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中国物理学会期刊

并苯分子结的热电性质

CSTR: 32037.14.aps.72.20230354

Thermoelectric properties of acene molecular junctions

CSTR: 32037.14.aps.72.20230354
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  • 通过运用非平衡格林函数方法, 研究了基于并苯连接石墨烯纳米带的分子结的热电性质. 主要考虑了并苯分子长度、并苯分子与石墨烯纳米带电极的接触位置对并苯分子结热电参量的影响. 结果发现并苯分子结最大热电优值(ZTmax)对应的热导中声子贡献往往占据主导地位. 当并苯分子的长度增加, 声子热导单调减少, 最终变得与并苯分子长度几乎无关. 当并苯分子与石墨烯纳米带左(右)电极的中(上)部接触时, 对应的ZTmax是最高的, 然而当并苯分子与石墨烯纳米带左(右)电极的中(中)部接触时, 对应的ZTmax是最低的. 当温度增加时, ZTmax有单调增加的趋势, 无关于接触位置. 随着并苯分子长度的增加, ZTmax对应化学势的位置越靠近本征费米能级. 以上发现能对未来设计基于并苯分子结的热电器件提供有价值的参考.

     

    By using non-equilibrium Green’s function method, we investigate the thermoelectric properties of molecular junctions based on acene-linked graphene nanoribbons. The effects of the length of the acene molecule, the contact position between the acene molecule and graphene nanoribbon electrode on the thermoelectric parameters are mainly considered in this work. It is found that the phonon contribution is dominant in the thermal conductance corresponding to the maximum of the thermoelectric figure of merit (ZTmax). As the length of the acene molecule increases, the phonon thermal conductance decreases monotonically, and eventually becomes almost independent of the acene molecule’ length. When the acene molecules contact the middle (upper) part of the left (right) electrode of graphene nanoribbon, the corresponding ZTmax is the highest. However, when the acene molecules contact the middle (middle) part of the left (right) electrode of graphene nanoribbons, the corresponding ZTmax is the lowest. As the temperature increases, ZTmax has a monotonically increasing tendency, regardless of the contact position. With the increase of the length of the acene molecule, the chemical potential corresponding to ZTmax becomes closer to the intrinsic Fermi level. The above findings may provide the valuable reference for the future design of thermoelectric devices based on the acene molecular junctions.

     

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