Phonon-limited transport in two-dimensional materials: A unified approach for ab initio mobility and current calculations

Transition-metal dichalcogenides (TMDCs) are promising building blocks for future electronic circuits, but their performance is often hindered by poorly understood electron-phonon interactions. This study leverages a fresh ab initio approach, combining density-functional theory with the linearized Boltzmann transport equation (LBTE) and nonequilibrium Green's functions (NEGF), to explore phonon-limited transport in TMDCs. The authors find that LBTE and NEGF return very similar mobility values despite the different approximations upon which they rely, thus paving the way for comprehensive device simulations that include electron-phonon scattering.