Beyond conventional electronics, the Schottky barrier (the charge-transfer barrier at a metal-insulator interface) is an important parameter for the interfacial charge transfer controlling the device performance, efficiency, and stability across diverse technologies. Semilocal density functional theory often fails to predict the barrier with the necessary accuracy. These exchange-correlation functionals suffer from a self-interaction error that may result in band misalignment. In many transition-metal oxides, the valence-band maximum is dominated by localized $\mathrm{O}\text{−}2p$ orbitals, making it particularly sensitive to this error. The problem can be mitigated using a Hubbard U correction that reduces the self-interaction error for the targeted correlated manifold, thereby improving the resulting band alignment. Using a Materials Project dataset screening workflow, we identify oxides with localized $\mathrm{O}\text{−}2p$ states near the valence-band maximum, select systems where the experimental barrier height is known, and show that applying U to oxygen states brings the Schottky barrier in better agreement with experiment.

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• Electronic structure
• Schottky barriers
• Solid-solid interfaces
• DFT+U
• Density functional calculations