Optical properties of Gd3+ doped bismuth silicate crystals based on first principles
Bismuth silicate (Bi4Si3O12, BSO) crystal, as a nonlinear optical material with excellent optical properties, has a wide range of applications in laser technology, optical communication, and optical information processing. In order to further improve its performance, this study adopts a first princi...
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Elsevier
2025-06-01
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| Series: | Chemical Physics Impact |
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| Online Access: | http://www.sciencedirect.com/science/article/pii/S266702242400327X |
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| author | Yan Huang Xuefeng Xiao Yan Zhang Jiashun Si Shuaijie Liang Qingyan Xu Huan Zhang Lingling Ma Cui Yang Xuefeng Zhang Jiayue Xu Tian Tian Hui Shen |
| author_facet | Yan Huang Xuefeng Xiao Yan Zhang Jiashun Si Shuaijie Liang Qingyan Xu Huan Zhang Lingling Ma Cui Yang Xuefeng Zhang Jiayue Xu Tian Tian Hui Shen |
| author_sort | Yan Huang |
| collection | DOAJ |
| description | Bismuth silicate (Bi4Si3O12, BSO) crystal, as a nonlinear optical material with excellent optical properties, has a wide range of applications in laser technology, optical communication, and optical information processing. In order to further improve its performance, this study adopts a first principles calculation method based on density functional theory (DFT), selects Gd3+ as the dopant, and calculates and explores the changes in optical properties of BSO crystals after doping with 1/12, 1/6, and 1/3Gd3+. The calculation results show that the doping of Gd3+ changes the electronic structure of BSO crystals, which is manifested in the emergence of new light absorption and emission characteristics, an increase in carrier concentration, an improvement in conductivity, and an enhancement of crystal polarization ability in optical properties. In addition, doping with Gd3+ increases the light transmission rate and reduces energy loss of BSO crystals, while releasing more energy during electron band transitions, effectively improving the luminescence performance of BSO crystals. The theoretical research in this article provides an important theoretical basis for understanding the influence of Gd3+ doping on the optical properties of BSO, and by optimizing the ratio of Gd3+, the optical properties of BSO can be further regulated, opening up new possibilities for its application in optoelectronic devices. |
| format | Article |
| id | doaj-art-e3e983ffdb5744fc995aabb6a8cb104f |
| institution | Kabale University |
| issn | 2667-0224 |
| language | English |
| publishDate | 2025-06-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Chemical Physics Impact |
| spelling | doaj-art-e3e983ffdb5744fc995aabb6a8cb104f2025-08-20T03:45:28ZengElsevierChemical Physics Impact2667-02242025-06-011010078310.1016/j.chphi.2024.100783Optical properties of Gd3+ doped bismuth silicate crystals based on first principlesYan Huang0Xuefeng Xiao1Yan Zhang2Jiashun Si3Shuaijie Liang4Qingyan Xu5Huan Zhang6Lingling Ma7Cui Yang8Xuefeng Zhang9Jiayue Xu10Tian Tian11Hui Shen12College of Electric and Information Engineering, North Minzu University, Wenchang Road 204, Yinchuan 750021, PR China; Key Laboratory of Physics and Photoelectric Information Functional Materials Sciences and Technology, North Minzu University, Wenchang Road 204, Yinchuan 750021, PR China; Microelectronics and Solid-State Electronics Device Research Center, North Minzu University, Yinchuan 750021, PR ChinaCollege of Electric and Information Engineering, North Minzu University, Wenchang Road 204, Yinchuan 750021, PR China; Key Laboratory of Physics and Photoelectric Information Functional Materials Sciences and Technology, North Minzu University, Wenchang Road 204, Yinchuan 750021, PR China; Microelectronics and Solid-State Electronics Device Research Center, North Minzu University, Yinchuan 750021, PR China; Corresponding author.College of Electric and Information Engineering, North Minzu University, Wenchang Road 204, Yinchuan 750021, PR China; Key Laboratory of Physics and Photoelectric Information Functional Materials Sciences and Technology, North Minzu University, Wenchang Road 204, Yinchuan 750021, PR China; Microelectronics and Solid-State Electronics Device Research Center, North Minzu University, Yinchuan 750021, PR ChinaCollege of Electric and Information Engineering, North Minzu University, Wenchang Road 204, Yinchuan 750021, PR China; Key Laboratory of Physics and Photoelectric Information Functional Materials Sciences and Technology, North Minzu University, Wenchang Road 204, Yinchuan 750021, PR China; Microelectronics and Solid-State Electronics Device Research Center, North Minzu University, Yinchuan 750021, PR ChinaCollege of Electric and Information Engineering, North Minzu University, Wenchang Road 204, Yinchuan 750021, PR China; Key Laboratory of Physics and Photoelectric Information Functional Materials Sciences and Technology, North Minzu University, Wenchang Road 204, Yinchuan 750021, PR China; Microelectronics and Solid-State Electronics Device Research Center, North Minzu University, Yinchuan 750021, PR ChinaCollege of Electric and Information Engineering, North Minzu University, Wenchang Road 204, Yinchuan 750021, PR China; Key Laboratory of Physics and Photoelectric Information Functional Materials Sciences and Technology, North Minzu University, Wenchang Road 204, Yinchuan 750021, PR China; Microelectronics and Solid-State Electronics Device Research Center, North Minzu University, Yinchuan 750021, PR ChinaCollege of Electric and Information Engineering, North Minzu University, Wenchang Road 204, Yinchuan 750021, PR China; Key Laboratory of Physics and Photoelectric Information Functional Materials Sciences and Technology, North Minzu University, Wenchang Road 204, Yinchuan 750021, PR China; Microelectronics and Solid-State Electronics Device Research Center, North Minzu University, Yinchuan 750021, PR ChinaCollege of Electric and Information Engineering, North Minzu University, Wenchang Road 204, Yinchuan 750021, PR China; Key Laboratory of Physics and Photoelectric Information Functional Materials Sciences and Technology, North Minzu University, Wenchang Road 204, Yinchuan 750021, PR China; Microelectronics and Solid-State Electronics Device Research Center, North Minzu University, Yinchuan 750021, PR ChinaCollege of Electric and Information Engineering, North Minzu University, Wenchang Road 204, Yinchuan 750021, PR China; Key Laboratory of Physics and Photoelectric Information Functional Materials Sciences and Technology, North Minzu University, Wenchang Road 204, Yinchuan 750021, PR China; Microelectronics and Solid-State Electronics Device Research Center, North Minzu University, Yinchuan 750021, PR ChinaKey Laboratory of Physics and Photoelectric Information Functional Materials Sciences and Technology, North Minzu University, Wenchang Road 204, Yinchuan 750021, PR China; Ningxia Ju Jing Yuan Crystal Technology Company Limited, Shizuishan 753000, PR ChinaSchool of Materials Science and Engineering, Shanghai Institute of Technology, Shanghai 201418, PR ChinaSchool of Materials Science and Engineering, Shanghai Institute of Technology, Shanghai 201418, PR ChinaSchool of Materials Science and Engineering, Shanghai Institute of Technology, Shanghai 201418, PR ChinaBismuth silicate (Bi4Si3O12, BSO) crystal, as a nonlinear optical material with excellent optical properties, has a wide range of applications in laser technology, optical communication, and optical information processing. In order to further improve its performance, this study adopts a first principles calculation method based on density functional theory (DFT), selects Gd3+ as the dopant, and calculates and explores the changes in optical properties of BSO crystals after doping with 1/12, 1/6, and 1/3Gd3+. The calculation results show that the doping of Gd3+ changes the electronic structure of BSO crystals, which is manifested in the emergence of new light absorption and emission characteristics, an increase in carrier concentration, an improvement in conductivity, and an enhancement of crystal polarization ability in optical properties. In addition, doping with Gd3+ increases the light transmission rate and reduces energy loss of BSO crystals, while releasing more energy during electron band transitions, effectively improving the luminescence performance of BSO crystals. The theoretical research in this article provides an important theoretical basis for understanding the influence of Gd3+ doping on the optical properties of BSO, and by optimizing the ratio of Gd3+, the optical properties of BSO can be further regulated, opening up new possibilities for its application in optoelectronic devices.http://www.sciencedirect.com/science/article/pii/S266702242400327XBi4Si3O12Gd3+First principlesOptical propertiesDensity functional theory |
| spellingShingle | Yan Huang Xuefeng Xiao Yan Zhang Jiashun Si Shuaijie Liang Qingyan Xu Huan Zhang Lingling Ma Cui Yang Xuefeng Zhang Jiayue Xu Tian Tian Hui Shen Optical properties of Gd3+ doped bismuth silicate crystals based on first principles Chemical Physics Impact Bi4Si3O12 Gd3+ First principles Optical properties Density functional theory |
| title | Optical properties of Gd3+ doped bismuth silicate crystals based on first principles |
| title_full | Optical properties of Gd3+ doped bismuth silicate crystals based on first principles |
| title_fullStr | Optical properties of Gd3+ doped bismuth silicate crystals based on first principles |
| title_full_unstemmed | Optical properties of Gd3+ doped bismuth silicate crystals based on first principles |
| title_short | Optical properties of Gd3+ doped bismuth silicate crystals based on first principles |
| title_sort | optical properties of gd3 doped bismuth silicate crystals based on first principles |
| topic | Bi4Si3O12 Gd3+ First principles Optical properties Density functional theory |
| url | http://www.sciencedirect.com/science/article/pii/S266702242400327X |
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