Sb-substituted BaSnO₃ (BSO) perovskite microstructures were synthesized by a polymerization complex method with Sb concentrations of 0, 1, 5, and 10 mM. The electronic band structures of pure BSO and Sb-substituted BSO were theoretically verified by density functional theory. The findings indicated that the conduction band property was primarily attributed to the Sb-5s and Sn-5s orbitals. The Sb⁵⁺ donor and the subsequent oxygen vacancy enhanced electronic conduction. A high Seebeck coefficient of 58.9 μV/K and power factor of 2.1 μWm⁻¹K⁻² were achieved for the 10 mM Sb-substituted BSO at 820 K. The semiconductor to metallic transition was observed at 700 K owing to the charge compensation between Sb⁵⁺ and Sn⁴⁺ ions. The structural defects and grain boundaries contributed to a low thermal conductivity in the samples. The 10 mM Sb-substituted BSO sample exhibit the dimensionless figure of merit of 0.28 × 10⁻² at 820 K.

通过聚合络合物方法合成了Sb取代的BaSnO ₃（BSO）钙钛矿微结构，Sb的浓度为0、1、5和10 mM。通过密度泛函理论对纯BSO和Sb取代BSO的电子能带结构进行了理论验证。研究结果表明，导带性质主要归因于Sb-5s和Sn-5s轨道。Sb ⁵⁺供体和随后的氧空位增强了电子传导。10 mM Sb取代的BSO在820 K下实现了较高的塞贝克系数58.9μV/ K和功率因数2.1μWm ^-1 K ^-2。由于在700 K之间的电荷补偿，在700 K下观察到半导体向金属的转变锑⁵⁺和Sn ⁴⁺离子。结构缺陷和晶界导致样品中的低导热率。10 mM Sb取代的BSO样品 在820 K时表现出0.28×10 ^-2的无因次品质因数。