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submitted on 05.09.2019 and posted on 06.09.2019by Shuai Zhao, Chunfeng Lan, Huanhuan Li, Chu Zhang, Tingli Ma
Layered perovskites have attracted considerable attention in optoelectronic applications due to their excellent electronic properties and stability. In this work, the quasi-2D aurivillius halide perovskites are investigated using density functional theory. The single-layer aurivillius perovskite Ba2PbI6 is predicted to have a direct bandgap of 1.89 eV, which is close to that of the Ruddlesden–Popper perovskite Cs2PbI4. The electronic structures near the Fermi level are mainly governed by the [PbX6] octahedra, which leads to similar electronic properties to that of Cs2PbI4. Decomposition energies reveal that these aurivillius perovskites exhibit thermal instability. Increasing the number of [PbX6] octahedra layer can enhance the stability and reduce the bandgap. Bi- and In-based aurivillius perovskites are also calculated to evaluate the Pb-free alternatives. These calculations can serve as a theoretical support in exploring novel layered perovskites.