Polyacetylene Revisited: A Computational Study of the Molecular Engineering of N-type Polyacetylene,The Journal of Physical Chemistry Letters

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Polyacetylene Revisited: A Computational Study of the Molecular Engineering of N-type Polyacetylene
The Journal of Physical Chemistry Letters ( IF 4.8 ) Pub Date : 2021-08-09 , DOI: 10.1021/acs.jpclett.1c01925
Liam D P Foyle ₁ , Garion E J Hicks ₁ , Adam A Pollit ₁ , Dwight S Seferos _{1,

2}

Affiliation

The development of stable and highly conductive polymers, particularly n-type materials, remains an outstanding challenge in organic electronics. N-doped polyacetylene has long been studied as a highly conductive organic n-type material but suffers from extremely poor stability. Herein, we use DFT to model a series of n-doped polyacetylene derivatives, which have been functionalized with a range of electron-withdrawing substituents, with the goal of identifying attractive candidates for synthesis. We analyze the predicted molecular orbital energies, polymer planarity, and delocalization of charge carriers along the polymer backbone. In so doing, we develop key insights about the ideal substituents for both stable and highly conductive polyacetylene derivatives. This work will inform the modern synthesis and development of new polyacetylene derivatives. Beyond this, the work identifies a variety of new materials that have not yet been synthesized and should be good candidates for emerging optoelectronic applications including soft thermoelectrics, bioelectronics, and flexible device technologies.

中文翻译：

聚乙炔再谈：N型聚乙炔分子工程的计算研究

开发稳定且高导电性的聚合物，尤其是n型材料，仍然是有机电子领域的一个突出挑战。N掺杂聚乙炔长期以来一直被研究为一种高导电有机n型材料，但其稳定性极差。在这里，我们使用 DFT 对一系列n掺杂的聚乙炔衍生物，已用一系列吸电子取代基功能化，目的是确定有吸引力的合成候选物。我们分析了预测的分子轨道能量、聚合物平面度和沿聚合物主链的电荷载流子离域。通过这样做，我们对稳定和高导电性聚乙炔衍生物的理想取代基有了重要的见解。这项工作将为新型聚乙炔衍生物的现代合成和开发提供信息。除此之外，这项工作还确定了各种尚未合成的新材料，它们应该是新兴光电应用的良好候选材料，包括软热电、生物电子和柔性设备技术。

更新日期：2021-08-19

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