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.