Proceedings of MATSUS Spring 2024 Conference (MATSUS24)
DOI: https://doi.org/10.29363/nanoge.matsus.2024.148
Publication date: 18th December 2023
Recently, inorganic anti-perovskites with the formula X3AN (X = Ba, Sr, Ca, Mg; A = As, Sb) have been reported to exhibit excellent optoelectronic properties like small carrier effective masses, suitable direct bandgaps, high optical absorption coefficients as well as allowed optical transitions at band edges. These properties can be tuned depending on the X and A site. Extending the composition to quaternary anti-perovskites (X6AA′N2) enables the synthetic possibilities for new materials.[1,2]
Herein we report on the ammonothermal synthesis of EA5Pn2(NH)2. The three newly synthesized compounds Ca5AsSb(NH)2, Ca5AsBi(NH)2 and Sr5AsBi(NH)2 crystallize in the tetragonal space group P4/mmm. Their crystal structure was solved and refined by scXRD. Raman spectroscopy was used to further determine structural elements and verify the presence of imide-groups. Further investigations were carried out using powder X-ray diffraction, UV/Vis-spectroscopy, and density functional theory calculations.
The materials exhibit direct bandgaps in the range between 1.90 eV and 1.14 eV. By composition variation of the A-site elements as well as the X-site elements, the effective band gaps can be tuned. Hybrid density functional theory calculations verify the direct nature of the band gap, indicating large band dispersions through the enhanced covalency of the pnictides, benefiting the carrier transport. In summary, these new Imide-anti-perovskite materials exhibit interesting properties as efficient light harvesting materials for single junction solar cells.
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