Theoretical study on ferroelectric nitrides with super-wurtzite structures for solar energy conversion applications.

Polarized structured nitride semiconductors are attractive due to their unique and environment-friendly electronic properties. The stability, ferroelectricity and photocatalytic and photovoltaic properties of super-wurtzite Mg2XN3 (X = Bi, Mo, Nb, Sb, Ta, Tc and W) were determined based on first principles calculations in this study. The calculated results indicate that Mg2XN3 (X = Sb, Ta, Bi and Nb) are stable polar nitrides by phonon frequencies, elastic coefficients and ferroelectric analysis. Mg2XN3 (X = Sb, Ta and Nb) with large ferroelectric polarization strength could absorb ultraviolet light to promote photocatalytic water splitting for hydrogen production. Mg2BiN3 is a new excellent photovoltaic candidate due to its ideal energy band, high electron mobility, high absorption coefficient and large ferroelectric polarization strength.

Tuning ferroelectric photovoltaic performance in R3c-CuNbO3 through compressive strain engineering: a first-principles study.

Most ferroelectric oxides exhibit relatively wide bandgaps, which pose limitations on their suitability for photovoltaics application. CuNbO3 possesses potential ferroelectric properties with an R3c polar structure that facilitate the separation of charge carriers under illumination, promoting the generation of photovoltaic effects. The optical and ferroelectric properties of R3c-CuNbO3, as well as the effect of strain on the properties are investigated by first-principles calculation in this paper. The calculated results indicate that R3c-CuNbO3 possesses a moderate band gap to absorb visible light. The interaction of Cu-O and Nb-O bonds is considered to have a crucial role in the photovoltaic properties of CuNbO3, contributing to the efficient absorption of visible light. The bandgap of CuNbO3 becomes smaller and the density of states near the conduction and valence bands becomes relatively uniform in distribution under compressive conditions, which improves the photoelectric conversion efficiency to 29.9% under conditions of bulk absorption saturation. The ferroelectric properties of CuNbO3 are driven by the Nb-O bond interactions, which are not significantly weakened by the compressive strain. CuNbO3 is expected to be an excellent ferroelectric photovoltaic material by modulation of compressive strain due to the stronger visible light absorption and excellent ferroelectric behavior.

Theoretical study on the stability, ferroelectricity and photocatalytic properties of CaBiO3.

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, CaBiO3 has a stable R3 polar structure. First-principles calculations indicate that R3-CaBiO3 is a potentially efficient ferroelectric visible-light photocatalytic material for hydrogen production. CaBiO3 under slight strain can maintain high ferroelectric polarization strength, strong visible light absorption capacity and small effective mass. CaBiO3 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.