New red-emitting phosphor Rb _x K_3-x SiF₇:Mn⁴⁺ (x = 0, 1, 2, 3): DFT predictions and synthesis.

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 K_3-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 Rb₂KSiF

SUBMITTER: Jang S 

PROVIDER: S-EPMC9076087 | biostudies-literature | 2019 Dec

REPOSITORIES: biostudies-literature