Dresden 2020 – scientific programme
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DS: Fachverband Dünne Schichten
DS 26: Frontiers in Electronic-Structure Theory - Focus on Electron-Phonon Interactions IV (joint session O/CPP/DS/HL)
DS 26.3: Talk
Wednesday, March 18, 2020, 15:45–16:00, GER 38
Thermal conductivity of highly-doped Si: Role of electron-phonon and point-defect phonon scattering — •Bonny Dongre1, Jesús Carrete1, Shihao Wen2, Jinlong Ma2, Wu Li2, Natalio Mingo3, and Georg KH Madsen1 — 1Institute of Materials Chemistry, TU Wien, A-1060 Vienna, Austria. — 2Institute for Advanced Study, Shenzhen University, Shenzhen 518060, China — 3LITEN, CEA-Grenoble, 17 rue des Martyrs, 38054 Grenoble Cedex 9, France.
Theoretical investigation of the thermal conductivity reduction in highly-doped Si is an area of active research. Recently, first-principles electron-phonon scattering was found to produce a significant reduction in the thermal conductivity of highly-doped Si. However, the study could not reproduce the experimental results.
In the present work, we calculate the first-principles phonon scattering rates by electrons and point defects, and use them to calculate the thermal conductivity of highly-P- and B-doped Si for a range of temperatures and concentrations. We find that the phonon scattering by electrons dominates at carrier concentrations below 1019 cm−3 and is enough to reproduce the experimental thermal conductivity reduction at all temperatures. However, at higher defect concentrations point-defect phonon scattering contributes substantially to the thermal conductivity reduction even at room temperature. With a combined treatment of the phonon scattering by electrons as well as phonons, an excellent agreement is obtained with the experimental values at all temperatures.