Precise control of Schottky barrier height in SrTiO3/SrRuO3 heterojunctions using ultrathin interface polar layers

Abstract

Control of Schottky barrier height using a polar interface layer at oxide heterointerfaces offers interesting and promising applications in oxide-based electronics. Using ab initio density functional theory, the Schottky barrier heights are determined in SrRuO3 /SrTiO3(0 0 1) heterojunctions with interfacial polar layers such as (LaO)+, (AlO2)−, etc. The Schottky barriers at these heterointerfaces are found to modulate significantly depending on the charge of the interface layer. Large shifts in Schottky barrier height due to polar layer insertions are explained using a micro-capacitor model. Further, the ionic and electronic contributions to the Schottky barrier height at the SrRuO3/SrTiO3 interface are determined and analyzed vis-à-vis basic assumptions of empirical models based on metal-induced gap states (MIGS) and bond polarization theory. In addition, the interface electronic structure and distribution of interface MIGS in SrRuO3/SrTiO3 heterostructures are determined. Furthermore, the electronic structures for SrO- and RuO2-terminated SrRuO3(0 0 1) and SrO- and TiO2-terminated SrTiO3(0 0 1) surfaces are explored and compared to those for SrRuO3/SrTiO3 heterostructures. The modulations in workfunctions of SrO- and RuO2-terminated SrRuO3(0 0 1) surfaces due to polar (LaO)+ and (AlO2)− surface monolayers are also examined and discussed.