Strain-dependent doping behavior of WSe<sub>2</sub> monolayer: A first-principle calculation
Sayantika Chowdhury, P. Venkateswaran, Divya Somvanshi
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 WSe 2 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.