Polarization properties of(11¯00)and(112¯0)SiC surfaces from first principles

Abstract

We report on first-principles density functional calculations of nonpolar low-index surfaces of hexagonal silicon carbide. We provide an accurate analysis of the macroscopic bulk spontaneous polarization as a function of the hexagonality of the compound, and we describe in detail the electronic and structural properties of the relaxed surfaces. We revise the methodology to achieve a detailed description of the surface polarization effects. Our results on low-index surfaces reveal a strong in-plane polar contribution, opposing the spontaneous polarization field present in hexagonal polytypes. This in-plane surface polarization component has not been considered before, although it is of significant impact in adsorption experiments, affecting functionalization and growth processes, as well as the electronic properties of confined, low-dimensional systems.