https://doi.org/10.1140/epjb/s10051-024-00839-5
Regular Article - Computational Methods
First-principles study of the electronic structure and optical properties of Eu2+ and Mn2+-doped NaLi3SiO4 phosphor
1
College of Big Data and Information Engineering, Guizhou University, 550025, Guiyang, China
2
Special and Key Laboratory of Guizhou Provincial Higher for Green Energy-Saving Materials, 550025, Guiyang, China
3
School of Materials Science and Engineering, Guizhou Minzu University, 550025, Guiyang, China
4
College of Physics and Electronic Information, Yunnan Normal University, 650500, Kunming, China
5
Architectural Engineering College, Guizhou Minzu University, 550025, Guiyang, China
Received:
18
July
2024
Accepted:
29
November
2024
Published online:
30
December
2024
Based on the plane-wave pseudopotential method of density functional theory, it calculates and compares the electronic structure and optical properties of NaLi3SiO4 before and after doping with Eu2+ and Mn2+. It investigates the feasibility of using Eu2+ and Mn2+-doped NaLi3SiO4 phosphor in the design of resin-phosphor-resin layered films for transparent display (TD) screens. The electronic structure analysis indicates that NaLi3SiO4 is an indirect bandgap compound with a bandgap value of 4.56 eV, capable of sustaining the energy difference between the ground state and the excited state of activator ions. Doping with Eu2+ and Mn2+ increases the crystal volume, reduces the bandgap, and results in a more compact band structure, making it easier for electrons to transition from the valence band to the conduction band. According to the optical properties analysis, NaLi3SiO4 is an excellent transparent material in visible and infrared light regions. Doping with Eu2+ and Mn2+ enhances the light absorption capacity of NaLi3SiO4 in the 0–5 eV energy range. Combined with its refractive index and reflectivity, it is evident that NaLi3SiO4: Eu2+ and NaLi3SiO4: Mn2+ phosphors exhibit good transparency in the visible light region. Therefore, they can become critical materials for designing resin–phosphor–resin layered films for TD screens.
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© The Author(s), under exclusive licence to EDP Sciences, SIF and Springer-Verlag GmbH Germany, part of Springer Nature 2024
Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law.
