Comparative first-principle analysis of un-doped and V3+-doped α-ZnAl2S4 spinel

• Published in: Journal of luminescence 2012-09, Vol.132 (9), p.2489-2494
• Main Authors: Brik, M.G., Nazarov, M., Ahmad-Fauzi, M.N., Kulyuk, L., Anghel, S., Sushkevich, K., Boulon, G.
• Format: Article
• Language: English
• Subjects: Ab initio calculations; Chemical Sciences; Condensed matter: electronic structure, electrical, magnetic, and optical properties; Crystal and ligand fields; Electron density of states and band structure of crystalline solids; Electron states; Electronic structure; Engineering Sciences; Exact sciences and technology; General theory; Level splitting and interactions; Optical materials; Optical properties and condensed-matter spectroscopy and other interactions of matter with particles and radiation; Optical properties of bulk materials and thin films; Physics; Semiconductor compounds; α-ZnAl2S4:V3
• ISSN: 0022-2313; 1872-7883
• DOI: 10.1016/j.jlumin.2012.04.044

The experimental and theoretical studies of the optical properties of pure α-ZnAl2S4 and α-ZnAl2S4:V3+ crystals were carried out. The ab initio and crystal field calculations of the structural and optical properties of α-ZnAl2S4:V3+ were compared with the corresponding experimental data. It was shown that the lowest vanadium 3d states are located at about 1.36eV above the valence band's top. The complete energy level scheme of the α-ZnAl2S4:V3+ system, which includes the host's electronic band structure and impurity ion's energy levels, was suggested on the basis of the performed calculations. ► Experimental and theoretical studies of α-ZnAl2S4 and α-ZnAl2S4:V3+ crystals were carried out. ► Ab inito and crystal field calculations were used in structural and spectroscopic analyses. ► The complete energy level scheme of the α-ZnAl2S4:V3+ system was suggested. ► The lowest vanadium 3d states are located at about 1.36eV above the valence band's top.