Eu3+掺杂对Na2MSiO4 （M = Mg, Zn）化合物光学性质影响的计算方法

IF 3.6 3区物理与天体物理 Q2 OPTICS

Journal of Luminescence Pub Date : 2025-09-14 DOI:10.1016/j.jlumin.2025.121542

Carlos H.P. Silva, Joéslei L.O. Lucena, Bruno R. de Mesquita, Marcos V.dos S. Rezende

{"title":"Eu3+掺杂对Na2MSiO4 （M = Mg, Zn）化合物光学性质影响的计算方法","authors":"Carlos H.P. Silva, Joéslei L.O. Lucena, Bruno R. de Mesquita, Marcos V.dos S. Rezende","doi":"10.1016/j.jlumin.2025.121542","DOIUrl":null,"url":null,"abstract":"<div><div>Optical and defect properties of Eu<sup>3+</sup> substitution on the crystal structure of Na<sub>2</sub>MSiO<sub>4</sub> (M = Mg, Zn) were investigated using computational modeling. The study of intrinsic defect revealed that defects involve anionic vacancies and Frenkel-type defects are the most favorable to occur. For Eu<sup>3+</sup> doping, charge compensation occurs predominantly via antisite defects (<span><math><mrow><msubsup><mtext>Na</mtext><mi>M</mi><mo>′</mo></msubsup></mrow></math></span>), together with the substitution of Eu<sup>3+</sup> at the divalent cation site. The results also reveal that the local distortions caused by Eu<sup>3+</sup> result in a slightly altered C<sub>3</sub> symmetry. These results contribute to the understanding of the optical properties of lanthanide-doped compounds and can be used to design new luminescent materials for technological applications.</div></div>","PeriodicalId":16159,"journal":{"name":"Journal of Luminescence","volume":"288 ","pages":"Article 121542"},"PeriodicalIF":3.6000,"publicationDate":"2025-09-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"A computational approach of the influence of Eu3+ doping on the optical properties of Na2MSiO4 (M = Mg, Zn) compound\",\"authors\":\"Carlos H.P. Silva, Joéslei L.O. Lucena, Bruno R. de Mesquita, Marcos V.dos S. Rezende\",\"doi\":\"10.1016/j.jlumin.2025.121542\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><div>Optical and defect properties of Eu<sup>3+</sup> substitution on the crystal structure of Na<sub>2</sub>MSiO<sub>4</sub> (M = Mg, Zn) were investigated using computational modeling. The study of intrinsic defect revealed that defects involve anionic vacancies and Frenkel-type defects are the most favorable to occur. For Eu<sup>3+</sup> doping, charge compensation occurs predominantly via antisite defects (<span><math><mrow><msubsup><mtext>Na</mtext><mi>M</mi><mo>′</mo></msubsup></mrow></math></span>), together with the substitution of Eu<sup>3+</sup> at the divalent cation site. The results also reveal that the local distortions caused by Eu<sup>3+</sup> result in a slightly altered C<sub>3</sub> symmetry. These results contribute to the understanding of the optical properties of lanthanide-doped compounds and can be used to design new luminescent materials for technological applications.</div></div>\",\"PeriodicalId\":16159,\"journal\":{\"name\":\"Journal of Luminescence\",\"volume\":\"288 \",\"pages\":\"Article 121542\"},\"PeriodicalIF\":3.6000,\"publicationDate\":\"2025-09-14\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Journal of Luminescence\",\"FirstCategoryId\":\"101\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S002223132500482X\",\"RegionNum\":3,\"RegionCategory\":\"物理与天体物理\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q2\",\"JCRName\":\"OPTICS\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Luminescence","FirstCategoryId":"101","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S002223132500482X","RegionNum":3,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"OPTICS","Score":null,"Total":0}

引用次数: 0

摘要

采用计算模型研究了Eu3+取代对Na2MSiO4 （M = Mg, Zn）晶体结构的光学性质和缺陷性质。本征缺陷的研究表明，缺陷涉及阴离子空位，最容易发生frenkel型缺陷。对于Eu3+掺杂，电荷补偿主要通过反位缺陷（NaM '）发生，同时Eu3+在二价阳离子位点上被取代。结果还表明，由Eu3+引起的局部畸变导致C3对称性略有改变。这些结果有助于理解镧系掺杂化合物的光学性质，并可用于设计新的发光材料的技术应用。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

查看原文本刊更多论文

A computational approach of the influence of Eu3+ doping on the optical properties of Na2MSiO4 (M = Mg, Zn) compound

Optical and defect properties of Eu³⁺ substitution on the crystal structure of Na₂MSiO₄ (M = Mg, Zn) were investigated using computational modeling. The study of intrinsic defect revealed that defects involve anionic vacancies and Frenkel-type defects are the most favorable to occur. For Eu³⁺ doping, charge compensation occurs predominantly via antisite defects (

{Na}_{M}^{'}

), together with the substitution of Eu³⁺ at the divalent cation site. The results also reveal that the local distortions caused by Eu³⁺ result in a slightly altered C₃ symmetry. These results contribute to the understanding of the optical properties of lanthanide-doped compounds and can be used to design new luminescent materials for technological applications.

求助全文

通过发布文献求助，成功后即可免费获取论文全文。去求助

来源期刊

Journal of Luminescence 物理-光学

CiteScore

6.70

自引率

13.90%

发文量

850

审稿时长

3.8 months

期刊介绍： The purpose of the Journal of Luminescence is to provide a means of communication between scientists in different disciplines who share a common interest in the electronic excited states of molecular, ionic and covalent systems, whether crystalline, amorphous, or liquid. We invite original papers and reviews on such subjects as: exciton and polariton dynamics, dynamics of localized excited states, energy and charge transport in ordered and disordered systems, radiative and non-radiative recombination, relaxation processes, vibronic interactions in electronic excited states, photochemistry in condensed systems, excited state resonance, double resonance, spin dynamics, selective excitation spectroscopy, hole burning, coherent processes in excited states, (e.g. coherent optical transients, photon echoes, transient gratings), multiphoton processes, optical bistability, photochromism, and new techniques for the study of excited states. This list is not intended to be exhaustive. Papers in the traditional areas of optical spectroscopy (absorption, MCD, luminescence, Raman scattering) are welcome. Papers on applications (phosphors, scintillators, electro- and cathodo-luminescence, radiography, bioimaging, solar energy, energy conversion, etc.) are also welcome if they present results of scientific, rather than only technological interest. However, papers containing purely theoretical results, not related to phenomena in the excited states, as well as papers using luminescence spectroscopy to perform routine analytical chemistry or biochemistry procedures, are outside the scope of the journal. Some exceptions will be possible at the discretion of the editors.