Predictive calculations of phonon-limited carrier mobilities in semiconductors*

In this talk, we will probe the accuracy limit of ab initio calculations of carrier mobilities that relies on the electron-phonon coupling, within the framework of the Boltzmann transport equation. In particular, we will show that predictive calculations of electron and hole mobilities require many-body quasiparticle corrections to band structures and electron-phonon matrix elements, the inclusion of spin-orbit coupling, and an extremely fine sampling of inelastic scattering processes in momentum space [1].

Such fine sampling calculation is made possible at an affordable computational
cost through the use of efficient Fourier-Wannier interpolation of the electron-phonon matrix elements as implemented in the EPW code [2].

We will discuss recent findings on the mobility of silicon, wurtzite GaN and halide perovskites [3].

References
[1] S. Poncé, E. R. Margine and F. Giustino, Phys. Rev. B 97, 121201 (2018)
[2] S. Poncé, E. R. Margine, C. Verdi, and F. Giustino, Comput. Phys. Commun. 209, 116 (2016)
[3] M. Schlipf, S. Poncé and F. Giustino, Phys. Rev. Lett. 121, 086402 (2018)