Theoretical Research on Ground State of 3d Transition Metal Ions in Inorganic Compounds and Their Charge Transition Tendencies

QU Bing-yan; WANG Lei

doi:10.37188/CJL.20220222

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Theoretical Research on Ground State of 3d Transition Metal Ions in Inorganic Compounds and Their Charge Transition Tendencies

Cover Story | 更新时间：2023-02-13

- Theoretical Research on Ground State of 3d Transition Metal Ions in Inorganic Compounds and Their Charge Transition Tendencies
  增强出版
- Chinese Journal of Luminescence Vol. 43, Issue 12, Pages: 1815-1822(2022)
- 作者机构：
  
  合肥工业大学材料科学与工程学院，安徽合肥　230009
- 作者简介：
- 基金信息：
  
  the Fundamental Research Funds for the Central Universities(JZ2020HGTB0036);National Natural Science Foundation of China(51302059;11404085);Natural Science Foundation of Anhui Province（1708085ME121(1708085ME121)
- DOI：10.37188/CJL.20220222
  CLC： O482.31
- Published：05 December 2022，
  
  Received：16 June 2022，
  
  Revised：04 July 2022，
- 稿件说明：
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屈冰雁,王雷.3d过渡金属离子在无机化合物中的基态能级及变价趋势理论探索[J].发光学报,2022,43(12):1815-1822.

QU Bing-yan,WANG Lei.Theoretical Research on Ground State of 3d Transition Metal Ions in Inorganic Compounds and Their Charge Transition Tendencies[J].Chinese Journal of Luminescence,2022,43(12):1815-1822.
屈冰雁,王雷.3d过渡金属离子在无机化合物中的基态能级及变价趋势理论探索[J].发光学报,2022,43(12):1815-1822. DOI： 10.37188/CJL.20220222.

QU Bing-yan,WANG Lei.Theoretical Research on Ground State of 3d Transition Metal Ions in Inorganic Compounds and Their Charge Transition Tendencies[J].Chinese Journal of Luminescence,2022,43(12):1815-1822. DOI： 10.37188/CJL.20220222.

摘要

3d过渡金属（3d⁃TM， Transition metal，原子序数21~30）离子在无机发光材料领域展示了广阔的应用前景。通常，3d⁃TM离子在化合物中容易变价且其基态位置难以确定，这成为当前3d⁃TM离子激活发光材料智能设计的难点。本文综述了3d⁃TM离子在无机化合物中的光谱数据和第一性原理计算的光学转变能级，总结了3d-TM离子基态在无机化合物中的演化规律，给出了3d⁃TM离子在化合物中的变价趋势和物理本质。最后，结合以上电子结构信息，对3d⁃TM离子激活发光材料的设计方式进行了展望。

Abstract

3d transition metal（3d-TM） activated phosphors exhibit great potential applications in relevant fields. Generally， how to determine the ground state position of 3d-TM ion and engineer their valence state is significantly important in designing phosphor with target properties. This article reviews the spectroscopic data and optical transition levels of 3d-TM activated phosphors. Combining with the first-principle calculations， the evolution principle of the 3d-TM ground state in compounds is summarized. The charge transition tendencies and their theoretical understanding is revealed. Finally， the future design methods are prospected with above principles.

关键词

3d过渡金属离子基态能级发光性质调控

Keywords

3d transition metal ionsground state energy levelluminescence property engineering

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