Investigation of the Mn dopant-enhanced photoluminescence performance of lead-free Cs2AgInCl6 double perovskite crystals

The lead-free double perovskite Cs2AgInCl6 is a potential candidate for LEDs, the photoluminescence performance of which is reinforced greatly by Mn doping. Here, we analyzed the geometric, electronic and photoluminescence properties of Mn-doped Cs2AgInCl6 by means of first-principle calculations. W...

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Bibliographic Details
Published in:Physical chemistry chemical physics : PCCP 2020, Vol.22 (4), p.1815-1819
Main Authors: Wu, Wentiao, Wei-Yan, Cong, Guan, ChengBo, Sun, Hui, Yin, Ruotong, Gan, Yu, Ying-Bo, Lu
Format: Article
Language:English
Subjects:
Defects
Dopants
Electron transitions
First principles
Lead free
Manganese ions
Perovskites
Photoluminescence
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Summary:The lead-free double perovskite Cs2AgInCl6 is a potential candidate for LEDs, the photoluminescence performance of which is reinforced greatly by Mn doping. Here, we analyzed the geometric, electronic and photoluminescence properties of Mn-doped Cs2AgInCl6 by means of first-principle calculations. We found that in the interior of Cs2AgInCl6, the Mn dopant formed defect complexes by substituting an Ag atom and generating an Ag vacancy (MnAgVAg) owing to the charge balance and the weak distortion of the metal octahedra. The MnAgVAg defect introduced two defect bands in the forbidden gap, which was contributed predominantly by the 3d orbitals of the Mn2+ ions. The electron transition of the Mn2+ ions from the first excited state to the ground state, i.e., from 4T1 to 6A1 states, gives rise to the PL spectrum that is lower than the bandgap. Therefore, we show that the Mn dopant indeed reinforces the PL performance of Cs2AgInCl6 greatly and is beneficial for its use as an LED material.
ISSN:1463-9076
1463-9084
DOI:10.1039/c9cp05236d