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Unveiling the Mechanism of Rare Earth Doping to Optimize the Optical Performance of CsPbBr3 Perovskite

Abstract

Rare-earth (RE) doping is one of the valid approaches to optimized the optical performance of CsPbBr3 perovskite. However, the underlying mechanism and the role of RE_4f electrons are still unknown, which are full of significance for the development of advanced RE-doped perovskite materials. Considering these, a series of CsPbBr3:RE (RE = Ce, Pr, Nd, Sm, Eu, Gd, Tb, Dy, Ho, Er, Tm, Yb) compounds are studied by applying first-principles calculations. Based on the analysis of phase stability diagram, we find that RE doping in CsPbBr3 bulk leads to form REPb defect. Meanwhile, the two types of electric-dipole allowed transition are figured out by exploring the electronic structure. We also demonstrate that the doped systems retain the defect tolerance nature of host and the RE_4f electrons enrich the band-edge states, which are the main origins for luminescence enhancement. Our current contribution not only presents physical insight into understanding of RE_4f role in luminescence, but also provides a guideline for designing the targeted RE-doped perovskites.

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Article information


Submitted
04 Sep 2020
Accepted
10 Oct 2020
First published
12 Oct 2020

Inorg. Chem. Front., 2020, Accepted Manuscript
Article type
Research Article

Unveiling the Mechanism of Rare Earth Doping to Optimize the Optical Performance of CsPbBr3 Perovskite

L. He, J. Meng, J. Feng, X. Liu and H. Zhang, Inorg. Chem. Front., 2020, Accepted Manuscript , DOI: 10.1039/D0QI01077D

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