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Why Fe doping kills photoluminescence in CsPbCl3 but not in CsPbBr3: Role of midgap Fe 3d states and electron-phonon coupling

  • Arpan Das
  • Saptarshi Chakraborty
  • Ranjani Viswanatha
  • Shobhana Narasimhan
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Abstract

Understanding the impact of transition-metal doping on the optoelectronic properties of halide perovskite nanocrystals is essential for their rational design in photonic applications. We establish the microscopic origin of photoluminescence (PL) quenching in Fe-doped CsPbCl3 using spin-polarized density functional theory calculations. The emergence of Fe 3d midgap states creates efficient electron-trapping centres that drive nonradiative recombination, accounting for the reduced PL intensity. Extending this analysis to Fe-doped CsPbX3 (X = Cl, Br), we show experimentally that although PL intensity is suppressed in both systems relative to their pristine counterparts, their high-doping behaviour diverges: CsPbCl3 becomes completely non-emissive, whereas CsPbBr3 retains a finite, saturated PL intensity. Despite this contrast, electronic structure calculations reveal nearly identical midgap states in both materials, indicating that electronic effects alone cannot explain the distinct PL responses. Phonon calculations likewise fail to capture this difference. In contrast, electron-phonon coupling calculations based on the deformation potential approach reveal significantly stronger coupling in Fe-doped CsPbCl3, enabling efficient dissipation of electronic excitation energy into lattice vibrations and leading to complete PL quenching. These results identify electron-phonon coupling as the key factor governing halide-dependent PL quenching and provide a unified microscopic framework for dopant-induced nonradiative processes in halide perovskites.

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Cite

BibTeXRIS
BibTeX
@misc{das2026doping,
  title = {{Why Fe doping kills photoluminescence in CsPbCl$_3$ but not in CsPbBr$_3$: Role of midgap Fe 3$d$ states and electron-phonon coupling}},
  author = {Arpan Das and Saptarshi Chakraborty and Ranjani Viswanatha and Shobhana Narasimhan},
  howpublished = {arXiv},
  year = {2026},
  month = oct,
  doi = {10.48550/arxiv.2606.04714},
  eprint = {2606.04714},
  archivePrefix = {arXiv},
  url = {https://arxiv.org/abs/2606.04714},
}
RIS
TY  - UNPB
TI  - Why Fe doping kills photoluminescence in CsPbCl_3 but not in CsPbBr_3: Role of midgap Fe 3d states and electron-phonon coupling
AU  - Arpan Das
AU  - Saptarshi Chakraborty
AU  - Ranjani Viswanatha
AU  - Shobhana Narasimhan
PY  - 2026
DA  - 2026/10/24
PB  - arXiv
DO  - 10.48550/arxiv.2606.04714
UR  - https://arxiv.org/abs/2606.04714
AB  - Understanding the impact of transition-metal doping on the optoelectronic properties of halide perovskite nanocrystals is essential for their rational design in photonic applications. We establish the microscopic origin of photoluminescence (PL) quenching in Fe-doped CsPbCl_3 using spin-polarized density functional theory calculations. The emergence of Fe 3d midgap states creates efficient electron-trapping centres that drive nonradiative recombination, accounting for the reduced PL intensity. Extending this analysis to Fe-doped CsPbX_3 (X = Cl, Br), we show experimentally that although PL intensity is suppressed in both systems relative to their pristine counterparts, their high-doping behaviour diverges: CsPbCl_3 becomes completely non-emissive, whereas CsPbBr_3 retains a finite, saturated PL intensity. Despite this contrast, electronic structure calculations reveal nearly identical midgap states in both materials, indicating that electronic effects alone cannot explain the distinct PL responses. Phonon calculations likewise fail to capture this difference. In contrast, electron-phonon coupling calculations based on the deformation potential approach reveal significantly stronger coupling in Fe-doped CsPbCl_3, enabling efficient dissipation of electronic excitation energy into lattice vibrations and leading to complete PL quenching. These results identify electron-phonon coupling as the key factor governing halide-dependent PL quenching and provide a unified microscopic framework for dopant-induced nonradiative processes in halide perovskites.
ER  -