Luminescence Mechanism of Bi<sup>3+</sup> Doped Materials: First Principles Studies

LOU Bi-bo; YIN Min

doi:10.37188/CJL.20220245

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Luminescence Mechanism of Bi³⁺ Doped Materials: First Principles Studies

Invited Paper | 更新时间：2023-02-13

- Luminescence Mechanism of Bi³⁺ Doped Materials: First Principles Studies
  增强出版
- Chinese Journal of Luminescence Vol. 43, Issue 9, Pages: 1446-1458(2022)
- 作者机构：
  
  1.重庆邮电大学光电工程学院，重庆　400065
  2.中国科学技术大学物理学院，安徽合肥　230026
- 作者简介：
- 基金信息：
  
  National Natural Science Foundation of China(52161135110;11974338);China⁃Poland Intergovernmental Science and Technology Cooperation Program（2020［15］/10）
- DOI：10.37188/CJL.20220245
  CLC： O482.31
- Published：05 September 2022，
  
  Received：17 June 2022，
  
  Revised：05 July 2022，
- 稿件说明：
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楼碧波,尹民.Bi³⁺掺杂体系的发光机理：第一性原理研究[J].发光学报,2022,43(09):1446-1458.

LOU Bi-bo,YIN Min.Luminescence Mechanism of Bi³⁺ Doped Materials: First Principles Studies[J].Chinese Journal of Luminescence,2022,43(09):1446-1458.
楼碧波,尹民.Bi³⁺掺杂体系的发光机理：第一性原理研究[J].发光学报,2022,43(09):1446-1458. DOI： 10.37188/CJL.20220245.

LOU Bi-bo,YIN Min.Luminescence Mechanism of Bi³⁺ Doped Materials: First Principles Studies[J].Chinese Journal of Luminescence,2022,43(09):1446-1458. DOI： 10.37188/CJL.20220245.

摘要

随基质材料的不同，Bi

离子可以产生深紫外、可见乃至近红外区域的发光，经常被用作各类发光材料中的激活离子。对Bi

掺杂的能级结构和发光机理研究有助于新型发光材料的设计和性能改进。本文对近期开展的第一性原理计算的相关方法和结果进行分析总结，讨论了Bi

掺杂体系基态和激发态的局域结构和电子结构共性，借助位形坐标图分析讨论了该类材料激发、弛豫以及发射的动力学过程。所研究的激发态主要涵盖了Bi

的6s

电子组态、配体⁃掺杂离子电荷迁移态6s

加束缚空穴、金属⁃金属电荷迁移态6s

加束缚电子以及电子在离子对间迁移形成的Bi

⁃Bi

离子对等4种类型。全文力图从Bi

光谱学特征的实验指认出发，通过总结各种发光过程的物理图像及理论描述，以若干代表性例子作为依托，展示有关理论和计算对实验现象的分析和指引作用。同时，也简要讨论了发光中心局域结构、基质带隙、缺陷能级等与Bi

离子发光性质之间的联系。

Abstract

The trivalent bismuth ions can produce， depending on the host， luminescence in deep ultraviolet， visible and even near-infrared wavelengths， which are often adopted as activators for various luminescent materials. The theoretical studies on energy level structures and the luminescence mechanism of Bi

dopants can support the design and performance improvement of new luminescent materials. Here， after providing a brief summary of the calculation methods developed and the formula derived to bridge the data from calculations based on density functional theory， we presented the theoretical results from the first-principles calculations on several prototype systems and provided an interpretation of the reported experimental results. The configurational coordinate diagrams with structures and energies from first-principles calculations played a central role in the analyses. Four different types of excited states of Bi

ions are covered： the internal excitation of 6s

electron configuration， the ligand-dopant charge transfer excitation of 6s

plus a localized hole， the metal to metal charge transfer excitation of 6s

plus a bound electron， and the inter-valent Bi

-Bi

state as an excited state of a Bi

pair. Great efforts have been done to provide detailed quantitative predictions on the spectroscopy of Bi

ions in solids. The results clearly show the role played by theoretical studies in designing and optimizing novel luminescent materials. In addition， the relationship of luminescent properties of Bi

ions with local coordination environment of dopant centers， band gap of hosts and defect levels was briefly discussed.

关键词

第一性原理Bi3+离子光致发光激发态

Keywords

first-principlesBi3+ ionsphotoluminescenceexcited states

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⁰

Luminescence Mechanism of Bi3+ Doped Materials: First Principles Studies

DOI：10.37188/CJL.20220245

摘要

Abstract

关键词

Keywords

references

Luminescence Mechanism of Bi³⁺ Doped Materials: First Principles Studies