p-Type BiVO for Solar O Reduction to HO.

Photoelectrochemical cells (PECs) can directly utilize solar energy to drive chemical reactions to produce fuels and chemicals. Oxide-based photoelectrodes in general exhibit enhanced stability against photocorrosion, which is a critical advantage for building a sustainable PEC. However, most oxide-based semiconductors are n-type, and p-type oxides that can be used as photocathodes are limited.

Atomic and Electronic Structure of the AlO/Al Interface during Oxide Propagation Probed by Ab Initio Grand Canonical Monte Carlo.

Identifying the structure of the AlO/Al interface is important for advancing its performance in a wide range of applications, including microelectronics, corrosion barriers, and superconducting qubits. However, beyond the study of a few select terminations of the interface using computational methods, and top-down, laterally averaged spectroscopic and microscopic analyses, the explicit structure of the interface and the initial stages of propagation of the interface into the metal are largely unresolved. In this study, we utilize ab initio grand canonical Monte Carlo to perform a physically motivated, unbiased exploration of the interfacial composition and configuration space.