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Group-I lead oxide X2PbO3 (X = Li, Na, K, Rb, and Cs) glass-like materials for energy applications: a hybrid-DFT
R Zosiamliana1,2, Lalhriat Zuala2, Lalrinthara Pachuau2
1Department of Physics, Mizoram University Aizawl-796004 India dibyaprakashrai@gmail.com.
RSC Advances
|December 22, 2025
Summary
This study investigates alkali metal lead oxides for energy applications. Calculations show promising piezoelectric and thermoelectric properties, with Cs2PbO3 and K2PbO3 exhibiting significant piezoelectric coefficients and good thermoelectric performance.
Area of Science:
- Materials Science
- Solid State Physics
- Computational Chemistry
Background:
- Lead-based compounds are crucial for energy applications.
- Alkali metal lead oxides (X2PbO3) are explored for piezoelectric and thermoelectric potential.
Purpose of the Study:
- Assess the suitability of glass-like alkali metal lead oxides (X2PbO3) for piezoelectric and thermoelectric applications.
- Investigate the structural stability and electronic properties of these compounds.
Main Methods:
- First-principles calculations using hybrid density functional theory (DFT) with B3LYP, HSE06, and PBE0 functionals.
- Evaluation of thermal, mechanical, and formation energies for structural stability.
- Computation of piezoelectric constants using Berry phase (BP) and Coupled Perturbed Hartree-Fock/Kohn-Sham (CPHF/KS) methods.
- Investigation of thermoelectric properties via semiclassical Boltzmann transport theory.
Main Results:
- PBE0 functional accurately predicted lattice parameters.
- Structural stability confirmed for X2PbO3 compounds.
- Significant piezoelectric coefficients calculated for Cs2PbO3 (e33 = 0.60 C m-2) and K2PbO3 (e32 = -0.51 C m-2).
- Promising thermoelectric figures of merit (ZT) ranging from 0.3 to 0.63.
Conclusions:
- Alkali metal lead oxides (X2PbO3) demonstrate potential for piezoelectric applications.
- The materials exhibit favorable thermoelectric properties, suggesting their use in future thermoelectric devices.
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