分子结中苯并噻吩并苯并噻吩自组装单层的热电性质
Thermoelectric Properties of Benzothieno-Benzothiophene Self-Assembled Monolayers in Molecular Junctions
AI总结：
本研究结合实验与理论，探讨了Au上BTBT及C8-BTBT-C8自组装单层分子结的热电性质，发现其具有极低热导和最高约1E-4的ZT值，与原型分子结相当。
摘要：
我们报告了一项结合实验（C-AFM和SThM）与理论（DFT）的研究，探讨由Au上的硫醇化苯并噻吩并苯并噻吩（BTBT）及烷基化BTBT衍生物（C8-BTBT-C8）自组装单层构成的分子结的热电性质。我们测得两者的单分子热导分别为15 pW/K和8.8 pW/K，属迄今分子结报道的最低值之列（10-50 pW/K）。C8-BTBT-C8较低的热导与烷基链引入的两个界面热阻一致，这降低了分子结中的声子热传输。两者的塞贝克系数分别为36 μV/K和245 μV/K，后者归因于核心BTBT与电极的弱耦合。我们推断在300K下BTBT分子结的热电优值ZT最高约1E-4，与原型分子结（olygo(phenylene ethynylene)衍生物）报道的值相当。
英文摘要：
We report a combined experimental (C-AFM and SThM) and theoretical (DFT) study of the thermoelectric properties of molecular junctions made of self-assembled monolayers on Au of thiolated benzothieno-benzothiophene (BTBT) and alkylated BTBT derivatives (C8-BTBT-C8). We measure the thermal conductance per molecule at 15 pW/K and 8.8 pW/K, respectively, among the lowest values for molecular junctions so far reported (10-50 pW/K). The lower thermal conductance for C8-BTBT-C8 is consistent with two interfacial thermal resistances introduced by the alkyl chains, which reduce the phononic thermal transport in the molecular junction. The Seebeck coefficients are 36 μV/K and 245 μV/K, respectively, the latter due to the weak coupling of the core BTBT with the electrodes. We deduce a thermoelectric figure of merit ZT up to ca. 1E-4 for the BTBT molecular junctions at 300K, on a par with the values reported for archetype molecular junctions (olygo(phenylene ethynylene) derivatives).
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