The effects of different ratios of Fe^2+/3+ and oxygen vacancy doping on the magneto-optical properties and mechanism of SnO₂ have not been fully investigated. Therefore, the electronic structure and magneto-optical properties of SnO₂ doped with different concentrations of Fe and oxygen vacancies were studied through geometry optimization and energy calculation in accordance with the first-principle generalized gradient approximation + U(GGA+U) method of density functional theory. The effects of changes in Fe^2+/3+ and oxygen vacancy concentration on the electronic structure, energy, magnetic exchange mode, and optical absorption properties of SnO₂ materials were explored. Calculation results showed that doping with different concentrations of Fe^2+/3+ and oxygen vacancies made the stability and magnetic moment of the doping system vary. The comparison of several doping systems with the same high magnetic moment showed that the Sn₂₂[Fe³⁺]₂O₄₆ system demonstrates the best stability and magnetic value. Doping with different concentrations of Fe^2+/3+ and oxygen vacancies exerted varying effects on the energy band structure and optical properties of the doped system. The static dielectric constant of all doping systems increased, and the absorption band edge was red-shifted, which helped improve the photocatalytic activity of SnO₂.

尚未充分研究不同比例的Fe ^{2 + / 3 +}和氧空位掺杂对SnO ₂磁光性能和机理的影响。因此，根据第一性原理广义梯度近似+ U（GGA + U）法，通过几何优化和能量计算，研究了不同浓度的Fe和氧空位掺杂的SnO ₂的电子结构和磁光性能。功能理论。Fe ^{2 + / 3 +}和氧空位浓度的变化对SnO ₂的电子结构，能量，磁交换模式和光吸收性能的影响探索了材料。计算结果表明，掺杂不同浓度的Fe ^{2 + / 3 +}和氧空位会使掺杂体系的稳定性和磁矩发生变化。几种具有相同高磁矩的掺杂体系的比较表明，Sn ₂₂ [Fe ³⁺ ] ₂ O ₄₆体系表现出最佳的稳定性和磁值。掺杂不同浓度的Fe ^{2 + / 3 +}和氧空位对掺杂体系的能带结构和光学性能产生不同的影响。所有掺杂体系的静态介电常数均增加，吸收带边缘发生红移，这有助于提高SnO的光催化活性。₂。