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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
 
Creator Sangeeta
Kumar, Rajesh
Kumar, Ramesh
Kumar, Kulwinder
Singh
 
Subject RbGaSb2
Ternary Antimonide Zintl Phase
Thermal Conductivity
DFT
 
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.
 
Date 2023-09-21T06:09:18Z
2023-09-21T06:09:18Z
2023-09
 
Type Article
 
Identifier 0975-0959 (Online); 0301-1208 (Print)
http://nopr.niscpr.res.in/handle/123456789/62579
https://doi.org/10.56042/ijpap.v61i9.3152
 
Language en
 
Publisher NIScPR-CSIR, India
 
Source IJPAP Vol.61(09) [September 2023]