First-Principles Study on Thermoelectric Properties of Monolayer BiSbTeSe2

Abstract

Abstract: Based on the first-principles calculation and Boltzmann transport equation, a new Bi₂Te₃-based material with excellent thermoelectric properties, namely monolayer BiSbTeSe₂, is predicted. By systematically calculating the electronic band structure and thermoelectric transport properties of monolayer BiSbTeSe₂, it is found that the maximum Seebeck coefficient of monolayer BiSbTeSe₂ reaches the highest value (522 μV·K^-1) at 300 K, and the maximum ratio of power factor to relaxation time at 500 K is 5.78 W·m^-1·K^-2·s^-1. In addition, the monolayer BiSbTeSe₂ has lower lattice thermal conductivity and higher mobility. Under the optimum p-type doping, the thermoelectric figure of merit ZT of monolayer BiSbTeSe₂ at 500 K is as high as 3.95. The excellent performance of monolayer BiSbTeSe₂ shows that it has potential application value in the field of medium-temperature electrical devices in the temperature range of 300~500 K, which can provide design basis for further developing high-performance Bi₂Te₃-based thermoelectric materials.

Key words: first-principle, Bi₂Te₃-based material, electronic structure, thermoelectric transport, thermoelectric figure of merit, layered material

CLC Number:

O469

ZHANG Qian, BI Yajun, LI Jia. First-Principles Study on Thermoelectric Properties of Monolayer BiSbTeSe₂[J]. Journal of Synthetic Crystals, 2023, 52(10): 1780-1786.

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First-Principles Study on Thermoelectric Properties of Monolayer BiSbTeSe₂

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