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).
Ab initio calculations of the ultrafast relaxation dynamics and electronic transport properties in semiconductors was recorded at SPIE Photonics Europe held in Strasbourg, France 2022.
In this work, we revisit the DFT-based results for the electron-phonon scattering in highly excited silicon. Using state-of-the-art ab initio methods, we examine the main scattering channels which contribute to the total electron-phonon scattering rate and to the energy loss rate of photoexcited electrons in silicon as well as their temperature dependence. Both temperature dependence and the main scattering channels are shown to strongly differ for the total electron-phonon scattering rate and for the energy loss rate of photoexcited electrons. Whereas the total electron-phonon scattering rate increases strongly with temperature, the temperature dependence of the energy loss rate is negligible. Also, while acoustic phonons dominate the total electron-phonon scattering rate at 300 K, the main contribution to the energy loss rate comes from optical modes.
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