl)benzene Derivatives as Molecular Semiconductors
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Virtual Design in Organic Electronics: Screening of a Large Set of 1,4-Bis(phenylethynyl)benzene Derivatives as Molecular Semiconductors

机译：有机电子中的虚拟设计：筛选大量1,4-双（苯基乙炔基）苯衍生物作为分子半导体

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摘要

In this work, we have theoretically studied the electronic properties of a large series of 1,4-bis(phenylethynyl)benzene derivatives, with the chemical formula Y-C equivalent to C-X -C equivalent to C-Y, with X and Y being aromatic rings and chosen to act as donor and acceptor moieties. Employing state-of-the-art DFT calculations, we analyzed a set of relevant electronic properties related to the optoelectronic and semiconductor character of these systems, namely, molecular and energy levels, electron affinity, ionization potential, reorganization energy, and electronic coupling between neighboring molecules forming dimers, obtained after evaluation of binding energy landscapes. The latter energy magnitude is needed to disclose first the favored intermolecular interactions (i.e., the lowest binding energy) to concomitantly estimate next the charge transport rates. The systematic screening performed allowed us to anticipate the possible use of some of these derivatives as p-type, n-type, or even ambipolar organic molecular semiconductors.
机译：在这项工作中，理论上我们已经研究了大系列1,4-双（苯基乙炔基）苯衍生物的电子性质，用化学式Yc等于CX -C当量的Cy，具有X和Y是芳香环并选择充当捐赠者和受体部分。采用最先进的DFT计算，我们分析了与这些系统的光电和半导体特征相关的一组相关的电子特性，即分子和能量水平，电子亲和力，电离电位，重组能量和电子耦合相邻分子形成二聚体，得到结合能量景观之后获得。后一种能量幅度是为了公开最有利的分子间相互作用（即，最低结合能量），以伴随估计电荷传输速率。进行系统筛选使我们能够预期可能使用这些衍生物中的一些衍生物作为p型，n型，甚至是amipolar有机分子半导体。

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