Growth, Structural, First-Principles Calculations and Spectroscopic Characterization of Undoped and Er3+-Doped NaSrY(MoO4)3 Disordered Laser Crystals

IF 3.4 2区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY
Chunyu Zuo, Yimin Yang, Yinxia Meng, Weina Li, Rujia Chen, Chenglong Li, Xinying Li, Yuliang Huo, Ming Chang, Weiling Yang*, Chun Li*, Hai Lin, Lina Liu, Shasha Li and Fanming Zeng*, 
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引用次数: 0

Abstract

This study reports the growth of NaSrY(MoO4)3 (NSYM) and xEr3+:NaSrY1–x(MoO4)3 disordered single crystals using the top-seeded solution growth (TSSG) method and for the first time presents the structural characteristics and spectroscopic properties of these crystals. Single-crystal analysis indicates that the crystals belong to the tetragonal system with space group I41/a. Due to the random occupation of Na+, Sr2+, and Y3+ cations at the same lattice sites in a 1:1:1 stoichiometric ratio, Er3+ doping further enhances the structural disorder, resulting in significant inhomogeneous broadening of the absorption and emission spectra. Key parameters such as refractive index distribution, band structure, density of states, and elastic constants were calculated based on density functional theory (DFT). Judd–Ofelt theory was used to quantitatively analyze the spectral parameters of Er3+ions. The agreement between experimental and theoretical analyses indicates that Er:NSYM crystals, with their unique spectroscopic properties, have significant potential as gain media in tunable laser applications.

Abstract Image

未掺杂和Er3+掺杂NaSrY(MoO4)3无序激光晶体的生长、结构、第一性原理计算和光谱表征
本文报道了采用顶种溶液生长(TSSG)方法生长NaSrY(MoO4)3 (NSYM)和xEr3+: NaSrY1-x (MoO4)3无序单晶,并首次给出了这些晶体的结构特征和光谱性质。单晶分析表明,晶体属于空间群为I41/a的四方系。由于Na+、Sr2+和Y3+阳离子以1:1:1的化学计量比随机占据同一晶格位置,Er3+的掺杂进一步增强了结构的无序性,导致吸收和发射光谱明显的非均匀展宽。基于密度泛函理论(DFT)计算了折射率分布、能带结构、态密度和弹性常数等关键参数。采用Judd-Ofelt理论定量分析了Er3+离子的光谱参数。实验和理论分析的一致表明,铒:NSYM晶体具有独特的光谱特性,在可调谐激光应用中具有重要的增益介质潜力。
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来源期刊
Crystal Growth & Design
Crystal Growth & Design 化学-材料科学:综合
CiteScore
6.30
自引率
10.50%
发文量
650
审稿时长
1.9 months
期刊介绍: The aim of Crystal Growth & Design is to stimulate crossfertilization of knowledge among scientists and engineers working in the fields of crystal growth, crystal engineering, and the industrial application of crystalline materials. Crystal Growth & Design publishes theoretical and experimental studies of the physical, chemical, and biological phenomena and processes related to the design, growth, and application of crystalline materials. Synergistic approaches originating from different disciplines and technologies and integrating the fields of crystal growth, crystal engineering, intermolecular interactions, and industrial application are encouraged.
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