Theoretical study on the ferroelectric and light absorption properties of Li 2 SbBiO 6 for harvesting visible light.

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.