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<p>This study investigates the experimental and theoretical properties of MgAl<sub>2</sub>O<sub>4</sub>:Mn<sup>4+</sup> phosphors synthesized via solution combustion synthesis (SCS). Phase formation was confirmed by XRD analysis with Rietveld fitting, revealing a crystallite size range of 38–46&#xa0;nm. The HOMO-LUMO energy gap, calculated using DFT with the CAM-B3LYP method, found to be 0.41349 a.u. Crystal structure analysis, supported by Hirshfeld surface and fingerprint plots, elucidated intermolecular interactions, while void space studied using Crystal Explorer software reported void volumes of 30.25, 51.26, and 83.07 Å<sup>3</sup> at iso values of 0.020, 0.030, and 0.050 au, respectively. Three-dimensional electron density mapping via G-Fourier transform (GFT) mapped Mg, Al, and O distributions in the unit cell. FTIR spectra, analyzed experimentally and theoretically with DFT/CAM-B3LYP/6-31G, showed satisfactory agreement, with optimized bond lengths (e.g., 1.886–1.997Å) and angles (e.g., 66.12°–132.03°). Photoluminescence studies identified emission peaks at 620&#xa0;nm and 659&#xa0;nm, corresponding to <sup>4</sup>Eg→<sup>4</sup>A<sub>2</sub> spin-forbidden transitions. The crystal field parameter D<sub>q</sub> was 2211&#xa0;cm<sup>-1</sup>, and the Racah parameter B was 5&#xa0;cm<sup>-1</sup>. These findings highlight the phosphor’s promise for white light-emitting diodes (LEDs).</p>

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MgAl2O4: Mn4+ phosphor: Experimental and theoretical approach by density functional theory (DFT)

  • 期刊论文

  • 发表日期：

    2026年3月17日

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  • Mashooq Wani,
  • Tajala Magray,
  • Satish Athawale,
  • Anand Kakde,
  • Pradip Sarawade,
  • Raju Belekar

摘要

This study investigates the experimental and theoretical properties of MgAl2O4:Mn4+ phosphors synthesized via solution combustion synthesis (SCS). Phase formation was confirmed by XRD analysis with Rietveld fitting, revealing a crystallite size range of 38–46 nm. The HOMO-LUMO energy gap, calculated using DFT with the CAM-B3LYP method, found to be 0.41349 a.u. Crystal structure analysis, supported by Hirshfeld surface and fingerprint plots, elucidated intermolecular interactions, while void space studied using Crystal Explorer software reported void volumes of 30.25, 51.26, and 83.07 Å3 at iso values of 0.020, 0.030, and 0.050 au, respectively. Three-dimensional electron density mapping via G-Fourier transform (GFT) mapped Mg, Al, and O distributions in the unit cell. FTIR spectra, analyzed experimentally and theoretically with DFT/CAM-B3LYP/6-31G, showed satisfactory agreement, with optimized bond lengths (e.g., 1.886–1.997Å) and angles (e.g., 66.12°–132.03°). Photoluminescence studies identified emission peaks at 620 nm and 659 nm, corresponding to 4Eg→4A2 spin-forbidden transitions. The crystal field parameter Dq was 2211 cm-1, and the Racah parameter B was 5 cm-1. These findings highlight the phosphor’s promise for white light-emitting diodes (LEDs).