Exploration of the structural and optical properties of a red-emitting phosphor K2TiF6:Mn4+

doi:10.1088/1674-1056/28/1/017107

中国物理B ›› 2019, Vol. 28 ›› Issue (1): 17107-017107.doi: 10.1088/1674-1056/28/1/017107

• CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES • 上一篇下一篇

Exploration of the structural and optical properties of a red-emitting phosphor K₂TiF₆:Mn⁴⁺

Xi-Long Dou(豆喜龙), Xiao-Yu Kuang(邝小渝), Xin-Xin Xia(夏欣欣), Meng Ju(巨濛)

1 Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China;
2 School of Physical Science and Technology, Southwest University, Chongqing 400715, China

收稿日期:2018-10-10 修回日期:2018-11-20 出版日期:2019-01-05 发布日期:2019-01-05
通讯作者: Xiao-Yu Kuang, Meng Ju E-mail:scu_kuang@163.com;mengju@swu.edu.cn
基金资助:
Project supported by the National Natural Science Foundation of China (Grant No. 11574220), Fundamental Research Funds for the Central Universities, China (Grant No. SWU118055), and the Special Program for Applied Research on Super Computation of the NSFC-Guangdong Joint Fund (the second phase), China.

Exploration of the structural and optical properties of a red-emitting phosphor K₂TiF₆:Mn⁴⁺

Xi-Long Dou(豆喜龙)¹, Xiao-Yu Kuang(邝小渝)¹, Xin-Xin Xia(夏欣欣)¹, Meng Ju(巨濛)²

1 Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China;
2 School of Physical Science and Technology, Southwest University, Chongqing 400715, China

Received:2018-10-10 Revised:2018-11-20 Online:2019-01-05 Published:2019-01-05
Contact: Xiao-Yu Kuang, Meng Ju E-mail:scu_kuang@163.com;mengju@swu.edu.cn
Supported by:
Project supported by the National Natural Science Foundation of China (Grant No. 11574220), Fundamental Research Funds for the Central Universities, China (Grant No. SWU118055), and the Special Program for Applied Research on Super Computation of the NSFC-Guangdong Joint Fund (the second phase), China.

摘要/Abstract

摘要：

The exploration of the appropriate red phosphor with good luminescence properties is an important issue in the development of current white light-emitting diode (WLED) devices. Transition metal Mn-doped compounds are fascinating luminescent materials. Herein, we performed a systematic theoretical study of the microstructure and optical properties of K₂TiF₆:Mn⁴⁺ using the CALYPSO structure search method in combination with first-principles calculations. We uncovered a novel structure of K₂TiF₆:Mn⁴⁺ with space group P-3m1 symmetry, where the impurity Mn⁴⁺ ions are accurately located at the center of the MnF₆ octahedra. Based on our developed complete energy matrix diagonalization (CEMD) method, we calculated transition lines for ²E_g→⁴A₂, ⁴A₂→⁴T₂, and ⁴A₂→⁴T₂ at 642 nm, 471 nm, and 352 nm, respectively, which are in good agreement with the available experimental data. More remarkably, we also found another transition (⁴A₂→²T₂) that lies at 380 nm, which should be a promising candidate for laser action.

关键词: crystal structures, first-principles calculations, K₂TiF₆

Abstract:

Key words: crystal structures, first-principles calculations, K₂TiF₆

中图分类号: (Density functional theory, local density approximation, gradient and other corrections)

71.15.Mb

71.20.-b (Electron density of states and band structure of crystalline solids) 61.50.-f (Structure of bulk crystals)

豆喜龙, 邝小渝, 夏欣欣, 巨濛. Exploration of the structural and optical properties of a red-emitting phosphor K₂TiF₆:Mn⁴⁺[J]. 中国物理B, 2019, 28(1): 17107-017107.

Xi-Long Dou(豆喜龙), Xiao-Yu Kuang(邝小渝), Xin-Xin Xia(夏欣欣), Meng Ju(巨濛). Exploration of the structural and optical properties of a red-emitting phosphor K₂TiF₆:Mn⁴⁺[J]. Chin. Phys. B, 2019, 28(1): 17107-017107.

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Exploration of the structural and optical properties of a red-emitting phosphor K₂TiF₆:Mn⁴⁺

Exploration of the structural and optical properties of a red-emitting phosphor K₂TiF₆:Mn⁴⁺

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