Predictive many-body theory of carrier mobility from first principles

ORAL

Abstract



Carrier mobility is the key property that governs how current flows in semiconductors. Here, we present a predictive microscopic theory of carrier mobility that goes beyond existing approaches by treating electron-phonon interactions at the many-body level within GW perturbation theory. The method achieves unprecedented agreement with measurements on high-purity samples of prototypical semiconductors. We disentangle the roles of many-body corrections to band dispersion and the electron--phonon vertex, enabling a systematic assessment of the limitations of different approximations in mobility calculations. This framework establishes a new benchmark for predictive accuracy in carrier transport simulations.

*This research is supported by the Computational Materials Science program of the U.S. Department of Energy, Office of Science, Basic Energy Sciences under Award DE-SC0020129.Computational resources were provided by the National Energy Research Scientific Computing Center (a DOE Office of Science User Facility supported under Contract No. DE-AC02-05CH11231), the Argonne Leadership Computing Facility (a DOE Office of Science User Facility supported under Contract DE-AC02-06CH11357), and the Texas Advanced Computing Center (TACC) at The University of Texas at Austin.

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Presenters

  • Nick Pant

    • University of Texas at Austin

Authors

  • Nick Pant

    • University of Texas at Austin

  • Sabyasachi Tiwari

    • University of Texas at Austin

  • Steven G Louie

    • University of California, Berkeley
    • Department of Physics, University of California, Berkeley, CA, USA; Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, CA, USA
    • Department of Physics, University of California at Berkeley and Materials Sciences Division, Lawrence Berkeley National Laboratory

  • Zhenglu Li

    • University of Southern California

  • Feliciano Giustino

    • University of Texas at Austin