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arXiv 2201.11558cond-mat.mes-hallcond-mat.mtrl-sci
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通过分子结制冷的电子与声子通道相互作用

Interplay of electron and phonon channels in the refrigeration through molecular junctions

Fatemeh Tabatabaei, Samy Merabia, Bernd Gotsmann, Mika Prunnila, Thomas A. Niehaus

AI总结:

本文用DFTB-NEGF方法研究OPE3分子结的电子与声子输运及珀尔帖制冷性能,通过电-热电路模型量化温降,证明其可实现数K制冷并探讨了高性能制冷器件设计策略。

摘要:

由于分子结具有结构化的态密度,它们为过滤和控制电子与声子的流动提供了丰富的资源。本文利用基于密度泛函的紧束缚(DFTB)方法,在非平衡格林函数理论(NEGF)框架内,计算了最近合成的低聚苯撑(OPE3)的非平衡电流-电压特性和耗散热。我们分析了这些分子结的珀尔帖制冷功率随偏置电压的变化,并研究了导致最佳制冷性能的参数。为了量化可实现的温度降低,提出了一个电-热电路模型,其中包含关键的电子和热输运参数。总体而言,我们的结果表明,所研究的OPE3器件可实现数K的温度降低。基于这些结果,简要讨论了一些实现高性能制冷应用器件的策略。

英文摘要:

Due to their structured density of states, molecular junctions provide rich resources to filter and control the flow of electrons and phonons. Here we compute the out of equilibrium current-voltage characteristics and dissipated heat of some recently synthesized oligophenylenes (OPE3) using the Density Functional based Tight-Binding (DFTB) method within Non-Equilibrium Green's Function Theory (NEGF). We analyze the Peltier cooling power for these molecular junctions as function of a bias voltage and investigate the parameters that lead to optimal cooling performance. In order to quantify the attainable temperature reduction, an electro-thermal circuit model is presented, in which the key electronic and thermal transport parameters enter. Overall, our results demonstrate that the studied OPE3 devices are compatible with temperature reductions of several K. Based on the results, some strategies to enable high performance devices for cooling applications are briefly discussed.

机构、总结、中文摘要均由AI分析而来,可能存在错误,请以论文正文为准。

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