Theoretical impurity-limited carrier mobility of monolayer black phosphorus

Abstract

Monolayer black phosphorus (MBP) is a strong candidate for applications in emerging electronic devices. In this work, we report theoretical calculations of impurity limited carrier mobility of MBP using a state-of-the-art first principles quantum transport method where density functional theory is carried out within nonequilibrium Green's function formalism and multiple impurity scattering is calculated by coherent potential approximation. We predict mobilities of both hole and electron carriers due to carbon (C) and sulfur (S) impurity atoms. For impurities concentrations ranging from 0.6% to very high 2.0%, the mobilities drop from several hundreds (in cm2/Vs) to less than 100 in the armchair direction (AC) and show less variation in the zigzag (ZZ) one. The mobilities at smaller impurity concentration range are consistent with the various experimentally reported values. For the entire range, hole mobility is slightly larger than electron mobility in the AC direction and an order of magnitude smaller in the ZZ direction.