Ab Initio Study of the Dielectric and Electronic Properties of Multilayer GaS Films

J Phys Chem Lett. 2015 Mar 19;6(6):1059-64. doi: 10.1021/acs.jpclett.5b00139. Epub 2015 Mar 11.

Abstract

The dielectric properties of multilayer GaS films have been investigated using a Berry phase method and a density functional perturbation theory approach. A linear relationship has been observed between the number of GaS layers and slab polarizability, which can be easily converged at a small supercell size and has a weak correlation with different stacking orders. Moreover, the intercoupling effect of the stacking pattern and applied vertical field on the electronic properties of GaS bilayers has been discussed. The band gaps of different stacking orders show various downward trends with the increasing field, which is interpreted as giant Stark effect. Our study demonstrates that the slab polarizability as the substitution of conventional dielectric constant can act as an independent and reliable parameter to elucidate the dielectric properties of low-dimensional systems and that the applied electric field is an effective method to modulate the electric properties of nanostructures.

Keywords: Berry phase; DFPT; GSE; GaS layers; dielectric properties; slab polarizability; stacking orders.