Accurate Electronic Structures of Eu-Doped SiAlON Green Phosphor with a Semilocal Exchange–Correlation Potential

Abstract

The crystal structure, electronic structure, and photoluminescence properties of EuxSi6-zAlzOzN8-z (x = 0.01754, z = 0.25) green phosphor were calculated by modified version of the exchange potential proposed by Becke and Johnson [J. Chem. Phys. 124 (2006) 221101]. An interstitially doped Eu atom was found in the atomic channel parallel to the [0001] axis. The additional states originated from the hybridization of Eu 4f and Eu 5d with Si 3p and N 2p. The luminescence properties were analyzed using a quantitative calculation of the energy gap and the wavelength. The calculated emission peak wavelength of Eu from the energy gap between Eu 5d and Eu 4f was 552 nm. Conventional local or semi local density functionals always underestimate the band gap for wide gap semiconductor. In contrast, the calculated results using the semi local potential well agreed with experiment.