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arXiv · 1906.00178

High Thermoelectric Performance in Two-Dimensional Tellurium: An Ab Initio Study

Zhibin Gao·Gang Liu·Jie Ren
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Abstract

In 2016, bulk tellurium was experimentally observed as a remarkable thermoelectric material. Recently, two-dimensional (2D) tellurium, called tellurene, has been synthesized and has exhibited unexpected electronic properties compared with the 2D MoS$_2$. They have also been fabricated into air-stable and high efficient field-effect transistors. There are two stable 2D tellurene phases. One ($\beta$-Te) has been confirmed with an ultralow lattice thermal conductivity ($\kappa_L$). However, the study of the transport properties of the other more stable phase, $\alpha$-Te, is still lacking. Here, we report the thermoelectric performance and phonon properties of $\alpha$-Te using Boltzmann transport theory and first principle calculations. A maximum ZT value of 0.83 is achieved under reasonable hole concentration, suggesting that the monolayer $\alpha$-Te is a potential competitor in the thermoelectric field.

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Zhibin Gao, Gang Liu, Jie Ren. 2019-06-01. High Thermoelectric Performance in Two-Dimensional Tellurium: An Ab Initio Study. https://doi.org/10.1021/acsami.8b11836

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