Theoretical study on the stability, ferroelectricity and photocatalytic properties of CaBiO 3 .

Materials with high ferroelectric polarization strength and sufficient absorption of visible light have unique advantages in photocatalysis. Based on the results of structure search, phonon frequency, and elasticity coefficient calculations, CaBiO 3 has a stable R 3 polar structure. First-principles calculations indicate that R 3-CaBiO 3 is a potentially efficient ferroelectric visible-light photocatalytic material for hydrogen production. CaBiO 3 under slight strain can maintain high ferroelectric polarization strength, strong visible light absorption capacity and small effective mass. CaBiO 3 under tensile strain has potentially ferroelectric photogeneration of hydrogen with a band edge position that crosses the redox potential of water. These results can expand the application of Bi-based materials in photocatalytic hydrogen production.