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.

中文翻译：

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用于太阳能转换应用的具有超纤锌矿结构的铁电氮化物的理论研究

极化结构氮化物半导体因其独特且环保的电子特性而备受瞩目。本研究基于第一性原理计算确定了超级纤锌矿 Mg ₂ XN _{3 (X = Bi、Mo、Nb、Sb、Ta、Tc 和 W) 的稳定性、铁电性和光催化和光伏特性。}计算结果表明，Mg ₂ XN ₃ (X = Sb, Ta, Bi and Nb)的声子频率、弹性系数和铁电分析是稳定的极性氮化物。具有大铁电极化强度的Mg ₂ XN ₃ (X = Sb、Ta和Nb)可以吸收紫外光以促进光催化水分解制氢。镁₂BiN ₃具有理想的能带、高电子迁移率、高吸收系数和大的铁电极化强度，是一种新型的优秀光伏候选材料。