Effect of carbon doping on electromechanical response of boron nitride nanosheets

Abstract

The electromechanical response of hexagonal-boron nitride nanosheets (h-BNSs) was studied via molecular dynamics simulations (MDS) with a three-body Tersoff potential force field using a charge-dipole (C-D) potential model. Carbon (C)-doped h-BNSs with triangular, trapezoidal and circular pores were considered. The elastic and piezoelectric coefficients of h-BNSs under tension and shear loading conditions were determined. The induced polarization in h-BNSs was found to depend on the local arrangement of C atoms around B and N atoms, and the polarization increases if C atoms are surrounded by N atoms. This is attributed to the generation of higher dipole moments due to C-N bonds compared with C-B bonds. At ∼5.5% C-doping concentration, the axial piezoelectric coefficient of doped h-BNSs with triangular and trapezoidal pores increased by 18.5% and 3.5%, respectively, while it reduced by 22.5% in the case of circular pores compared to pristine h-BNS. The shear piezoelectric coefficient of C-doped h-BNSs with triangular and trapezoidal pores increased by 20.5% and 1%, respectively, while it reduced by 7% in case of circular pores. Young's moduli of C-doped h-BNSs with triangular, trapezoidal and circular pores increased by 9%, 7.5% and 5.5%, respectively, due to the C-C bonds being stronger than all other bonds. The respective improvements in shear moduli are 8.5%, 5% and 5%. The elastic and piezoelectric properties of armchair h-BNSs were found to be higher than zigzag h-BNSs. The results also reveal that the piezoelectric coefficient increases as doping increases; it reaches its maximum value around 0.41 C m-2 at 12.6% C-doping concentration and then starts decreasing. The present work shows that we can engineer the electromechanical response of h-BNSs via novel pathways such as different types and size of pores as well as C-doping concentration to suit a particular nanoelectromechanical systems (NEMS) application. © 2020 IOP Publishing Ltd.