Hydrogen photoelectrochemistry: Band alignment at the SrTaO2N/H2O interface using first principles calculations.

BASTIDAS BRICEÑO, R C; FERNANDEZ, V I; ALONSO, R E

Workshop; IX Workshop on Novel Methods for Electronic Structure Calculations; 2021

UNLP-CONICET

Photocatalysis of water splitting has become an active research area and a promising way to capture and store energy from the sun. The main objective is to find materials that can achieve the commercially viable 10% quantum efficiency for hydrogen evolution1 with solar illumination and no bias voltage. Studies show recent advances in the division of water with visible light in oxynitride photocatalysts, for example, SrTaO2N semiconductor. In this work we will study the alignment of the valence and conduction bands of the (001) SrTaO2N / H2O interface, based on the relaxation of the atomic positions in the interface.