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• W4297238220 endingPage "872" @default.
• W4297238220 startingPage "867" @default.
• W4297238220 abstract "In this paper, influences of Bi 3+ doping on the crystal structure and electronic band structure of Sr 3 MgSi 2 O 8 , and charge transfer process from the valence band to Bi 3+ (CT) and from Bi 3+ to the conduction band in Sr 3 MgSi 2 O 8 (MMCT) have been investigated through first principles calculations. The total energy calculations make clear the location of the doped Bi 3+ in Sr 3 MgSi 2 O 8 that the doped Bi 3+ preferred to take up the Mg 2+ sites and form BiO 6 . The calculated results of electronic band structure and density of states reveal the constituents that make up the conduction band and valence band of Sr 3 MgSi 2 O 8 and Sr 3 Mg 0.875 Bi 0.125 Si 2 O 8 , respectively. In addition, a defect level appears in the band gap of Sr 3 Mg 0.875 Bi 0.125 Si 2 O 8 , which is originated from the p orbit of the doped Bi 3+ . Also, the calculated absorptions of Sr 3 MgSi 2 O 8 and Sr 3 Mg 0.875 Bi 0.125 Si 2 O 8 show a gradually shifted absorption band from deep UV region to the blue area with increasing absorption intensity. The above results make clear of the fact that first principles calculations can be useful in investigating the properties of Bi 3+ doped luminescent materials and designing new kinds of luminescent host materials." @default.
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• W4297238220 date "2022-12-01" @default.
• W4297238220 modified "2023-09-27" @default.
• W4297238220 title "Investigation into the photoluminescence and energy levels in bismuth-doped Sr₃MgSi₂O₈ through first principles calculations" @default.
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• W4297238220 doi "https://doi.org/10.1139/cjc-2022-0131" @default.
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