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First-principles study of electron-phonon interactions and transport in anatase TiO2
Kang, Youngho Peelaers, Hartwin Van de Walle, Chris G.
Kang, Youngho
Peelaers, Hartwin
Van de Walle, Chris G.
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Abstract
Electron transport in anatase TiO2, which has important applications in oxide electronics and photocatalysis, is still poorly understood. We investigate the electron mobility in anatase
TiO2 by performing first-principles calculations of electron and phonon spectra as well as electron-phonon coupling. The formation of large polarons (quasiparticles formed by electrons interacting with phonons in a polar medium) leads to a renormalization of the electronic band structure, which we address using many-body perturbation theory. We correlate the lowering of the mobility of these quasiparticles to the renormalization of band velocities due to the electron-phonon interaction. These results explain why the mobility decreases with increasing temperature, as observed in experiments.
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2019-09-30
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American Physical Society
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Youngho Kang, Hartwin Peelaers, and Chris G. Van de Walle, "First-principles study of electron-phonon interactions and transport in anatase TiO2", Phys. Rev. B 100, 121113(R), DOI: 10.1103/PhysRevB.100.121113