New phase of lead chalcogenide alloy: Ternary alloy PbSrSe2 for future thermoelectric application


Low, Lay Chen and Chang, Yee Hui Robin and Yong, Yik Seng and Lim, Thong Leng and Yoon, Tiem Leong and Lim, Kian Ming (2022) New phase of lead chalcogenide alloy: Ternary alloy PbSrSe2 for future thermoelectric application. Materialia, 23. p. 101443. ISSN 2589-1529

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Lead chalcogenides PbX (X = S, Se, Te) have gained widespread research interest due to their excellent thermoelectric properties. In contrast, their ternary structures, which are projected to exhibit enhanced thermoelectric performance, have not been fully explored. In this work, variable composition search of stable Pb–Sr–Se compounds has been performed by means of evolutionary algorithm combined with first principles calculations. A new tetragonal phase, PbSrSe, is found and its structural stability has been verified through phonon dispersion and elasticity calculations. Along the way, we investigated the mechanical properties such as elastic moduli, Poisson’s ratio, Vickers’s hardness and fracture toughness. PbSrSe shows lower lattice thermal conductivity than its parent structures (PbSe and SrSe) which is 0.25 W/mK. At optimum hole doping concentration of cm, its predicted figure of merit reaches 0.9 at 1000 K.

Item Type: Article
Uncontrolled Keywords: First-principles calculations, Crystal structure prediction, Lead chalcogenide alloy, Thermoelectric, Mechanical properties
Subjects: T Technology > TK Electrical engineering. Electronics Nuclear engineering > TK2896-2985 Production of electricity by direct energy conversion
Divisions: Faculty of Engineering and Technology (FET)
Faculty of Information Science and Technology (FIST)
Depositing User: Ms Nurul Iqtiani Ahmad
Date Deposited: 05 Jul 2022 07:03
Last Modified: 05 Jul 2022 07:03


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