title: Engineering oxygen vacancies towards self-activated BaLuAl(x)Zn(4-x)O(7-(1-x)/2) photoluminescent materials: an experimental and theoretical analysis.
abstract: Novel self-activated yellow-emitting BaLuAlxZn4-xO7-(1-x)/2 photoluminescent materials were investigated by a combined experimental and theoretical analysis. The effects of Al/Zn composition modulation, calcination atmosphere and temperature on the crystal structure and photoluminescence properties have been studied via engineering oxygen vacancies. Accordingly, BaLuAl0.91Zn3.09O7 prepared in an air atmosphere was found to be the stable crystalline phase with optimal oxygen content and gave a broad yellow emission band with a maximum at 528 nm. The self-activated luminescence mechanism is ascribed to the O-vacancies based on the density functional theory (DFT) calculation. A theoretical model originating from the designed oxygen vacancies has been proposed in order to determine the influence of O-vacancies on the band structure and self-activated luminescence. Therefore, the appearance of a new local energy level in the band gap will cause the wide-band optical transitions in the studied BaLuAlxZn4-xO7-(1-x)/2 materials.
authors.affiliation: School of Materials Sciences and Engineering, University of Science and Technology Beijing, Beijing 100083, China. xiazg@ustb.edu.cn.
authors.forename: Lan
authors.initials: L
authors.lastname: Ma
authors.affiliation: School of Materials Sciences and Engineering, University of Science and Technology Beijing, Beijing 100083, China. xiazg@ustb.edu.cn.
authors.forename: Zhiguo
authors.initials: Z
authors.lastname: Xia
authors.affiliation: Laboratory of Optical Materials and Structures, Institute of Semiconductor Physics, SB RAS, Novosibirsk 630090, Russia and Functional Electronics Laboratory, Tomsk State University, Tomsk 634050, Russia.
authors.forename: Victor
authors.initials: V
authors.lastname: Atuchin
authors.affiliation: Laboratory of Crystal Physics, Kirensky Institute of Physics, SB RAS, Krasnoyarsk 660036, Russia and Department of Physics, Far Eastern State Transport University, Khabarovsk 680021, Russia.
authors.forename: Maxim
authors.initials: M
authors.lastname: Molokeev
authors.affiliation: Council of Scientific and Industrial Research - National Physical Laboratory Dr K S Krishnan Marg, New Delhi 110012, India and Department of Physics, Indian Institute of Technology, Hauz Khas, New Delhi 110016, India.
authors.forename: S
authors.initials: S
authors.lastname: Auluck
authors.affiliation: New Technologies - Research Centre, University of West Bohemia, Univerzitni 8, 306 14 Pilsen, Czech Republic and Center of Excellence Geopolymer and Green Technology, School of Material Engineering, University Malaysia Perlis, 01007 Kangar, Perlis, Malaysia.
authors.forename: A H
authors.initials: AH
authors.lastname: Reshak
authors.affiliation: School of Materials Sciences and Engineering, University of Science and Technology Beijing, Beijing 100083, China. xiazg@ustb.edu.cn.
authors.forename: Quanlin
authors.initials: Q
authors.lastname: Liu