When it comes to sustainable and efficient energy solutions, organic semiconductors can play an important role in thermoelectric applications, since they are non‐toxic, cheap, made of abundant chemical species, and show intrinsically low thermal conductivities. Their electrical conductivity can be optimized via doping. Yet, thermal conduction should be as low as possible and, to this end, the atomic scale mechanisms behind heat transport –e.g. the correlation between morphology and thermal conductivity or the role of doping– should be understood in detail. Fully atomistic molecular dynamics calculations of the lattice thermal conductivity of doped poly(3,4‐ethylenedioxythiophene) (PEDOT) highly ordered, quasi‐crystalline nanofibers are presented here. It is found that the conductivity along the backbone direction is not necessarily the highest, but it depends on the length of the PEDOT chains, thus the degree of anisotropy depends on the the aspect ratio of the nanofiber. Indeed, transport along the lamellar direction can be of the same order or higher than that of the backbone if their lengths are comparable. These results challenge the usual expectation that thermal conduction along the backbone largely exceeds those along the lamellar and π − π direction and have the important consequence that the anisotropy could be leveraged in thermal management applications.

中文翻译：

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高度有序 PEDOT 纤维中的各向异性晶格导热系数

当谈到可持续和高效的能源解决方案时，有机半导体可以在热电应用中发挥重要作用，因为它们无毒、廉价、由丰富的化学物质制成，并且表现出本质上较低的导热率。它们的电导率可以通过掺杂来优化。然而，热传导应尽可能低，为此，应详细了解热传输背后的原子尺度机制，例如形态和热导率之间的相关性或掺杂的作用。本文介绍了掺杂聚（3,4-乙烯二氧噻吩）（PEDOT）高度有序的准晶纳米纤维的晶格热导率的完全原子分子动力学计算。研究发现，沿着主链方向的电导率不一定是最高的，而是取决于PEDOT链的长度，因此各向异性程度取决于纳米纤维的长径比。事实上，如果它们的长度相当，沿层状方向的传输可以与主链具有相同的数量级或更高。这些结果挑战了通常的预期，即沿着主干的热传导大大超过了沿着层状和 π-π 方向的热传导，并且产生了可以在热管理应用中利用各向异性的重要结果。