Unravelling the Ultralow Thermal Conductivity of Ternary Antimonide Zintl Phase RbGaSb2: A First-principles Study
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Title |
Unravelling the Ultralow Thermal Conductivity of Ternary Antimonide Zintl Phase RbGaSb2: A First-principles Study
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Creator |
Sangeeta
Kumar, Rajesh Kumar, Ramesh Kumar, Kulwinder Singh |
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Subject |
RbGaSb2
Ternary Antimonide Zintl Phase Thermal Conductivity DFT |
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Description |
731-734
The recent discovery of antimonide based Zintl phase compounds has sparked the research in finding high-performance thermoelectric materials. In present study, a ternary antimonide Zintl phase RbGaSb2 is investigated using First-principles calculations. A good agreement observed between our computed results, such as lattice parameter and thermal conductivity, with the experimental report validating our theoretical framework. A direct band gap of 1.17 eV is obtained using Tran Blaha modified Becke Johnson approach. The negative value of Seebeck coefficient indicates its n-type character. We purpose a strategy for enhancing power factor via carrier concentration optimization. The calculated results reveal the anisotropic transport properties. The intrinsic ultralow lattice thermal conductivity about 0.094 Wm-1K-1 along the xdirection, and 0.019 Wm-1K-1 along z-direction at room temperature is obtained. The ZT value can reach 0.90 (in xdirection) and 0.85 (in z-direction) for n-type doping at 900 K, indicating RbGaSb2 as promising thermoelectric material. |
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Date |
2023-09-21T06:09:18Z
2023-09-21T06:09:18Z 2023-09 |
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Type |
Article
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Identifier |
0975-0959 (Online); 0301-1208 (Print)
http://nopr.niscpr.res.in/handle/123456789/62579 https://doi.org/10.56042/ijpap.v61i9.3152 |
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Language |
en
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Publisher |
NIScPR-CSIR, India
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Source |
IJPAP Vol.61(09) [September 2023]
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