The direct bandgap nature of semiconductors is crucial for a wide range of optoelectronic devices and energy applications. These materials are mainly concentrated in hybrid organic–inorganic halide perovskites, III–V semiconductors, and monolayer transition metal dichalcogenides. Here, we report an AA′3B2B′2O12-type direct bandgap semiconductor CaCu3Fe2Ta2O12 using spin-polarized density functional theory calculations. The formation energy indicates that this material is thermodynamically preferred under a high-temperature and high-pressure synthetic route, similar to the analog CaCu3Fe2Nb2O12. Effective ferrimagnetic interaction occurs through the antiferromagnetic coupling between the A-site Cu and B-site Fe. More importantly, CaCu3Fe2Ta2O12 exhibits semiconducting behavior with a direct bandgap in the visible range, suggesting that AA′3B2B′2O12-type quadruple perovskites are potential candidate materials in photovoltaics as well as in optoelectronic devices.The direct bandgap nature of semiconductors is crucial for a wide range of optoelectronic devices and energy applications. These materials are mainly concentrated in hybrid organic–inorganic halide perovskites, III–V semiconductors, and monolayer transition metal dichalcogenides. Here, we report an AA′3B2B′2O12-type direct bandgap semiconductor CaCu3Fe2Ta2O12 using spin-polarized density functional theory calculations. The formation energy indicates that this material is thermodynamically preferred under a high-temperature and high-pressure synthetic route, similar to the analog CaCu3Fe2Nb2O12. Effective ferrimagnetic interaction occurs through the antiferromagnetic coupling between the A-site Cu and B-site Fe. More importantly, CaCu3Fe2Ta2O12 exhibits semiconducting behavior with a direct bandgap in the visible range, suggesting that AA′3B2B′2O12-type quadruple perovskites are potential candidate materials in photovoltaics as well as in optoelectronic devices.

中文翻译：

---

具有直接带隙的亚铁磁半导体

半导体的直接带隙性质对于广泛的光电器件和能源应用至关重要。这些材料主要集中在混合有机-无机卤化物钙钛矿、III-V 族半导体和单层过渡金属二硫属化物中。在这里，我们使用自旋极化密度泛函理论计算报告了 AA'3B2B'2O12 型直接带隙半导体 CaCu3Fe2Ta2O12。形成能表明这种材料在高温高压合成路线下在热力学上是优选的，类似于模拟 CaCu3Fe2Nb2O12。有效的亚铁磁相互作用通过 A 位 Cu 和 B 位 Fe 之间的反铁磁耦合发生。更重要的是，CaCu3Fe2Ta2O12 表现出在可见光范围内具有直接带隙的半导体行为，表明 AA'3B2B'2O12 型四重钙钛矿是光伏和光电器件的潜在候选材料。半导体的直接带隙性质对于广泛的光电器件和能源应用至关重要。这些材料主要集中在混合有机-无机卤化物钙钛矿、III-V 族半导体和单层过渡金属二硫属化物中。在这里，我们使用自旋极化密度泛函理论计算报告了 AA'3B2B'2O12 型直接带隙半导体 CaCu3Fe2Ta2O12。形成能表明这种材料在高温高压合成路线下在热力学上是优选的，类似于模拟 CaCu3Fe2Nb2O12。有效的亚铁磁相互作用通过 A 位 Cu 和 B 位 Fe 之间的反铁磁耦合发生。更重要的是，CaCu3Fe2Ta2O12 表现出在可见光范围内具有直接带隙的半导体行为，表明 AA'3B2B'2O12 型四重钙钛矿是光伏和光电器件中的潜在候选材料。