TY  - JOUR
AU  - Zou, Wei
AU  - Lou, Bibo
AU  - Kurboniyon, Mekhrdod S.
AU  - Buryi, Maksym
AU  - Rahimi, Farhod
AU  - Srivastava, Alok M.
AU  - Brik, Mikhail G.
AU  - Wang, Jing
AU  - Ma, Chonggeng
PY  - 2024
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/13187
AB  - In this study, we conducted an extensive investigation into broadband near-infrared luminescence of Cr3+-doped Ca3Y2Ge3O12 garnet, employing first-principles calculations within the density functional theory framework. Our initial focus involved determining the site occupancy of Cr3+ activator ions, which revealed a pronounced preference for the Y3+ sites over the Ca2+ and Ge4+ sites, as evidenced by the formation energy calculations. Subsequently, the geometric structures of the excited states 2E and 4T2, along with their optical transition energies relative to the ground state 4A2 in Ca3Y2Ge3O12:Cr3+, were successfully modeled using the ΔSCF method. Calculation convergence challenges were effectively addressed through the proposed fractional particle occupancy schemes. The constructed host-referred binding energy diagram provided a clear description of the luminescence kinetics process in the garnet, which explained the high quantum efficiency of emission. Furthermore, the accurate prediction of thermal excitation energy yielded insights into the thermal stability of the compound, as illustrated in the calculated configuration coordinate diagram. More importantly, all calculated data were consistently aligned with the experimental results. This research not only advances our understanding of the intricate interplay between geometric and electronic structures, optical properties, and thermal behavior in Cr3+-doped garnets but also lays the groundwork for future breakthroughs in the high-throughput design and optimization of luminescent performance and thermal stability in Cr3+-doped phosphors.
T2  - Materials
T1  - Unraveling Broadband Near-Infrared Luminescence in Cr3+-Doped Ca3Y2Ge3O12 Garnets: Insights from First-Principles Analysis
VL  - 17
IS  - 7
SP  - 1709
DO  - 10.3390/ma17071709
ER  - 

@article{
author = "Zou, Wei and Lou, Bibo and Kurboniyon, Mekhrdod S. and Buryi, Maksym and Rahimi, Farhod and Srivastava, Alok M. and Brik, Mikhail G. and Wang, Jing and Ma, Chonggeng",
year = "2024",
abstract = "In this study, we conducted an extensive investigation into broadband near-infrared luminescence of Cr3+-doped Ca3Y2Ge3O12 garnet, employing first-principles calculations within the density functional theory framework. Our initial focus involved determining the site occupancy of Cr3+ activator ions, which revealed a pronounced preference for the Y3+ sites over the Ca2+ and Ge4+ sites, as evidenced by the formation energy calculations. Subsequently, the geometric structures of the excited states 2E and 4T2, along with their optical transition energies relative to the ground state 4A2 in Ca3Y2Ge3O12:Cr3+, were successfully modeled using the ΔSCF method. Calculation convergence challenges were effectively addressed through the proposed fractional particle occupancy schemes. The constructed host-referred binding energy diagram provided a clear description of the luminescence kinetics process in the garnet, which explained the high quantum efficiency of emission. Furthermore, the accurate prediction of thermal excitation energy yielded insights into the thermal stability of the compound, as illustrated in the calculated configuration coordinate diagram. More importantly, all calculated data were consistently aligned with the experimental results. This research not only advances our understanding of the intricate interplay between geometric and electronic structures, optical properties, and thermal behavior in Cr3+-doped garnets but also lays the groundwork for future breakthroughs in the high-throughput design and optimization of luminescent performance and thermal stability in Cr3+-doped phosphors.",
journal = "Materials",
title = "Unraveling Broadband Near-Infrared Luminescence in Cr3+-Doped Ca3Y2Ge3O12 Garnets: Insights from First-Principles Analysis",
volume = "17",
number = "7",
pages = "1709",
doi = "10.3390/ma17071709"
}

Zou, W., Lou, B., Kurboniyon, M. S., Buryi, M., Rahimi, F., Srivastava, A. M., Brik, M. G., Wang, J.,& Ma, C.. (2024). Unraveling Broadband Near-Infrared Luminescence in Cr3+-Doped Ca3Y2Ge3O12 Garnets: Insights from First-Principles Analysis. in Materials, 17(7), 1709.
https://doi.org/10.3390/ma17071709

Zou W, Lou B, Kurboniyon MS, Buryi M, Rahimi F, Srivastava AM, Brik MG, Wang J, Ma C. Unraveling Broadband Near-Infrared Luminescence in Cr3+-Doped Ca3Y2Ge3O12 Garnets: Insights from First-Principles Analysis. in Materials. 2024;17(7):1709.
doi:10.3390/ma17071709 .

Zou, Wei, Lou, Bibo, Kurboniyon, Mekhrdod S., Buryi, Maksym, Rahimi, Farhod, Srivastava, Alok M., Brik, Mikhail G., Wang, Jing, Ma, Chonggeng, "Unraveling Broadband Near-Infrared Luminescence in Cr3+-Doped Ca3Y2Ge3O12 Garnets: Insights from First-Principles Analysis" in Materials, 17, no. 7 (2024):1709,
https://doi.org/10.3390/ma17071709 . .

TY  - JOUR
AU  - Srivastava, Alok M
AU  - Suchocki, Andrzej
AU  - Bulyk, Lev-Ivan
AU  - Zhydachevskyy, Yaroslav
AU  - Brik, Mikhail G.
AU  - Beers, William W
AU  - Cohen, Willian E
PY  - 2024
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/13124
AB  - We have measured the excitation and emission spectra, and lifetime for Fe3+ in the Ca8Mg(SiO4)4Cl2 compound. The spectroscopic data of the ferric ion (Fe3+) is interpreted within the framework of the Tanabe-Sugano crystal field theory for ions with the d5 electronic configuration. Quantitative evaluation of the Racah parameters B and C and the crystal field parameter (10 Dq) is provided. The emission and excitation data are consistent for Fe3+ in a tetrahedral-site occupancy. The red emission is assigned to the 4T1 (4G)→6A1 (6S) crystal field transition. The remarkable feature of the luminescence is the positioning of the emission band; it is centered at 623 nm with a Full Width at Half Maximum of 51 nm. To the best of our knowledge this is one of the highest energy emission for the tetrahedral-site Fe3+ ion. The practical implication of this spectral power distribution is discussed. The temperature dependency of the luminescence lifetime and emission intensity are reported.
T2  - Optical Materials
T1  - Narrowband red luminescence of tetrahedral-site Fe3+ In Ca8Mg(SiO4)4Cl2
VL  - 150
SP  - 115290
DO  - 10.1016/j.optmat.2024.115290
ER  - 

@article{
author = "Srivastava, Alok M and Suchocki, Andrzej and Bulyk, Lev-Ivan and Zhydachevskyy, Yaroslav and Brik, Mikhail G. and Beers, William W and Cohen, Willian E",
year = "2024",
abstract = "We have measured the excitation and emission spectra, and lifetime for Fe3+ in the Ca8Mg(SiO4)4Cl2 compound. The spectroscopic data of the ferric ion (Fe3+) is interpreted within the framework of the Tanabe-Sugano crystal field theory for ions with the d5 electronic configuration. Quantitative evaluation of the Racah parameters B and C and the crystal field parameter (10 Dq) is provided. The emission and excitation data are consistent for Fe3+ in a tetrahedral-site occupancy. The red emission is assigned to the 4T1 (4G)→6A1 (6S) crystal field transition. The remarkable feature of the luminescence is the positioning of the emission band; it is centered at 623 nm with a Full Width at Half Maximum of 51 nm. To the best of our knowledge this is one of the highest energy emission for the tetrahedral-site Fe3+ ion. The practical implication of this spectral power distribution is discussed. The temperature dependency of the luminescence lifetime and emission intensity are reported.",
journal = "Optical Materials",
title = "Narrowband red luminescence of tetrahedral-site Fe3+ In Ca8Mg(SiO4)4Cl2",
volume = "150",
pages = "115290",
doi = "10.1016/j.optmat.2024.115290"
}

Srivastava, A. M., Suchocki, A., Bulyk, L., Zhydachevskyy, Y., Brik, M. G., Beers, W. W.,& Cohen, W. E.. (2024). Narrowband red luminescence of tetrahedral-site Fe3+ In Ca8Mg(SiO4)4Cl2. in Optical Materials, 150, 115290.
https://doi.org/10.1016/j.optmat.2024.115290

Srivastava AM, Suchocki A, Bulyk L, Zhydachevskyy Y, Brik MG, Beers WW, Cohen WE. Narrowband red luminescence of tetrahedral-site Fe3+ In Ca8Mg(SiO4)4Cl2. in Optical Materials. 2024;150:115290.
doi:10.1016/j.optmat.2024.115290 .

Srivastava, Alok M, Suchocki, Andrzej, Bulyk, Lev-Ivan, Zhydachevskyy, Yaroslav, Brik, Mikhail G., Beers, William W, Cohen, Willian E, "Narrowband red luminescence of tetrahedral-site Fe3+ In Ca8Mg(SiO4)4Cl2" in Optical Materials, 150 (2024):115290,
https://doi.org/10.1016/j.optmat.2024.115290 . .