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We present a first-principles approach to compute the transport properties of2D materials in an accurate and automated framework. We use density-functionalperturbation theory in the appropriate bidimensional setup with open-boundaryconditions in the third direction. The materials are charged by field effectvia planar counter-charges. In this approach, we obtain electron-phonon matrixelements in which dimensionality and doping effects are inherently accountedfor, without the need for post-processing corrections. This treatmenthighlights some unexpected consequences, such as an increase of electron-phononcoupling with doping in transition-metal dichalcogenides.We use symmetriesextensively and identify pockets of relevant electronic states to minimize thenumber of electron-phonon interactions to compute; the integrodifferentialBoltzmann transport equation is then linearized and solved beyond therelaxation-time approximation. We apply the entire protocol to a set of muchstudied materials with diverse electronic and vibrational band structures:electron-doped MoS2, WS2, WSe2, phosphorene, arsenene, and hole-dopedphosphorene. Among these, hole-doped phosphorene is found to have the highestmobility, with a room temperature value around 600 cm^2/(Vs). Last, we identifythe factors that affect most phonon-limited mobilities, such as the number andthe anisotropy of electron and hole pockets, to provide a broader understandingof the driving forces behind high mobilities in two-dimensional materials.

Mobility of 2D materials from first principles in an accurate and automated framework