Finding new phosphors through an efficient method is very important in terms of saving time and cost of phosphor development. Prior to the actual synthesis, identifying the inspiration for new phosphors through preliminary simulations by calculations can maximize the efficiency of novel phosphor development. Based on our strategy, we preferentially performed first-principles calculations based on DFT for pristine and Mn-doped K3-xRbxSiF7 (x=0-3) by increasing Rb-content and predicted their stability, electronic structure, and luminescence properties. Next, with the results obtained in the first step we actually synthesized the stable RbK2SiF7:Mn4+ red conversion phosphor and also checked the luminescent, structural, and stability properties of novel red conversion phosphor we made. As a result, we can confirm that Rb2KSiF7:Mn4+ emitted the red light with longer wavelength compared to K3SiF7:Mn4+, and showed the light emission wavelength almost equal to K2SiF6:Mn4+. These results indicate that the calculation can provide the rational insight before the actual synthesis of phosphor material, and reduce the time and cost required to develop the new red conversion phosphor.

New red-emitting phosphor K3-xRbxSiF7:Mn4+: DFT study and its synthesis

2019 Fall National Meeting

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