Employing the spin density functional theory calculations we have investigated the electronic and optical properties of multifunctional R3c AFeO₃ (A = Sc or In) compounds in order to understand their potential for photovoltaic applications. Due to a lack of experimental information about these properties, we used a well-documented, isostructural BiFeO₃ compound as a benchmark to be compared with. To approximate the exchange and correlation effects, we employed the local spin density approximation (LSDA) including effective Hubbard U correction (U_eff = 6.0 eV) for the Fe 3d band. Based on this methodology, we found that the ScFeO₃ and InFeO₃ exhibit direct energy band gaps of 3.0 eV and 2.6 eV, respectively, and absorb visible light in the extreme part of the visible solar spectrum. The calculated effective masses (m*) are found to be comparable to those of the commercial conventional semiconductors (m* ≤ 0.5 m₀). Energies of dissociation of the excitons are estimated to be very low (<2.0 meV), well below the energy of thermal excitation (K_BT ~ 26 meV). All of these properties are comparable to those of the BiFeO₃, which is already utilized in photovoltaic applications. Thus, we conclude that the ScFeO₃ and InFeO₃ also have a great potential to be used for the same purpose.

利用自旋密度泛函理论计算，我们研究了多功能 R3c AFeO ₃（A = Sc 或 In）化合物的电子和光学性质，以了解它们在光伏应用中的潜力。由于缺乏关于这些特性的实验信息，我们使用了一种有据可查的同构 BiFeO ₃化合物作为要与之进行比较的基准。为了近似交换和相关效应，我们采用了局部自旋密度近似（LSDA），包括 对 Fe 3d 带的有效哈伯德 U 校正（U _eff = 6.0 eV）。基于这种方法，我们发现 ScFeO ₃和 InFeO ₃分别表现出 3.0 eV 和 2.6 eV 的直接能带隙，并在可见太阳光谱的极端部分吸收可见光。发现计算出的有效质量 (m*) 与商业传统半导体的那些 (m* ≤ 0.5 m ₀ )相当。激子的解离能量被估计为非常低（<2.0兆电子伏），远低于热激发的能量（K_乙T〜26兆电子伏）。所有这些特性都可与已在光伏应用中使用的 BiFeO _{3 的}特性相媲美。因此，我们得出结论，ScFeO ₃和InFeO ₃也具有用于相同目的的巨大潜力。