Automated computation of phonon-limited carrier mobilities in semiconductors

First-principles computations of phonon-limited carrier mobilities in semiconductors have recently gained popularity. Such calculations are indeed crucial for the discovery and development of new functional materials.

In state-of-the-art approaches, Fourier-based interpolation schemes are used to obtain the electron-phonon matrix elements on the very dense wavevector grids needed to converge carrier lifetimes and mobilities. Such computations are typically tedious and involve many tunable parameters. Additionally, localized-basis-sets approaches still require a strong human intervention.

In this work, we demonstrate how our latest developments in ABINIT¹, where the interpolation is based on plane waves and Bloch states, allow for systematic and automated computations of the phonon-limited mobilities in semiconductors. The recently-introduced dynamical quadrupoles² and different transport formalisms are directly included together with all the required steps of the calculation in an AbiPy workflow³, leading to automated fully-converged state-of-the-art results. These new tools pave the way towards high-throughput phonon-limited transport properties in semiconductors.

 

[1] Phys. Rev. B 102, 094308 (2020)

[2] Phys. Rev. Lett. 125, 136601 (2020)

[3] https://github.com/abinit/abipy