The progress in DFT-based description of the electron-phonon scattering allowed to describe the relaxation
dynamics of hot or photoexcited electrons in several materials, in very good agreement with time-resolved spec-
troscopy experiments [1-3]. As hot carriers also start to attract attention in the context of emerging concepts for energy conversion, here we present our first results related to the coupling of ab initio data with device-oriented Monte Carlo simulation methods [4]. We show that DFT-based description of the electron-phonon intervalley scattering in GaAs, coupled with stochastic Monte Carlo method, allows to describe the energy transfer from electrons to phonons in transient regime, in good agreement with previous time-resolved photoemission experiments.
[1] J. Sjakste et al, J. Phys: Cond. Mat. 30, 353001 (2018).
[2] Chen, Sjakste et al, PNAS 117, 21962-21967 (2020).
[3] H. Tanimura et al, Phys. Rev. B 100, 035201 (2019).
[4] R. Sen, N. Vast, J. Sjakste, Appl. Phys. Lett. 120, 082101 (2022).
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