Manganese/Bismuth co-doped CsPbCl 3 perovskites (PV) exhibit enhanced photo-luminescence in different regions of the UV-VIS spectrum  with interesting optoelectronic properties suitable for new generation LED devices. Bismuth is speculated to place trap states in the PV band gap with subsequent PL emission, while Mn presents the atomic 4 T 1-> 6 A 1 emission. We attempted to model the optical properties of Mn/Bi co-doped perovskites by means of HSE06-SOC periodic DFT calculations, a work recently published on J Phys. Chem. Lett., 2020, 11.14, 5482-5489.
4 Sep 2020
Proceedings of Internet Conference on Theory and Computation of Halide Perovskites (ComPer)