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Enhancement of the thermoelectric performance of oxygen substituted bismuth telluride

Authors
Quang Van TranKim, Miyoung
Issue Date
Dec-2017
Publisher
AMER INST PHYSICS
Citation
JOURNAL OF APPLIED PHYSICS, v.122, no.24
Journal Title
JOURNAL OF APPLIED PHYSICS
Volume
122
Number
24
URI
https://scholarworks.sookmyung.ac.kr/handle/2020.sw.sookmyung/2180
DOI
10.1063/1.5006233
ISSN
0021-8979
1089-7550
Abstract
We carried out first-principles calculations based on density functional theory and the semi-classical Boltzmann transport theory to study the effect of oxygen substitution on the electronic structure and thermoelectric properties of bismuth telluride. The newly formed compound, Bi2O2Te, is found to be a narrow bandgap semiconductor with the bandgap of E-g = 0.13 eV. The presence of a flat band close to the valence band maximum gives rise to a steep slope of density of states near Fermi energy, leading to a significant enhancement of the Seebeck coefficient. As a result, the thermoelectric power factor of Bi2O2Te is significantly improved by controlling the carrier concentration, and the maximum power factor increased with temperature. Assuming the experiment-thermal conductivity, Bi2O2Te exhibits a high figure of merit of ZT similar to 1.27 around 600K for the p-type doping, which matches or exceeds ZT of the state-of-the-art thermoelectric materials in this temperature range. This suggests that Bi2O2Te with p-type doping is a new promising material for use in the moderate-temperature thermoelectric energy conversion. Published by AIP Publishing.
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첨단소재·전자융합공학부 (신소재물리전공)
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