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Electronic and thermal transport study of sinusoidally corrugated nanowires aiming to improve thermoelectric efficiency

机译：正弦波纹纳米线的电子和热输运研究，旨在提高热电效率

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摘要

Improvement of thermoelectric efficiency has been very challenging in the solid-state industry due to the interplay among transport coefficients which measure the efficiency. In this work, we modulate the geometry of nanowires to interrupt thermal transport with causing only a minimal impact on electronic transport properties, thereby maximizing the thermoelectric power generation. As it is essential to scrutinize comprehensively both electronic and thermal transport behaviors for nano-scale thermoelectric devices, we investigate the Seebeck coefficient, the electrical conductance, and the thermal conductivity of sinusoidally corrugated silicon nanowires and eventually look into an enhancement of the thermoelectric figure-of-merit ZT from the modulated nanowires over typical straight nanowires. A loss in the electronic transport coefficient is calculated with the recursive Green function along with the Landauer formalism, and the thermal transport is simulated with the molecular dynamics. In contrast to a small influence on the thermopower and the electrical conductance of the geometry-modulated nanowires, a large reduction of the thermal conductivity yields an enhancement of the efficiency by 10% to 35% from the typical nanowires. We find that this approach can be easily extended to various structures and materials as we consider the geometrical modulation as a sole source of perturbation to the system.
机译：由于测量效率的传输系数之间的相互作用，在固态工业中提高热电效率一直是非常具有挑战性的。在这项工作中，我们调节纳米线的几何形状以中断热传输，而对电子传输特性的影响最小，从而使热电发电最大化。由于必须全面审查纳米级热电设备的电子和热传输行为，因此，我们研究了正弦波纹硅纳米线的塞贝克系数，电导率和热导率，并最终研究了热电图形的增强-调制纳米线在典型直线纳米线上的ZT的优缺点。用递归格林函数和Landauer形式主义计算电子输运系数的损失，并用分子动力学模拟热输运。与对几何形状调制的纳米线的热功率和电导率的影响不大相反，导热率的大幅降低使效率从典型的纳米线提高了10％到35％。我们发现这种方法可以很容易地扩展到各种结构和材料，因为我们将几何调制视为扰动系统的唯一来源。

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