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*,
{"title":"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","authors":"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*, ","doi":"10.1021/acs.cgd.5c00892","DOIUrl":null,"url":null,"abstract":"<p >This study reports the growth of NaSrY(MoO<sub>4</sub>)<sub>3</sub> (NSYM) and <i>x</i>Er<sup>3+</sup>:NaSrY<sub>1–<i>x</i></sub>(MoO<sub>4</sub>)<sub>3</sub> 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 <i>I</i>4<sub>1</sub>/<i>a</i>. Due to the random occupation of Na<sup>+</sup>, Sr<sup>2+</sup>, and Y<sup>3+</sup> cations at the same lattice sites in a 1:1:1 stoichiometric ratio, Er<sup>3+</sup> 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 Er<sup>3+</sup>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.</p>","PeriodicalId":34,"journal":{"name":"Crystal Growth & Design","volume":"25 18","pages":"7701–7713"},"PeriodicalIF":3.4000,"publicationDate":"2025-08-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Growth, Structural, First-Principles Calculations and Spectroscopic Characterization of Undoped and Er3+-Doped NaSrY(MoO4)3 Disordered Laser Crystals\",\"authors\":\"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*, \",\"doi\":\"10.1021/acs.cgd.5c00892\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<p >This study reports the growth of NaSrY(MoO<sub>4</sub>)<sub>3</sub> (NSYM) and <i>x</i>Er<sup>3+</sup>:NaSrY<sub>1–<i>x</i></sub>(MoO<sub>4</sub>)<sub>3</sub> 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 <i>I</i>4<sub>1</sub>/<i>a</i>. Due to the random occupation of Na<sup>+</sup>, Sr<sup>2+</sup>, and Y<sup>3+</sup> cations at the same lattice sites in a 1:1:1 stoichiometric ratio, Er<sup>3+</sup> 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 Er<sup>3+</sup>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.</p>\",\"PeriodicalId\":34,\"journal\":{\"name\":\"Crystal Growth & Design\",\"volume\":\"25 18\",\"pages\":\"7701–7713\"},\"PeriodicalIF\":3.4000,\"publicationDate\":\"2025-08-29\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Crystal Growth & Design\",\"FirstCategoryId\":\"92\",\"ListUrlMain\":\"https://pubs.acs.org/doi/10.1021/acs.cgd.5c00892\",\"RegionNum\":2,\"RegionCategory\":\"化学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q2\",\"JCRName\":\"CHEMISTRY, MULTIDISCIPLINARY\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Crystal Growth & Design","FirstCategoryId":"92","ListUrlMain":"https://pubs.acs.org/doi/10.1021/acs.cgd.5c00892","RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"CHEMISTRY, MULTIDISCIPLINARY","Score":null,"Total":0}
Growth, Structural, First-Principles Calculations and Spectroscopic Characterization of Undoped and Er3+-Doped NaSrY(MoO4)3 Disordered Laser Crystals
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.
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.