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Temperature and carrier concentration dependence of thermoelectric properties of GeBi4Te7

Authors
Quang Van TranKim, Miyoung
Issue Date
Feb-2019
Publisher
KOREAN PHYSICAL SOC
Keywords
First-principles calculations; Electronic structures; Ferromagnetic
Citation
JOURNAL OF THE KOREAN PHYSICAL SOCIETY, v.74, no.3, pp 256 - 260
Pages
5
Journal Title
JOURNAL OF THE KOREAN PHYSICAL SOCIETY
Volume
74
Number
3
Start Page
256
End Page
260
URI
https://scholarworks.sookmyung.ac.kr/handle/2020.sw.sookmyung/3824
DOI
10.3938/jkps.74.256
ISSN
0374-4884
1976-8524
Abstract
We investigate the temperature and carrier concentration dependence of thermoelectric properties including the Seebeck coefficient and thermoelectric power factor of GeBi4Te7 compound by the ab initio electronic structure calculations within density functional theory (DFT). The DFT Kohn-Sham equation is solved by employing the local density approximation (LDA) as well as the screened-exchange local density approximation (sX-LDA). We obtain a band gap of 0.13 eV in sX-LDA for GeBi4Te7 while the LDA calculation predicts a metallic electronic structure due to its well-known bandgap underestimation problem. The optimal concentration to maximize the thermoelectric power factor is found to be 1.8 x 10(20) cm(-3) for p-type doping and 3.0 x 10(20) cm(-3) for n-type doping at room temperature, yielding the power factors of 10.2 and 8.2 mu Wcm(-1) K-2, respectively. Anisotropy of transport coefficients also depends on the doping type indicating that the in-plane and the perpendicular direction is preferred in p-type and n-type doping, respectively.
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Kim, Mi Young
첨단소재·전자융합공학부 (신소재물리전공)
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