Journal
PHYSICAL REVIEW B
Volume 105, Issue 19, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.105.195137
Keywords
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Funding
- National Key Research and Development Program of China [2018YFA0306600]
- Anhui Initiative in Quantum Information Technologies [AHY050000]
- National Natural Science Foundation of China [11974338, 52161135110]
- China-Poland Intergovernmental Science and Technology Cooperation Program [2020 [15] /10]
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This study reveals the mechanisms of photoluminescence in doped lead-free halide perovskites through theoretical calculations, showing that the main photoluminescence can be attributed to highly localized self-trapped excitons. The research may inspire further understanding of the photoluminescence mechanisms in other materials.
Doped lead-free halide perovskites have been widely reported for impressive photoluminescence properties. Herein we study the mechanisms of photoluminescence in Se4+-, Te4+-, Sb3+-, and Bi3+-doped Cs2ZrCl6 and also in this undoped host via first-principles calculations with hybrid density functionals. The results show that the main photoluminescence in the host, as well as isovalent and aliovalent dopants, can be attributed to highly localized self-trapped excitons composed of an electron on Zr and a V-k center (molecular-like Cl-2(-)), MCl6 (M = Se4+, Te4+), and MCl5 (M = Bi3+, Sb3+) complexes, respectively. The systematic underestimation of the emission energies is discussed and is attributed to the over-relaxation of the excited-state geometric structures. Our results illustrate the photoluminescence processes and excited-state dynamics in host and aliovalent dopant of Cs2ZrCl6, which may inspire further revelations of the mechanisms of photoluminescence of other materials in the tetravalent halide perovskite family.
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