New red-emitting phosphor RbxK3−xSiF7:Mn4+ (x = 0, 1, 2, 3): DFT predictions and synthesis. Issue 68 (2nd December 2019)

• Record Type: Journal Article
• Authors: Jang, Seunghun; Park, June Kyu; Kim, Minseuk; Sohn, Kee-Sun; Kim, Chang Hae; Chang, Hyunju
• Is Part Of: RSC advances. Volume 9:Issue 68(2019)
• Page Start: 39589
• Page End: 39594
• Publication Date: 2019-12-02
• Subjects: Chemistry -- Periodicals; 540.5
• DOI: 10.1039/c9ra05929f
• Languages: English
• ISSNs: 2046-2069

Abstract

Abstract : We performed first-principles calculations for pristine and Mn-doped Rb x K3− x SiF7 and predicted their various properties. In addition, we synthesized Rb2 KSiF7 :Mn 4+ as a stable red phosphor and verified its PL properties, structure, and stability. Abstract : Finding new phosphors through an efficient method is important in terms of saving time and cost related to the development of phosphor materials. The ability to identify new phosphors through preliminary simulations by calculations prior to the actual synthesis of the materials can maximize the efficiency of novel phosphor development. In this paper, we demonstrate the use of density functional theory (DFT) calculations to guide the development of a new red phosphor. We performed first-principles calculations based on DFT for pristine and Mn-doped Rb x K3− x SiF7 ( x = 0, 1, 2, 3) and predicted their stability, electronic structure, and luminescence properties. On the basis of the results, we then synthesized the stable Rb2 KSiF7 :Mn 4+ red conversion phosphor and investigated its luminescence, structure, and stability. As a result, we confirmed that Rb2 KSiF7 :Mn 4+ emitted red light with a longer wavelength than that emitted by K3 SiF7 :Mn 4+ and a wavelength similar to that of K2 SiF6 :Mn 4+ . These results show that DFT calculations can provide rational insights into the design of a phosphor material before it is synthesized, thereby reducing the time and cost required to develop new red conversion phosphors.