First-principles calculation of metal-doped CaAlSiN3: material design for new phosphors

Abstract

Eu-doped CaAlSiN₃ (CASN) is widely utilized as an efficient red phosphor; however, the high price of rare-earth metals has driven efforts toward finding non-rare-earth metal dopants. This paper reports first-principles calculations based on density functional theory (DFT) and geared toward identifying new non-rare-earth metal dopants for use in the CASN-based phosphors. We calculated the formation energies, the electronic structures, and the optical absorption spectra of various metal dopants (Eu, Mn, Sn, and Bi) in CASN. The calculated density of states, band structures, and absorption spectra were consistent with previous experimental observations obtained from Eu- and Mn-doped CASN. The DFT calculations suggested that Sn and Bi are promising candidates as non-rare-earth metal dopants in CASN-based phosphors. Our calculations demonstrate that DFT-based first-principles calculations provide a viable tool for finding new phosphor materials.