Computational Modeling of Electronic, Valence Band Offset, and Thermoelectric Transport Properties of SrTiO3/LaCrO3 Heterostructures

The emergence of new functionalities in transition metal oxides and their interfaces poses an important challenge. Many recent discoveries regarding the polar/nonpolar interface between perovskite oxides open new avenues for modern applications. SrTiO₃/LaCrO₃ heterostructures are particularly intriguing due to a polar discontinuity along the [001] direction, giving rise to two distinct and controllable interface structures, TiO₂-LaO and SrO-CrO₂, which exhibit new and promising electronic and thermoelectric transport properties. Through a combination of first-principles simulations based on density functional theory and the Boltzmann transport equation, we have calculate and discuss the structural, electronic, valence band offset, and thermoelectric properties of SrTiO₃, LaCrO₃, and SrTiO₃/LaCrO₃ heterostructures. The temperature dependence of the Seebeck coefficient, electrical conductivity, electronic thermal conductivity, and figure of merit is determined. Furthermore, we highlight the effect of the interface between the polar perovskite LaCrO₃ and the nonpolar SrTiO₃(001) on the thermoelectric properties, wherein we observed a change in the metal–semiconductor transport behavior. These results constitute an important advancement in our understanding of the thermoelectric properties at polar/nonpolar perovskite oxide interfaces.