Ab initio investigation of structural and electronic properties of BaTiO3/Si heterostructure

Abstract

In the present study, by means of ab initio calculations the bulk silicon, silicon film, and interface of silicon and ferroelectric perovskites, i.e., Si/BaTiO3 superlattice, were investigated. We demonstrate the density of states spectra for both heterostructure components in the bulk and thin film geometries, and for the heterointerface itself. Finally, an impact of ferroelectric polarization onto the heterostructure electronic states is analyzed.