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• W4381743065 abstract "The transition metal-doped CsPbX3 family is regarded as promising materials to be applied in optoelectronic devices. However, the understanding of the underlying luminescence mechanism is still limited. In our study, the mechanism of dual emission for Fe-doped CsPbCl3 is determined from the first-principles methods. Fe doping can cause lattice compression and octahedral deformation and importantly improve the stability of CsPbCl3 well. The spin-included band structure calculation shows that the Fe concentration mainly modulates the energy level position of eg↓ (Fe 3d spin-down state). The eg↓ location in the band gap and near the conduction band minimum can induce efficient energy transfer from the conduction band minimum to the eg↓ state, which leads to the electronic transition eg↓ → t2g↓ of the Fe ion further. The experimental dual emission is confirmed by the calculated band gaps between band edges and between eg↓ and t2g↓ states (Fe 3d spin-down state). According to the analysis of density of states, the eg↓ and t2g↓ states are broad in the larger octahedral deformation, which suggests the experimental broadband emission of the Fe ion. The optical absorption of CsPbCl3 is improved and blue-shifted upon Fe doping, also in agreement with experiments. Our findings provide the understanding for designing high-performance doped perovskite optoelectronic devices." @default.
• W4381743065 created "2023-06-24" @default.
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• W4381743065 date "2023-06-22" @default.
• W4381743065 modified "2023-10-16" @default.
• W4381743065 title "Insights into the Impact of Fe-Doped CsPbCl₃ Perovskites on Stability and Luminescence: A First-Principles Investigation" @default.
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• W4381743065 doi "https://doi.org/10.1021/acs.jpcc.3c02846" @default.
• W4381743065 hasPublicationYear "2023" @default.
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