Indian Journal of Pure and Applied Physics

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Unravelling the Ultralow Thermal Conductivity of Ternary Antimonide Zintl Phase RbGaSb2: A First-principles Study


Affiliations
1 Department of Applied Physics, Delhi Technological University, Delhi 110 042, India
 

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.

Keywords

RbGaSb2; Ternary Antimonide Zintl Phase; Thermal Conductivity; DFT.
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  • Unravelling the Ultralow Thermal Conductivity of Ternary Antimonide Zintl Phase RbGaSb2: A First-principles Study

Abstract Views: 24  |  PDF Views: 21

Authors

Sangeeta
Department of Applied Physics, Delhi Technological University, Delhi 110 042, India
Ramesh Kumar
Department of Applied Physics, Delhi Technological University, Delhi 110 042, India
Kulwinder Kumar
Department of Applied Physics, Delhi Technological University, Delhi 110 042, India
Mukhtiyar Singh
Department of Applied Physics, Delhi Technological University, Delhi 110 042, India

Abstract


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.

Keywords


RbGaSb2; Ternary Antimonide Zintl Phase; Thermal Conductivity; DFT.

References