Tuning ferroelectric photovoltaic performance in 3-CuNbO through compressive strain engineering: a first-principles study.

Most ferroelectric oxides exhibit relatively wide bandgaps, which pose limitations on their suitability for photovoltaics application. CuNbO possesses potential ferroelectric properties with an 3 polar structure that facilitate the separation of charge carriers under illumination, promoting the generation of photovoltaic effects. The optical and ferroelectric properties of 3-CuNbO, as well as the effect of strain on the properties are investigated by first-principles calculation in this paper.

Theoretical study on the ferroelectric and light absorption properties of LiSbBiO 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, the stability and optoelectronic properties of a new ferroelectric compound, namely LiSbBiO, are investigated in this study. The calculated results demonstrate that LiSbBiO satisfies the stability conditions of the elastic coefficients and phonon dynamics.