High mobility 2D semiconductors: A computational search via the ab initio Boltzmann transport equation

Higher integration density of transistor on chip requires the reduction of their channel lengths. However, short-channel effect prevents transistor channel from being shrunk down to the scale of a few nanometers. Two-dimensional materials offer a potential avenue to overcome this bottleneck. This materials family possesses dangling-bond-free surfaces and can be used as transistor channels down to the sub-nanometer scale in their monolayer limit. However, most known 2D semiconductors exhibit low carrier mobility, as a result of their high density of states at band edges. In this work, we establish a high-throughput computing strategy to search for 2D semiconductors with high carrier mobility. Starting from available 2D materials database, we identify promising high-mobility materials by evaluating the conductivity effective mass and by solving the ab initio Boltzmann transport equation.