Toward High Thermoelectric Performance of Thiophene and Ethylenedioxythiophene (EDOT) Molecular Wires
Toward High Thermoelectric Performance of Thiophene and Ethylenedioxythiophene (EDOT) Molecular Wires
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DOI：
10.1002/adfm.201703135
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发表时间：
2018-04-11
影响因子：
19
通讯作者：
Lambert, Colin J.
中科院分区：
文献类型：
--
作者：
Famili, Marjan;Grace, Iain M.;Lambert, Colin J.
设计用于将废热有效转换成电的热电材料需要同时调节其电导和热导。对噻吩和乙撑二氧噻吩（EDOT）分子线中的电子和声子输运进行了比较理论研究。结果表明，改性噻吩取代亚乙二氧基提高热电优值ZT相同长度的分子。此外，它表明，EDOT为基础的电线的电导衰减更慢的长度比噻吩为基础的电线，他们的热导率较低。发现未掺杂的EDOT的室温ZT相当低。然而，通过电子受体甲苯磺酸盐掺杂EDOT增加了塞贝克系数和电导率，同时降低了热导率，导致热电品质因数高达ZT = 2.4。
The design of thermoelectric materials for the efficient conversion of waste heat into electricity requires simultaneous tuning of their electrical and thermal conductance. A comparative theoretical study of electron and phonon transport in thiophene and ethylenedioxythiophene (EDOT) based molecular wires is performed. It is shown that modifying thiophene by substituting ethylenedioxy enhances the thermoelectric figure of merit ZT for molecules of the same length. Furthermore, it is demonstrated that the electrical conductance of EDOT-based wires decays more slowly with length than that of thiophene-based wires and that their thermal conductance is lower. The room-temperature ZT of undoped EDOT is found to be rather low. However, doping of EDOT by the electron acceptor tolunenesulfunate increases the Seebeck coefficient and electrical conductance, while decreasing the thermal conductance, leading to a thermoelectric figure of merit as high as ZT = 2.4.