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首页> 外文期刊>Advanced Materials >Strong Suppression of Thermal Conductivity in the Presence of Long Terminal Alkyl Chains in Low-Disorder Molecular Semiconductors
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Strong Suppression of Thermal Conductivity in the Presence of Long Terminal Alkyl Chains in Low-Disorder Molecular Semiconductors

机译：在低紊乱的分子半导体中存在长末端烷基链的热导率的强烈抑制

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摘要

While the charge transport properties of organic semiconductors have been extensively studied over the recent years, the field of organics-based thermoelectrics is still limited by a lack of experimental data on thermal transport and of understanding of the associated structure-property relationships. To fill this gap, a comprehensive experimental and theoretical investigation of the lattice thermal conductivity in polycrystalline thin films of dinaphtho[2,3-b:2 ',3 '-f]thieno[3,2-b]thiophene (Cn-DNTT-Cn with n = 0, 8) semiconductors is reported. Strikingly, thermal conductivity appears to be much more isotropic than charge transport, which is confined to the 2D molecular layers. A direct comparison between experimental measurements (3 omega-Volklein method) and theoretical estimations (approach-to-equilibrium molecular dynamics (AEMD) method) indicates that the in-plane thermal conductivity is strongly reduced in the presence of the long terminal alkyl chains. This evolution can be rationalized by the strong localization of the intermolecular vibrational modes in C8-DNTT-C8 in comparison to unsubstituted DNTT cores, as evidenced by a vibrational mode analysis. Combined with the enhanced charge transport properties of alkylated DNTT systems, this opens the possibility to decouple electron and phonon transport in these materials, which provides great potential for enhancing the thermoelectric figure of merit ZT.
机译：虽然近年来有机半导体的电荷运输性能已经过广泛研究，但是基于有机物的热电领域仍然受到热传输的实验数据和对相关结构性质关系的实验数据的限制。为了填补这种差距，对Dinaphtho的多晶薄膜中的晶格导热率进行综合实验和理论研究[2,3-B：2'，3'-F]噻吩[3,2-B]噻吩（CN-DNTT报告了n = 0,8）半导体。尖锐的是，导热率看起来比电荷传输更加各向同性，这局限于2D分子层。实验测量（3 Omega-Volklein方法）和理论估计之间的直接比较（接近平衡分子动力学（AEMD）方法，表明在长末端烷基链的存在下强烈地降低了面内导热率。与未取代的DNTT芯相比，通过C8-DNTT-C8中的分子间振动模式的强烈定位可以通过振动模式分析证明，该进化可以通过C8-DNTT-C8中的分子间振动模式的强烈定位合理化。结合烷基化DNTT系统的增强电荷运输性能，这打开了在这些材料中解耦了电子和声子传输的可能性，这提供了增强优异ZT的热电值的巨大潜力。

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  • 来源
    《Advanced Materials》 |2021年第37期|2008708.1-2008708.8|共8页
  • 作者

    Selezneva Ekaterina; Vercouter Alexandre; Schweicher Guillaume; Lemaur Vincent; Broch Katharina; Antidormi Aleandro; Takimiya Kazuo; Coropceanu Veaceslav; Bredas Jean-Luc; Melis Claudio; Cornil Jerome; Sirringhaus Henning;

  • 作者单位

    Univ Cambridge Cavendish Lab Optoelect Grp JJ Thomson Ave Cambridge CB3 0HE England;

    Univ Mons Lab Chem Novel Mat B-7000 Mons Belgium;

    Univ Cambridge Cavendish Lab Optoelect Grp JJ Thomson Ave Cambridge CB3 0HE England;

    Univ Mons Lab Chem Novel Mat B-7000 Mons Belgium;

    Univ Tubingen Inst Angew Phys Morgenstelle 10 D-72076 Tobingen Germany;

    CSIC Catalan Inst Nanosci & Nanotechnol ICN2 Campus UAB Barcelona 08193 Spain|BIST Campus UAB Barcelona 08193 Spain;

    RIKEN Ctr Emergent Matter Sci CEMS Emergent Mol Funct Res Grp Wako Saitama 3510198 Japan;

    Georgia Inst Technol Sch Chem & Biochem Atlanta GA 30332 USA|Georgia Inst Technol Ctr Organ Photon & Elect COPE Atlanta GA 30332 USA;

    Georgia Inst Technol Sch Chem & Biochem Atlanta GA 30332 USA|Georgia Inst Technol Ctr Organ Photon & Elect COPE Atlanta GA 30332 USA|Univ Arizona Dept Chem & Biochem Tucson AZ 85721 USA;

    Univ Cagliari Dipartimento Fis I-09042 Monserrato CA Italy;

    Univ Mons Lab Chem Novel Mat B-7000 Mons Belgium;

    Univ Cambridge Cavendish Lab Optoelect Grp JJ Thomson Ave Cambridge CB3 0HE England;

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  • 正文语种 eng
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  • 关键词

    molecular dynamics; organic semiconductors; thermal conductivity; thermoelectrics;

    机译：分子动力学;有机半导体;导热率;热电;

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