Er掺杂PbF2晶体的局域团簇结构与光谱性能研究

摘要/Abstract

摘要： 本文采用Bridgman法成功生长了一系列Er∶PbF₂晶体。利用基于密度泛函理论的第一性原理计算详细研究了Er³⁺在PbF₂晶体中的团簇效应。首次获得了Er∶PbF₂晶体的上转换发光特性(发光强度、颜色变化)与团簇结构之间的关系。研究发现,随着Er³⁺浓度增加,团簇从单聚体向高阶构型演化,Er³⁺离子之间的距离先减小后增大,这使得上转换发光中的红色发射强度先增大后减小,红绿发光比也在Er³⁺浓度高于6.5%(摩尔分数)后逐渐减小,即发光颜色可以从红色调整为黄绿色。该研究证明了稀土离子团簇的结构演化可以调控Er∶PbF₂的光谱特性,为多色发光材料的设计提供一种新方法。

关键词: Er∶PbF₂晶体, 上转换发光, 密度泛函理论, 铒离子团簇, 光谱性能

Abstract: In this paper, a series of Er∶PbF₂ crystals were successfully grown by Bridgman method. The first-principles calculation based on the density functional theory was applied to investigate the clustering effect of Er³⁺ in PbF₂ crystals in details. The relationship between the up-conversion (UC) luminescence properties (luminescence intensity, color variation) and the cluster structure in Er∶PbF₂ crystals was obtained for the first time. It is found that as Er³⁺ concentration increases, the clusters evolve from monomers to higher-order configurations, with the distance between Er³⁺ ions decreasing and then increasing, resulting in the intensity of the red emission in the UC fluorescence first increasing and then decreasing, and the red-green luminescence ratio also decreases after the Er³⁺ concentration is higher than 6.5% (mole fraction), indicating that the luminescence color can be adjusted from red to yellow-green. This study proves that the structural evolution of rare-earth ion clusters could regulate the spectroscopic properties of Er∶PbF₂, which provides a novel method for the design of multi-color luminescent materials.

Key words: Er∶PbF₂ crystal, up-conversion luminescence, density functional theory, erbium cluster, spectral property

中图分类号:

O782

李琳, 张沛雄, 谭俊成, 朱思祁, 尹浩, 李真, 陈振强. Er掺杂PbF₂晶体的局域团簇结构与光谱性能研究[J]. 人工晶体学报, 2024, 53(7): 1112-1120.

LI Lin, ZHANG Peixiong, TAN Juncheng, ZHU Siqi, YIN Hao, LI Zhen, CHEN Zhenqiang. Investigation of Localized Cluster Structure and Spectral Properties of Er-Doped PbF₂ Crystals[J]. JOURNAL OF SYNTHETIC CRYSTALS, 2024, 53(7): 1112-1120.

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Er掺杂PbF₂晶体的局域团簇结构与光谱性能研究

Investigation of Localized Cluster Structure and Spectral Properties of Er-Doped PbF₂ Crystals

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