2018/08/31 by Thibault Sohier, Davide Campi, Nicola Marzari +1 · 1 citation
Materials Science · Physics and Astronomy · #2D Materials and Applications #Boltzmann constant #Boltzmann equation #Key (lock) #Limit (mathematics) #Perturbation theory (quantum mechanics) #Scattering #Thermal properties of materials #Topological Materials and Phenomena #Workflow #cond-mat.mtrl-sci
paper · pdf · doi:10.1103/physrevmaterials.2.114010
published as Phys. Rev. Materials 2, 114010 (2018) · 24 pages, 15 figures
openalex created_date 2018/09/07 · arxiv created 2018/11/22 · openalex publication_date 2018/11/29 · arxiv updated 2018/12/05 · openalex updated_date 2026/08/06
Knowing the intrinsic mobility of 2D materials is key to assess their performance in novel electronic devices. First-principles simulations can predict phonon-limited mobilities, but being systemic and accurate is a challenging task. Here, the authors develop fully automated workflows to identify all relevant electron-phonon scattering processes that limit mobility and compute their probability using a recent development in density-functional perturbation theory for gated 2D materials. Then, an exact numerical solution to the Boltzmann transport equation allows to account for the full energy- and momentum-dependency of the scattering processes, leading to the ``turnkey'' calculation of mobilities on demand.