Intermediate Bands in Zero-Dimensional Antimony Halide Perovskites

Using density functional theory, the structural and electronic-structure properties of a recently discovered, zero-dimensional antimony halide perovskite are studied. It is found that the herein considered material EtPySbBr₆ exhibits very promising electronic-structure properties: a direct band gap close to the peak of the solar spectrum and effective masses allowing for efficient carrier transport of electrons in particular. These results are rationalized by analysis of the electronic structure, which reveals the formation of intermediate bands due to orbital-hybridization effects of the Sb s-states. This study shows that the formation of intermediate bands can lead to highly favorable electronic-structure properties of zero-dimensional perovskites and discusses the possibility of fabricating lead-free halide perovskites with promising optoelectronic properties by targeted substitution of ions and emergence of intermediate bands. These insights are important when understanding and further enhancing the capabilities of antimony and other promising lead-free compounds.