Effect of interlayer stacking arrangement on the dielectric properties of hexagonal boron nitride thin films

Abstract

Electrostatic properties of hexagonal boron nitride (hBN) thin films with different stacking arrangements were investigated using density functional theory combined with the effective screening medium method. Our calculations showed that the dielectric properties across layers of hBN thin films are sensitive to both the interlayer stacking arrangement and the number of layers. The polarization of bilayer hBN gradually decreases with increasing lateral displacement from AB stacking, and polarity inversion occurs for particular stacking arrangements. The polarity of bilayer hBN is sensitive to twisting displacement. The polarity monotonically increases with increasing the number of layers in hBN films with rhombohedral stacking arrangement.