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Theoretical Investigation of Lead Perovskite PbXO<sub>3</sub> (X = Ti, Zr, and Hf) for Potential Thermoelectric Applications: Hybrid-DFT Approach

Zosiamliana RenthleiPhysical Sciences Research Center (PSRC), Department of Physics, Pachhunga University College, Mizoram University, Aizawl 796001, IndiaL. CelestinePhysical Sciences Research Center (PSRC), Department of Physics, Pachhunga University College, Mizoram University, Aizawl 796001, IndiaLalrin KimaPhysical Sciences Research Center (PSRC), Department of Physics, Pachhunga University College, Mizoram University, Aizawl 796001, IndiaLalhriat ZualaPhysical Sciences Research Center (PSRC), Department of Physics, Pachhunga University College, Mizoram University, Aizawl 796001, IndiaZodin MawiaDepartment of Physics, Mizoram University, Aizawl 796009, IndiaB. ChettriDepartment of Physics, North-Eastern Hill University, Shillong 793022, Meghalaya IndiaY. T. SinghDepartment of Physics, North-Eastern Hill University, Shillong 793022, Meghalaya IndiaSherzod AbdullaevResearcher, Faculty of Chemical Engineering, New Uzbekistan University, Tashkent 100007, UzbekistanMohammed EzzeldienPhysics Department, College of Science, Jouf University, P.O. Box 2014, Sakaka 72388, Al-Jouf, Saudi ArabiaDibya Prakash RaiPhysical Sciences Research Center (PSRC), Department of Physics, Pachhunga University College, Mizoram University, Aizawl 796001, India

Energy & Fuelsjournal2023en

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ABI

Annotatsiya

We explore the structural, electronic, mechanical, thermodynamic, and thermoelectric properties of lead perovskite PbXO3(X = Ti, Zr, and Hf) by using density functional theory (DFT). Our calculated results are in good agreement with the available experimental data, especially the lattice parameter and the electronic profile. PbXO3 meets the necessary and sufficient Born criteria to prove mechanical stability. The thermal stabilities were tested by performing the molecular dynamics simulation with canonical (nVT) ensemble. In this work, we report the nature of the energy band structure (direct/indirect) which is a key in deriving the electron part of thermoelectric properties. The calculated thermoelectric efficiency is ZT > 0.5 at T > 800 K, suggesting that these materials are potential thermoelectric materials able to operate at high temperature.

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Mavzular

Perovskite Materials and Applications Advanced Thermoelectric Materials and Devices Chalcogenide Semiconductor Thin Films

Identifikatorlar

DOI: 10.1021/acs.energyfuels.3c02797

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