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arXiv 2007.15811cond-mat.mes-hallphysics.chem-ph
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电子量子输运中核运动的非绝热效应:自洽Keldysh-Langevin研究

Non-Adiabatic Effects of Nuclear Motion in Quantum Transport of Electrons: A Self-Consistent Keldysh-Langevin Study

Vincent F. Kershaw, Daniel S. Kosov

摘要:

分子结的几何形状是仿照核的自由度,嵌入在一个随机的量子环境中的非平衡电子。分子几何形状的时间演化是由平均力、摩擦力和随机力控制的,这些力是由给定核振动的许多电子穿过结隧穿而产生的。相反,电流驱动的核动力学反馈到电子电流,这可以根据对经典核速度和加速度具有显式依赖性的电流的扩展表达式来捕获。在Wigner空间中,通过Keldysh-Kadanoff-Baym方程的时标分离解,利用非平衡格林函数计算了电流感生核力和非绝热电流.将该理论应用于分子结表明,非绝热修正起着重要的作用,当核运动被认为是非平衡的,特别是,表明核运动的非平衡和平衡描述产生显着不同的电流特性。据观察,非平衡的描述一般会产生相对于平衡的描述,并提供证据表明,有效的温度是一个有效的措施的稳态特性提高电导率的配置文件。最后,我们观察到,核运动的非平衡描述可以引起的Landauer喷灯效应,通过多极小势能面的出现,结合非均匀的温度分布。探讨了Landauer喷灯效应及其对电流特性、等待时间和Fano因子的影响,其有效绝热势随电压在单、双和三重势之间变化。

英文摘要:

The molecular junction geometry is modelled in terms of nuclear degrees of freedom that are embedded in a stochastic quantum environment of non-equilibrium electrons. Time-evolution of the molecular geometry is governed via a mean force, a frictional force and a stochastic force, forces arising from many electrons tunnelling across the junction for a given nuclear vibration. Conversely, the current-driven nuclear dynamics feed back to the electronic current, which can be captured according extended expressions for the current that have explicit dependencies on classical nuclear velocities and accelerations. Current-induced nuclear forces and the non-adiabatic electric current are computed using non-equilibrium Green's functions via a time-scale separation solution of Keldysh-Kadanoff-Baym equations in Wigner space. Applying the theory to molecular junctions demonstrated that non-adiabatic corrections play an important role when nuclear motion is considered non-equilibrium and, in particular, showed that non-equilibrium and equilibrium descriptions of nuclear motion produce significantly different current characteristics. It is observed that non-equilibrium descriptions generally produce heightened conductance profiles relative to the equilibrium descriptions and provide evidence that the effective temperature is an effective measure of the steady-state characteristics. Finally, we observe that non-equilibrium descriptions of nuclear motion can give rise to the Landauer blowtorch effect via the emergence of multi-minima potential energy surfaces in conjunction with non-uniform temperature profiles. The Landauer blowtorch effect and its impact on the current characteristics, waiting times and the Fano factor are explored for an effective adiabatic potential that morphs between a single, double and triple potential as a function of voltage.

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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