First-principles calculation of metal-doped CaAlSiN sub(3): material design for new phosphors

• Published in: RSC advances Vol. 5; no. 49; pp. 39319 - 39323
• Main Authors: Jang, Seunghun, Im, Jino, Bang, Bo Keuk, Kim, Chang Hae, Chang, Hyunju, Kong, Ki-jeong
• Format: Journal Article
• Language: English
• Published: 01.04.2015
• Subjects: Absorption spectra; Band structure of solids; Density functional theory; Dopants; Electronic structure; Energy of formation; Mathematical analysis; Phosphors
• ISSN: 2046-2069
• DOI: 10.1039/c5ra04350f

Eu-doped CaAlSiN sub(3) (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.