The environmental problems have been arisen and the importance of electronic, optical and thermoelectric applications is being well re-recognized. Orthorhombic structure of perovskite materials ARhO₃ (A = Bi, Lu) have been gaining interest recently due to their unique and tunable electronic and crystal structure. First principle calculations reveal a semiconductor behavior for both materials. Band structure and density of states using TB-mBJ potential, show that our compounds having an indirect band gap for BiRhO₃ and direct one for LuRhO₃. Moreover, the optical spectra are analyzed by dielectric constants, refractive index and absorption of light. BoltzTraP code is executed to investigate the thermoelectric characteristic through Boltzmann transport theory. The maximum figure of merit ZT calculated at 200 K for n-type and p-type BiRhO3 are ~0.95 and ~0.016, respectively, and at 400K for n-type and p-type LuRhO₃ are ~1.09 and ~0.29, respectively. Results suggest that both crystals can be promising candidates for thermoelectric devices.

已经出现了环境问题，并且电子，光学和热电应用的重要性也被重新认识。钙钛矿材料ARhO ₃（A = Bi，Lu）的正交结构由于其独特的可调谐电子和晶体结构而引起了人们的关注。第一原理计算揭示了两种材料的半导体性能。带结构和使用TB-MBJ电位状态的密度，表明具有用于BiRhO间接带隙我们的化合物₃和直接一个用于LuRhO ₃。此外，通过介电常数，折射率和光吸收来分析光谱。通过Boltzmann输运理论执行BoltzTraP代码以研究热电特性。n型和p型BiRhO3在200 K下计算的最大品质因数ZT分别为〜0.95和〜0.016，n型和p型LuRhO ₃在400K下计算的最大品质因数分别为〜1.09和〜0.29 。结果表明，两种晶体都可以成为热电器件的有希望的候选者。