Luminescence of iron ions in crystals: Site occupancy, valence states, and excited-state properties

激发态 价(化学) 离子 发光 占用率 原子物理学 材料科学 物理 光电子学 量子力学 生态学 生物
作者
Qiaoling Chen,Chang Ji,Chang‐Kui Duan
出处
期刊:Physical review [American Physical Society]
卷期号:109 (16) 被引量:5
标识
DOI:10.1103/physrevb.109.165124
摘要

Iron ions play significant roles as recombination centers and activators in insulators. However, their identification and mechanisms through which they operate are often controversial. In this study, we utilized first-principles calculations to investigate the site occupancy, valence states, excited states, and optical properties of iron ions acting as luminescent centers. We also explored potential quenching processes when these ions serve as recombination centers in various crystals. We found that iron ions can occupy sites with tetrahedral, octahedral and dodecahedral coordinations. Specifically, tetrahedrally coordinated ${\text{Fe}}^{3+}$ in oxide insulators exhibit near-infrared emission in the range of 670--830 nm, with the specific wavelength dependent on the degree of structure distortion. In contrast, octahedrally coordinated ${\text{Fe}}^{3+}$ ions in spinels and garnets exhibit considerably lower transition energies due to stronger ligand fields and significant excited-state structural relaxation. This makes them more susceptible to nonradiative decay and quenching. We also successfully elucidated the luminescence of those six-coordinated ${\text{Fe}}^{3+}$ in perovskites, where the weaker ligand fields and smaller excited-state relaxation than those in spinels and garnets contribute to the observed emissions. Furthermore, we have confirmed the existence of dodecahedrally coordinated ${\text{Fe}}^{3+}$ in hosts with a zircon structure, which results in a large transition energy due to the combined effect of the small nephelauxetic effect in phosphates and the small ligand field strengths associated with a subspherical coordination distribution. Additionally, we revisited and reinterpreted some experimental results based on our calculations. This study offers consistent and reliable interpretations of optical transitions of iron impurities in solids, which can be beneficial for the design and optimization of luminescent materials.
最长约 10秒,即可获得该文献文件

科研通智能强力驱动
Strongly Powered by AbleSci AI
更新
PDF的下载单位、IP信息已删除 (2025-6-4)

科研通是完全免费的文献互助平台,具备全网最快的应助速度,最高的求助完成率。 对每一个文献求助,科研通都将尽心尽力,给求助人一个满意的交代。
实时播报
1秒前
素质被谁吃了完成签到,获得积分10
1秒前
2秒前
2秒前
2秒前
梓歆发布了新的文献求助10
3秒前
lin发布了新的文献求助10
3秒前
liars发布了新的文献求助10
3秒前
4秒前
5秒前
端庄涟妖发布了新的文献求助10
6秒前
王柯发布了新的文献求助10
6秒前
7秒前
xjy完成签到,获得积分10
7秒前
baibai发布了新的文献求助10
7秒前
孙成成发布了新的文献求助10
8秒前
英吉利25发布了新的文献求助10
9秒前
9秒前
11秒前
11秒前
研友_VZG7GZ应助lin采纳,获得10
12秒前
12秒前
oscarkwan发布了新的文献求助10
12秒前
姜玲完成签到,获得积分10
14秒前
xjy发布了新的文献求助10
14秒前
Lucas应助Wind采纳,获得10
14秒前
量子星尘发布了新的文献求助10
17秒前
梓歆发布了新的文献求助10
18秒前
王柯完成签到,获得积分10
18秒前
18秒前
CodeCraft应助王柯采纳,获得10
21秒前
左左发布了新的文献求助10
23秒前
25秒前
Juan应助重要的秋尽采纳,获得10
25秒前
Enid关注了科研通微信公众号
26秒前
yuan发布了新的文献求助30
26秒前
大意的绿蓉完成签到,获得积分10
27秒前
梓歆发布了新的文献求助10
28秒前
上官若男应助刻苦的如霜采纳,获得10
29秒前
JamesPei应助陈文学采纳,获得10
30秒前
高分求助中
A new approach to the extrapolation of accelerated life test data 1000
Picture Books with Same-sex Parented Families: Unintentional Censorship 700
ACSM’s Guidelines for Exercise Testing and Prescription, 12th edition 500
Nucleophilic substitution in azasydnone-modified dinitroanisoles 500
不知道标题是什么 500
Indomethacinのヒトにおける経皮吸収 400
Phylogenetic study of the order Polydesmida (Myriapoda: Diplopoda) 370
热门求助领域 (近24小时)
化学 材料科学 医学 生物 工程类 有机化学 生物化学 物理 内科学 纳米技术 计算机科学 化学工程 复合材料 遗传学 基因 物理化学 催化作用 冶金 细胞生物学 免疫学
热门帖子
关注 科研通微信公众号,转发送积分 3975516
求助须知:如何正确求助?哪些是违规求助? 3519930
关于积分的说明 11200130
捐赠科研通 3256278
什么是DOI,文献DOI怎么找? 1798183
邀请新用户注册赠送积分活动 877425
科研通“疑难数据库(出版商)”最低求助积分说明 806320