Prediction of electronic structure and thermoelectric performance of bulk and monolayer BiSbSeTe2

Di Cao and Jiannong Cao ()
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Di Cao: Chang’an University
Jiannong Cao: Chang’an University

The European Physical Journal B: Condensed Matter and Complex Systems, 2023, vol. 96, issue 3, 1-9

Abstract: Abstract Thermoelectric materials have many advantages, such as long service life, small size, light weight and so on. High efficient thermoelectric conversion materials are used in navigation satellites and play an important role in extending the use of navigation satellites. So far, it is still a considerable challenge to develop thermoelectric thin films with high TE performance and environmental friendliness for practical applications. In this work, The thermoelectric properties of the bulk and monolayer BiSbSeTe2 are studied. The band gap of the bulk and monolayer BiSbSeTe2 can be improved by TB-mBJ. The lower maximum frequency of the acoustic mode and the heavy elements together lead to the lower lattice thermal conductivity. Due to the low lattice thermal conductivity of BiSbSeTe2, the ZT of the monolayer BiSbSeTe2 has a maximum value. The ZT of a monolayer BiSbSeTe2 calculated by generalized gradient approximation (GGA) with |n|= 1019 cm−3 is 1.1 when the temperature is close to 1000 K. This also confirms that the best ZT always appears at around 1019 cm−3. Graphical abstract

Date: 2023
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DOI: 10.1140/epjb/s10051-023-00498-y

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