Layered semiconducting Ge₄Se₃Te shows unusual bonding that suggests the possibility of unusual transport that may be favorable for thermoelectrics. We investigated the electronic transport properties in relation to thermoelectricity of Ge₄Se₃Te using Boltzmann transport theory based on first principles calculations. We find favorable properties of transport for the bulk. Additionally, we find that both the carrier mobility and power factor may be increased through dimensional reduction. The nature of the bonding, specifically the weak anharmonic bonds, can lead to phonon scattering and low lattice thermal conductivity. This combination leads to the potential for high thermoelectric performance for the monolayer, for both p-type and n-type if the carrier concentration is optimized. Based on the results, the values as high as ZT = 2.6 at 900 K may be achievable.

中文翻译：

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通过降低尺寸来改善Ge4Se3Te的热电传输性质

层状Ge ₄ Se ₃ Te半导体显示出不寻常的键合，暗示了可能对热电有利的异常传输的可能性。我们研究了与Ge ₄ Se ₃热电有关的电子传输性质使用基于第一原理计算的玻尔兹曼输运理论。我们发现散装货物具有良好的运输性能。此外，我们发现可以通过减小尺寸来增加载流子迁移率和功率因数。键的性质，特别是弱的非谐键，可能导致声子散射和较低的晶格热导率。如果优化载流子浓度，则这种组合将为p型和n型单层提供高热电性能的潜力。根据结果​​，可以实现在900 K时高达ZT = 2.6的值。