Theoretical study on the ferroelectric and light absorption properties of Li2SbBiO6 for harvesting visible light

Abstract

Ferroelectric oxides with large bandgaps have restricted applications in photovoltaic and photocatalytic fields. Based on recent experiments with the ferroelectric compound, LiSbO₃, the stability and optoelectronic properties of a new ferroelectric compound, namely Li₂SbBiO₆, are investigated in this study. The calculated results demonstrate that Li₂SbBiO₆ satisfies the stability conditions of the elastic coefficients and phonon dynamics. Li₂SbBiO₆ maintains the ferroelectric polarization strength of LiSbO₃ and significantly reduces the bandgap, and thus has been explored for applications in photovoltaic and photocatalytic fields. Li₂SbBiO₆ is a new potential ferroelectric oxide for harvesting visible light owing to its suitable bandgap and a large hole–electron effective mass ratio.