Prediction of strong piezoelectricity in 3R-MoS2 multilayer structures

( )We present the first calculation of piezoelectric constants of 3R-MoS2 which is one of three known polytypes of MoS2. We demonstrate that the 3R-MoS2 structure with 5 layers has the highest reported piezoelectric constant of all MoS2 multilayer structures. The maximum piezoelectric constant is approximately 13% above the monolayer value. Also 3R-MoS2 structures with 4 and 6 layers have a larger piezoelectric coefficient compared to monolayer MoS2. Results are obtained using the molecular dynamics computational package LAMMPS subject to room temperature simulations. Our results indicate strong potential for multilayer 3R-MoS2 structures in na-nosensor and nanogenerator applications.