First-Principles Calculations of the Optical Properties of Bi4Si3O12: RE (RE = Ho3+, Tb3+, Eu3+, Gd3+, Sm3+, Tm3+) Crystals

This study employs the first-principles calculation method based on density functional theory to investigate and analyze the effects of doping various rare earthions on the optical properties of bismuth silicate (Bi4Si3O12, BSO) crystals. The results indicate that the electronic structure variations of rare earth ions significantly influence the electronic structure and transition characteristics of BSO crystals, thereby altering their optical properties. Specifically, Tm3+ doping notably enhances the polarization capability and infrared responsiveness of BSO crystals, Ho3+ doping improves their absorption and scattering abilities in the visible light range, while Eu3+ doping enhances their ultraviolet absorption. Overall, Tm3+ doping and Ho3+ doping exhibit the most prominent effects on the optical performance of BSO crystals, providing theoretical guidance for designing and optimizing BSO crystals with specific optical properties.

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Publication Details

Journal
Crystals
Published
2025-02-28
DOI
https://doi.org/10.3390/cryst15030232
Citations
2
Primary Topic
Crystal Structures and Properties
Type
article
Field-Weighted Citation Impact
0.85

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article

First-Principles Calculations of the Optical Properties of Bi4Si3O12: RE (RE = Ho3+, Tb3+, Eu3+, Gd3+, Sm3+, Tm3+) Crystals

Xu Han, Shuaijie Liang, Yang Cui, Lingling Ma et al.
2 citations
Crystals
Crystal Structures and Properties
0.85
article

First-Principles Calculations of the Optical Properties of Bi4Si3O12: RE (RE = Ho3+, Tb3+, Eu3+, Gd3+, Sm3+, Tm3+) Crystals

Xu Han, Shuaijie Liang, Yang Cui, Lingling Ma, Hui Shen, Xuefeng Zhang, Jiayue Xu, Huan Zhang, Qingyan Xu, Yunlong Zhang, Tian Tian, Yan Zhang, Xuefeng Xiao, J. Li, Yan Huang, Jiashun Si
article en
2 citations

Abstract

This study employs the first-principles calculation method based on density functional theory to investigate and analyze the effects of doping various rare earthions on the optical properties of bismuth silicate (Bi4Si3O12, BSO) crystals. The results indicate that the electronic structure variations of rare earth ions significantly influence the electronic structure and transition characteristics of BSO crystals, thereby altering their optical properties. Specifically, Tm3+ doping notably enhances the polarization capability and infrared responsiveness of BSO crystals, Ho3+ doping improves their absorption and scattering abilities in the visible light range, while Eu3+ doping enhances their ultraviolet absorption. Overall, Tm3+ doping and Ho3+ doping exhibit the most prominent effects on the optical performance of BSO crystals, providing theoretical guidance for designing and optimizing BSO crystals with specific optical properties.

CrystalsVol. 15(3)
North Minzu University (CN), Shanghai Institute of Technology (CN)
Education Department of Ningxia Hui Autonomous Region, National Natural Science Foundation of China, Natural Science Foundation of Ningxia Province
Openalex Percentile: Top 30%
Crystal Structures and Properties
0.85
DOIOpen Access PDFOpenAlex
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