Strain-dependent doping behavior of WSe2 monolayer: A first-principle calculation

Abstract

Abstract Control and enhancement of doping concentration in two-dimensional (2D) semiconductors is a critical issue. Here, we investigate the strain-dependent behavior of dopant formation energy (E form ) for transition-metal–doped WSe2 monolayer using density functional theory (DFT) calculations. We found that E form tends to reduce under tensile and compressive strain for rhenium (Re) and vanadium (V) dopants, where the change in volume due to substitution is negligible. However, E form is energetically more favorable under tensile strain for niobium (Nb) and tantalum (Ta) dopants, where is significantly larger. This suggests strain engineering can be used to enhance the doping concentration in 2D semiconductors.