Towards enhancing two-dimensional electron gas quantum confinement effects in perovskite oxide heterostructures

We explore the possibility of achieving highly confined two-dimensional electron gas (2DEG) within one single atomic layer through a comprehensive comparison study on three prototypical perovskite heterostructures, LaAlO3/ATiO(3) (A = Ca, Sr, and Ba), using first-principles electronic structure calculations. We predict that the heterostructure LaAlO3/BaTiO3 has a highly confined 2DEG within a single atomic layer of the substrate BaTiO3, and exhibits relatively higher interfacial charge carrier density and larger magnetic moments than the well-known LaAlO3/SrTiO3 system. The long Ti-O bond length in the ab-plane of the LaAlO3/BaTiO3 heterostructure is responsible for the superior charge confinement. We propose BaTiO3 as an exceptional substrate material for 2DEG systems with potentially superior properties. (C) 2015 AIP Publishing LLC.