Effect of Chemical Composition on the Optical Properties of Cr3+ Impurity in A3B5O12 Garnets (A = Lu, Y, Gd, La; B = Al, Ga, Sc)
Kurboniyon M.S. Srivastava A.M. Lou B. Wang Y. Zhang D. Sharifov D.M. Daurenbekov D.H. Yamamoto T. Brik M.G. Ma C.
28 February 2025American Chemical Society
ACS Applied Optical Materials
2025#3Issue 2422 - 430 pp.
We present a comprehensive first-principles study on a series of isostructural Cr3+-doped garnets with varying chemical compositions. The study aims to explore the effect of host properties and local coordination environments on the optical properties of the Cr3+ impurity ion. Specifically, we calculated the energies of the excitation and emission band maxima, as well as the zero-phonon line energies, for the 4A2-2E and 4A2-4T2 optical transitions of Cr3+ ions in A3B5O12 garnets (A = Lu, Y, Gd, La; B = Al, Ga, Sc). The calculated optical transition energies are in good agreement with experimental measurements. Our results reveal that the position of the 4T2 energy level, governed by the crystal-field (CF) strength, is primarily determined by variations in the Cr3+-O2- bond lengths. Longer Cr3+-O2- bond lengths reduce the CF strength, placing the 4T2 energy level below the 2E energy level, which results in the broadband 4T2 → 4A2 emission. In contrast, shorter Cr3+-O2- bond lengths increase the CF strength, raising the 4T2 energy level above the 2E energy level and producing only the R-line (2E → 4A2) and its vibronic sideband in the Cr3+ emission spectrum at room temperature. In garnet compounds where the 4T2 and 2E energy levels are close in energy, the emission spectrum is composed of the R-line superimposed on the broadband 4T2 → 4A2 emission. These findings enhance our understanding of the relationship between chemical composition and optical properties in Cr3+-doped garnets. Moreover, they hold significant scientific and technological importance, paving the way for the discovery of efficient phosphors for near-infrared phosphor-converted light-emitting diode devices using high-throughput design methodologies.
chemical composition , Cr3+ ions , crystal-field strength , excited states , first-principles calculations , garnets , optical transition energies
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School of Optoelectronic Engineering & CQUPT-BUL Innovation Institute, Chongqing University of Posts and Telecommunications, Chongqing, 400065, China
National Academy of Sciences of Tajikistan, Dushanbe, 734025, Tajikistan
Current Chemicals, 1099 Ivanhoe Road, Cleveland, 44110, OH, United States
Institute of Physical and Technical Sciences, L.N. Gumilyov Eurasian National University, Kazhymukan Str., 13, Astana, 010008, Kazakhstan
Faculty of Science and Engineering, Waseda University, Tokyo, 169-8555, Japan
School of Optoelectronic Engineering & CQUPT-BUL Innovation Institute
National Academy of Sciences of Tajikistan
Current Chemicals
Institute of Physical and Technical Sciences
Faculty of Science and Engineering
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