Dr. Maria C. Gelabert
College of Arts and Sciences
Department of Chemistry, Physics, and Geology
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This project utilizes the MGI approach in order to discover new compounds at an accelerated rate. Novel materials for optical applications, such as luminescent scintillators, are desired for improvement of properties. Using density functional theory (DFT) calculations, new single-crystal scintillating materials can be optimized leading to more efficient scintillation. (5) Two existing compounds in the quaternary system Na-O-Si-Y were chosen and further modified using substitutions into proposed structures that can be investigated. The two original compounds, NaO4SiY and NaO26Si6Y9, were chosen and modified because of their already high density by substituting yttrium for lanthanum, sodium for potassium and yttrium for lanthanum, and lastly yttrium for zirconium and sodium for potassium. The potassium substitution allows the structure to slightly expand in order to yield more realistic bond distances. This yields a total of 8 structures, with 6 being proposed structures for study. Figure 1 shows the band gap for the NaO4SiY.
Johnson, Kameron, "Discovery Research for New Optical Materials" (2020). S.U.R.E Posters. 16.