Interfaces Between Water and Semiconductors from First Principles

Explore the characterization of pristine and electrified aqueous interfaces with semiconductors and insulators through first principles simulations in this 48-minute conference talk. Learn how to integrate computational and experimental data to obtain molecular-level models for predicting multiple properties of water-semiconductor interfaces. Discover interfacial vibrational and electronic properties with specific focus on disordered carbon electrodes and oxide photoelectrodes, along with their electrochemical properties. Examine recent research on Raman spectra of electrified Si-water interfaces, p-type BiVO4 for solar oxygen reduction, mesoscopic disorder in graphitic carbon through spectroelectrochemistry, and the effects of solvation and temperature on BiVO4 surface energetics for solar water splitting. Understand the impact of atomic structure at BiVO4/TiO2 interfaces on electronic properties and photoanode performance. Gain insights into recent predictions on probing aqueous interfaces with quantum sensors and spin defects. Access comprehensive research findings supported by multiple peer-reviewed publications spanning from 2024 to 2025, covering advanced topics in electrochemistry, materials science, and quantum sensing applications.