It is now possible to determine the scattering rates of intrinsic processes in bulk materials from first-principles, using third-order density-functional perturbation theory to calculate the matrix elements for electron-phonon and phonon-phonon interactions. In turn, these can be used to solve Boltzmann's transport equations to predict electrical or thermal conductivities as a function of temperature or doping, displaying very good accuracy when compared to controlled experiments. These capabilities are ever more relevant given the large portfolio of prospective monolayers that could be exfoliated from known inorganic materials [1]. I will outline here the computational framework to predict transport properties, and highlight the core findings, driven by the reduced dimensionality: the emergence of hydrodynamic transport for the phonon gas [2], and the relevance of intervalley scattering in electrical transport [3]. Work done in collaboration with Andrea Cepellotti (UC Berkeley), Michele Simoncelli (EPFL), Thibault Sohier (EPFL), Davide Campi (EPFL), Marco Gibertini (U. of Geneva), and Francesco Mauri (Sapienza University).<br/><br/><br/>

Electronic and thermal transport in two-dimensional materials from first-principles

2019 Spring National Meeting

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