Abstract
Ferroelectric oxides with large bandgaps have restricted applications in photovoltaic and photocatalytic fields. Based on recent experiments with the ferroelectric compound, LiSbO(3), the stability and optoelectronic properties of a new ferroelectric compound, namely Li(2)SbBiO(6), are investigated in this study. The calculated results demonstrate that Li(2)SbBiO(6) satisfies the stability conditions of the elastic coefficients and phonon dynamics. Li(2)SbBiO(6) maintains the ferroelectric polarization strength of LiSbO(3) and significantly reduces the bandgap, and thus has been explored for applications in photovoltaic and photocatalytic fields. Li(2)SbBiO(6) is a new potential ferroelectric oxide for harvesting visible light owing to its suitable bandgap and a large hole-electron effective mass ratio.