Modeling the Optical Properties of Manganese Bismuth Co-Doped Perovskites
Damiano Ricciarelli a
a Department of Chemistry, Biology and Biotechnology, University of Perugia, Italy., Via dell' Elce di Sotto, 8, Perugia, Italy
Online Conference
Proceedings of Internet Conference on Theory and Computation of Halide Perovskites (ComPer)
Online, Spain, 2020 September 8th - 9th
Organizers: Giacomo Giorgi and Linn Leppert
Poster, Damiano Ricciarelli, 032
Publication date: 4th September 2020

Manganese/Bismuth co-doped CsPbCl3 perovskites (PV) exhibit enhanced photo-luminescence in different regions of the UV-VIS spectrum[1] 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,[2] while Mn presents the atomic 4T1->6A1 emission.[3] 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]

The aim of the poster is to tell something about the fascinating electronic structure of these materials, the understanding of whom represents still an open issue!

The author acknowledge support from the Ministero Istruzione dell’Università e della Ricerca (MIUR) and the
University of Perugia through the program “Dipartimenti di Eccellenza 2018-2022” (Grant AMIS) and from the European 531 Union’s Horizon 2020 research and innovation programme under Grant Agreement 764047 of the Espresso project.

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