Optical properties of Gd3+ doped bismuth silicate crystals based on first principles

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

Chemical Physics Impact (Jun 2025)

Optical properties of Gd3+ doped bismuth silicate crystals based on first principles

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

Affiliations

Yan Huang: 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 China
Xuefeng Xiao: 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 China; Corresponding author.
Yan Zhang: 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 China
Jiashun Si: 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 China
Shuaijie Liang: 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 China
Qingyan Xu: 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 China
Huan Zhang: 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 China
Lingling Ma: 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 China
Cui Yang: 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 China
Xuefeng Zhang: Key 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 China
Jiayue Xu: School of Materials Science and Engineering, Shanghai Institute of Technology, Shanghai 201418, PR China
Tian Tian: School of Materials Science and Engineering, Shanghai Institute of Technology, Shanghai 201418, PR China
Hui Shen: School of Materials Science and Engineering, Shanghai Institute of Technology, Shanghai 201418, PR China

Journal volume & issue: Vol. 10
p. 100783

Abstract

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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.

Published in Chemical Physics Impact

ISSN: 2667-0224 (Online)
Publisher: Elsevier
Country of publisher: Netherlands
LCC subjects: Science: Physics; Science: Chemistry
Website: https://www.journals.elsevier.com/chemical-physics-impact/

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