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Ultralow Lattice Thermal Conductivity in Double Perovskite Cs2PtI6: A Promising Thermoelectric Material
Luleå University of Technology, Department of Engineering Sciences and Mathematics, Material Science.ORCID iD: 0000-0001-6659-9771
Department of Physics, College of Science, Imam Abdulrahman Bin Faisal University, P.O. Box 1982, 31441 Dammam, Saudi Arabia. Basic and Applied Scientific Research Center, Imam Abdulrahman Bin Faisal University, P.O. Box 1982, 31441 Dammam, Saudi Arabia.
Department of Physics, Khalifa University of Science and Technology, P.O. Box 127788, Abu Dhabi, United Arab Emirates (UAE). Center for Catalysis and Separation (CeCaS), Khalifa University of Science and Technology, P.O. Box 127788, Abu Dhabi, United Arab Emirates (UAE).
Luleå University of Technology, Department of Engineering Sciences and Mathematics, Material Science.ORCID iD: 0000-0003-3455-2877
2020 (English)In: ACS Applied Energy Materials, E-ISSN 2574-0962, Vol. 3, no 11, p. 11293-11299Article in journal (Refereed) Published
Abstract [en]

We report first-principle calculations of the recently synthesized Pb-free double perovskite Cs2PtI6, which we found to have the potential to be an excellent thermoelectric material, through the investigation of its electronic and phonon transport properties. The Heyd–Scuseria–Ernzerhof functional results in an indirect band gap of 1.40 eV, perfectly matching the experiment. Our well-converged phonon dispersion displays positive frequencies in the entire Brillouin zone and hence confirms the dynamic stability of the material. Further, the low-lying optical modes mix significantly with the heat-carrying acoustic phonons and add to their scattering phase space. We have found strong phonon anharmonicity due to the nonsymmetric and nonspherical electron densities of the atoms derived from their bonding environment, which in combination with low group velocities and high phonon scattering rates results in ultralow lattice thermal conductivity in Cs2PtI6. For example, it is 0.15 W/mK at 300 K, which is 8-fold smaller than that reported for the typical thermoelectric material Bi2Te3. Our simulations show that it could be reduced by another factor of 2 by nanostructuring the material with features of around 8 nm. We have found a remarkably high p-type Seebeck coefficient of 139 μV/K at the maximum considered carrier concentration and temperature. Our calculations also find a high figure of merit of 1.03 for the p-type carriers at room temperature, attributed to the substantial thermoelectric coefficient S2σ/τ, where S, σ, and τ are the Seebeck coefficient, the electrical conductivity, and the relaxation time, respectively.

Place, publisher, year, edition, pages
American Chemical Society (ACS), 2020. Vol. 3, no 11, p. 11293-11299
Keywords [en]
double perovskite, lattice thermal conductivity, phonon anharmonicity, Cs2PtI6, first principles
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Applied Physics
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URN: urn:nbn:se:ltu:diva-81489DOI: 10.1021/acsaem.0c02236ISI: 000595488500100Scopus ID: 2-s2.0-85095999867OAI: oai:DiVA.org:ltu-81489DiVA, id: diva2:1502579
Note

Validerad;2020;Nivå 2;2020-12-03 (alebob)

Available from: 2020-11-20 Created: 2020-11-20 Last updated: 2023-09-05Bibliographically approved

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Sajjad, MuhammadLarsson, J. Andreas

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