Band alignment at the SrTaO2N/H2O interface varying lattice constants from first principles calculations.

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

Foz do Iguazu

Congreso; XX B-MRS Meeting; 2022

Brazilian Materials Research Society

The photoelectrochemical dissociation of water has attracted enormous interest in the hydrogen production industry in the last two decades. In this work we study the alignment of the valence and conduction bands of the SrTaO2N / H2O interface, which is crucial for the dissociation of the water molecule. The calculations were performed using first-principles methods, with the Becke-Johnson potential for gap calculations. We obtain comparable results to experimental data. For both polar (001) and non-polar (110) types of interfaces, the band alignment dependence with slightly varying lattice constants for SrTaO2N was analyzed.