Enhancing thermoelectric performance by Fermi level tuning and thermal conductivity degradation in (Ge1−xBix)Te crystals

Pai-Chun Wei, Cheng-Xun Cai, Cheng-Rong Hsing, Ching-Ming Wei, Shih-Hsun Yu, Hsin-Jay Wu, Cheng-Lung Chen, Da-Hua Wei, Duc-Long Nguyen, Mitch M. C. Chou, Yang-Yuan Chen

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In this work, a high thermoelectric figure of merit, zT of 1.9 at 740 K is achieved in Ge1−xBixTe crystals through the concurrent of Seebeck coefficient enhancement and thermal conductivity reduction with Bi dopants. The substitution of Bi for Ge not only compensates the superfluous hole carriers in pristine GeTe but also shifts the Fermi level (EF) to an eligible region. Experimentally, with moderate 6–10% Bi dopants, the carrier concentration is drastically decreased from 8.7 × 1020 cm−3 to 3–5 × 1020 cm−3 and the Seebeck coefficient is boosted three times to 75 μVK−1. In the meantime, based on the density functional theory (DFT) calculation, the Fermi level EF starts to intersect with the pudding mold band at L point, where the band effective mass is enhanced. The enhanced Seebeck coefficient effectively compensates the decrease of electrical conductivity and thus successfully maintain the power factor as large as or even superior than that of the pristine GeTe. In addition, the Bi doping significantly reduces both thermal conductivities of carriers and lattices to an extremely low limit of 1.57 W m−1K−1 at 740 K with 10% Bi dopants, which is an about 63% reduction as compared with that of pristine GeTe. The elevated figure of merit observed in Ge1−xBixTe specimens is therefore realized by synergistically optimizing the power factor and downgrading the thermal conductivity of alloying effect and lattice anharmonicity caused by Bi doping.
Original languageEnglish (US)
JournalScientific Reports
Issue number1
StatePublished - Jun 13 2019

Bibliographical note

KAUST Repository Item: Exported on 2020-10-01
Acknowledgements: This work is fnancially supported by Ministry of Science and Technology (MOST), Taiwan, Grant No. MOST
106-2112-M-001 -019 -MY3


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