Analyzing Full Band Transport in 2D TMDs Using the Monte Carlo Method

Abstract

Theoretical efforts to study transport properties in 2D are either limited to a simplified analytical description with limited applicability beyond the low-field regime or a numerically intensive full-band approach that is prone to discretization errors. In this paper, we describe a first-principles full-band Monte-Carlo method that utilizes full scattering matrix-elements while retaining the benefits of the analytical approach. We apply this method to the study of field-dependent electron transport in monolayer WS2. To show the limits of applicability, we compare our approach to a simplified effective mass method. For the effective mass method, we extract inter- and intra-valley deformation potentials to match closely the scattering rates of the full-band approach.