Abstract
Although nitride materials hold great functional promise, ferroelectric photovoltaic nitrides remain relatively rare within the scientific community. In this study, high-throughput calculations have been employed to explore and predict novel stable ternary nitrides characterized by both high photoelectric conversion efficiency and robust ferroelectric polarization. Notable candidates, including Mg2CrN3, Mg2MnN3, MgVN2, ZnVN2, and X2BiN3 (where X represents Mg, Ca, and Sr), are anticipated to exhibit remarkable ferroelectric photovoltaic properties, with a particular emphasis on efficiently harnessing visible light. The incorporation of early 3d transition metals and bismuth (Bi) elements within ternary metal nitrides is highlighted as a key strategy for achieving high ferroelectric photovoltaic efficiency. Furthermore, these ferroelectric nitrides demonstrate relatively high carrier mobilities, which are conducive to facilitating the transport of photogenerated carriers driven by ferroelectricity. This research offers a selection of promising ternary nitride candidates with substantial potential for application in the field of ferroelectric photovoltaics.
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