Abstract

First principle calculations are performed to investigate the effect of polar order strength on the thermoelectric properties of GeTe compound in its rhombohedral structure. Different magnitudes of polarization exhibit a noticeable effect on the thermoelectric properties of GeTe. In particular, polar structures with higher polarization tend to show higher thermoelectric efficiencies. Thus, it is shown that polarization engineering is an important factor in designing efficient thermoelectric devices. In particular, we proposed that high thermoelectric performances could be achieved by growing epitaxial GeTe films that are bi-axially compressed in the directions perpendicular to the polar axis in order to achieve larger polarization states.

Graphical abstract

中文翻译：

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极性畸变对GeTe热电性质的影响

摘要

进行第一原理计算以研究极性序数强度对GeTe化合物在其菱面体结构中的热电性能的影响。不同的极化强度对GeTe的热电性能表现出明显的影响。特别地，具有较高极化的极性结构倾向于显示较高的热电效率。因此，表明极化工程是设计有效的热电器件的重要因素。特别地，我们提出可以通过生长在垂直于极轴的方向上被双轴压缩的外延GeTe膜来实现更高的极化状态，从而实现高热电性能。

图形概要