First principles simulations of electron-phonon coupling and thermoelectric transport in PbTe
- Datum
- 10.10.2024
- Zeit
- 13:00 - 15:00
- Sprecher
- Ivana Savic
- Zugehörigkeit
- Department of Physics, King's College London
- Serie
- TUD nanoSeminar
- Sprache
- en
- Hauptthema
- Physik
- Andere Themen
- Physik
- Host
- Arezoo Dianat
- Beschreibung
- I will describe our recent development of a first principles thermoelectric transport model based on the Boltzmann transport theory and its application to the classic high-performing thermoelectric material PbTe [1,2]. Unlike nowadays standard methods which calculate electron-phonon matrix elements in the entire Brillouin zone using density functional perturbation theory and Wannier/Fourier interpolation [3], our model makes use of deformation potential theory, which dramatically reduces the number of electron-phonon matrix elements that need to be computed. This development is important for narrow-gap semiconductors such as PbTe, where the band structures are often inaccurately captured by density functional theory, and the effects of electron correlations on electron-phonon matrix elements might be necessary to include [4]. Regarding the physical effects, I will show that soft transverse optical modes are the key to the high thermoelectric figure of merit of PbTe: they preserve its high electronic conductivity while suppressing the lattice thermal conductivity [1]. I will also present our recently developed understanding of the role of intervalley scattering in establishing the high thermoelectric figure of merit of p-type PbTe [2,5]. [1] J. Cao, J. D. Querales-Flores, A. R. Murphy, S. Fahy, and I. Savic, Phys. Rev. B, 98, 205202 (2018) [2] R. D'Souza, J. Cao, J. D. Querales-Flores, S. Fahy, and I. Savic, Phys. Rev. B 102, 115204 (2020) [3] S. Ponce, E. R. Margine, C. Verdi, and F. Giustino, Comput. Phys. Commun. 209, 116 (2016) [4] A. R. Murphy, F. Murphy-Armando, S. Fahy, and I. Savic, Phys. Rev. B 98, 085201 (2018) [5] R. D'Souza, J. D. Querales-Flores, J. Cao, S. Fahy, and I. Savic, ACS Appl. Energy Mater. 5, 7260 (2022)
- Links
Letztmalig verändert: 03.10.2024, 22:04:07
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TUD Institute for Materials ScienceHallwachsstr.301069Dresden
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