Polar properties of a hexagonally bonded GaN sheet under biaxial compression

Abstract

Using the density functional theory, we study the geometric and electronic structures of a GaN sheet possessing a honeycomb network. The sheet preserves the planar conformation under an equilibrium lattice constant of 3.2 Å, and has a semiconducting electronic structure with an indirect band gap of 2.28 eV. The biaxial compressive strain causes structural buckling, leading to polarization normal to the atomic layer. An external electric field normal to the layer also induces structural buckling with a height proportional to the field strength. The polarity of the buckled GaN sheet is tunable by attaching H atoms on Ga and N atoms.