氮掺杂对Ca2SiO4: Eu2+电子结构和吸收光谱的影响

doi:10.15541/jim20160201

无机材料学报 ›› 2017, Vol. 32 ›› Issue (4): 443-448.DOI: 10.15541/jim20160201

• • 上一篇

氮掺杂对Ca₂SiO₄: Eu²⁺电子结构和吸收光谱的影响

陈海涛^{1, 2}, 黄雪飞¹, 黄维刚¹

(1. 四川大学材料科学与工程技术学院, 成都 610064; 2. 成都师范学院物理与工程技术学院, 成都 611130)

收稿日期:2016-03-30 出版日期:2017-04-20 网络出版日期:2017-03-24
作者简介:CHEN Hai-Tao(1967–), male, professor, PhD. E-mail: chqcht@sina.com

Influence of N Doping on the Electronic Structure and Absorption Spectrum of Ca₂SiO₄: Eu²⁺ Phosphor

CHEN Hai-Tao^{1, 2}, HUANG Xue-Fei¹, HUANG Wei-Gang¹

(1. College of Material Science and Engineering, Sichuan University, Chengdu 610064, China; 2. College of Physics and Engineering, Chengdu Normal University, Chengdu 611130, China)

Received:2016-03-30 Published:2017-04-20 Online:2017-03-24
About author:CHEN Hai-Tao(1967–), male, professor, PhD. E-mail: chqcht@sina.com
Supported by:
National Natural Science Foundation of China (51401135);Foundation of Chengdu Normal University (YJRC2015-1)

摘要/Abstract

摘要：

运用密度泛函理论研究了氮掺杂对Ca₂SiO₄: Eu²⁺电子结构和吸收光谱的影响。研究发现: 氮原子在费米面附近提供了多个态, 从而使荧光粉的带隙宽度变窄, 并导致N2p到Eu4f的带间能量转移。由于围绕激活中心的氮离子的作用, Eu²⁺ 受到较强的电子云重叠和晶体场影响, 从而造成Eu4f和5d态的分裂。因此, 氮掺杂Ca₂SiO₄: Eu²⁺的吸收光谱发生了红移, 在220~470 nm波长范围内吸收更强。

关键词: 氮掺杂, 硅酸盐荧光粉, 发光二极管, 密度泛函理论

Abstract:

The electronic structure and absorption spectrum of Ca₂SiO₄: Eu²⁺ was studied by using density functional theory. It is found that N atoms substituted provide many states around the Femi level, which leads to narrow optical band gap and interband transition originating from N2p to the Eu4f. In the N-doped Ca₂SiO₄: Eu²⁺ phosphor, Eu²⁺ ions experience a strong nephelauxetic effect and crystal field due to the coordinating nitrogen ions around the activated centers, which results in Eu4f and 5d states splitting. Thus, the red-shift of the absorption spectrum and high absorption band in the wavelength of 220-470 nm takes place for the N-doped Ca₂SiO₄: Eu²⁺ phosphor.

Key words: N-impurity, silicate phosphor, light emitting diodes (LEDs), density functional theory (DFT)

中图分类号:

O482

陈海涛, 黄雪飞, 黄维刚. 氮掺杂对Ca₂SiO₄: Eu²⁺电子结构和吸收光谱的影响[J]. 无机材料学报, 2017, 32(4): 443-448.

CHEN Hai-Tao, HUANG Xue-Fei, HUANG Wei-Gang. Influence of N Doping on the Electronic Structure and Absorption Spectrum of Ca₂SiO₄: Eu²⁺ Phosphor[J]. Journal of Inorganic Materials, 2017, 32(4): 443-448.

图/表 8

Fig. 1 Structure of the super-cell of Ca2SiO4: Eu2+ without (a) and with (b) substitution of N atoms for O atoms

Table1 Atomic populations of Ca2SiO4: Eu2+

Case	Eu site	Element	s	p	d	f	Total
1	Ca(1)	O	1.88	5.31	0	0	7.19
		Si	0.68	1.50	0	0	2.18
		Ca	2.18	6.00	0.34	0	8.52
		Eu	2.17	6.24	0.67	7	16.07
2	Ca(2)	O	1.86	5.23	0	0	7.09
		Si	0.70	1.47	0	0	2.17
		Ca	2.14	6.00	0.60	0	8.74
		Eu	2.14	6.13	0.60	7	15.87

Fig. 2 The band structure and TDOS of Ca2SiO4: Eu2+ without (a) and with (b) substitution of N atoms for O atoms for the case

Fig. 3 The band structure and TDOS of Ca2SiO4: Eu2+ without (a) and with (b) substitution of N atoms for O atoms for the case 2

Fig. 4 The PDOS of Ca2SiO4: Eu2+ without (a) and with (b) substitution of N atoms for O atoms for the case 1

Fig. 5 The PDOS of Ca2SiO4: Eu2+ without (a) and with (b) substitution of N atoms for O atoms for the case 2

Fig. 6 The absorption spectra of Ca2SiO4: Eu2+ without (a) and with (b) substitution of N atoms for O atoms for the case 1

Fig. 7 The absorption spectra of Ca2SiO4: Eu2+ without (a) and with (b) substitution of N atoms for O atoms for the case 2

参考文献 17

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氮掺杂对Ca₂SiO₄: Eu²⁺电子结构和吸收光谱的影响

Influence of N Doping on the Electronic Structure and Absorption Spectrum of Ca₂SiO₄: Eu²⁺ Phosphor

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