化工新型材料

化工新型材料 ›› 2025, Vol. 53 ›› Issue (8) : 181-186. DOI: 10.19817/j.cnki.issn1006-3536.2025.08.032

科学研究

红色荧光粉Sr₂Si₅N₈∶Eu²⁺的结构与性能及第一性原理计算研究

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Study on the crystal structure,properties and first-principles calculation of red phosphor Sr₂Si₅N₈∶Eu²⁺

Lin Ying¹, Gao Teng², Wu Junying², Zhuang Naifeng², Chen Wenjie³

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Received		Published
2024-07-29		2025-08-20
Issue Date	Revised Date
2025-08-15	2024-07-29

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摘要

运用高温固相法合成掺铕的氮化物荧光粉Sr₂Si₅N₈∶Eu²⁺。采用X射线衍射仪、能谱仪、荧光光谱仪对合成样品的结构、发光性能等进行研究,利用Rietveld方法对其结构精修,并计算了Sr_1.84Si₅N₈∶Eu²⁺_0.16的色坐标、色纯度和色温。结果表明:该荧光粉的色坐标为(0.6287,0.3708),落在红光区域,计算得到Sr_1.84Si₅N₈∶Eu²⁺_0.16的色纯度高达100%,具有非常高的纯度,相关色温为2021K,属于暖色光。该荧光粉在298～473K范围内表现出良好的热稳定性,活化能为0.14eV。通过第一性原理计算可知Sr₂Si₅N₈和Sr₂Si₅N₈∶Eu²⁺均为间接带隙结构,Eu的掺杂会在Sr₂Si₅N₈的导带与价带之间产生新的能级,从而充当中间能级的作用,新出现的能级为Eu的4f态。

Abstract

Europium-doped nitride phosphor Sr₂Si₅N₈∶Eu²⁺ was synthesized by high-temperature solid-state method.The structure and luminescent properties of the synthesized samples were studied by X-ray powder diffraction,energy dispersive spectrometer and fluorescence spectrometer.The Rietveld method was used to refine the structure,and the color coordinates,color purity,and color temperature of Sr_1.84Si₅N₈∶Eu²⁺_0.16 were calculated.The results showed that the color coordinates of this phosphor were (0.6287,0.3708),which fell in the red light region.The calculated color purity of Sr_1.84Si₅N₈∶Eu²⁺_0.16 was as high as 100%,indicating a very high purity.The correlated color temperature was 2021K,belonging to warm light.The phosphor exhibited good thermal stability in the range of 298～473K,with an activation energy of 0.14eV.Through first-principle calculation,it was found that both Sr₂Si₅N₈和Sr₂Si₅N₈∶Eu²⁺ were indirect bandgap structures,and the doping of Eu could generate new energy levels between the conduction band and the valence band of Sr₂Si₅N₈,thus acting as intermediate energy levels,and the newly appeared energy level was the 4f state of Eu.

关键词

Sr₂Si₅N₈∶Eu²⁺ / XRD-Rietveld结构精修 / 发光性能 / 第一性原理计算

Key words

Sr₂Si₅N₈∶Eu²⁺ / XRD-Rietveld structure refinement / luminescence properties / first-principles calculations

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红色荧光粉Sr₂Si₅N₈∶Eu²⁺的结构与性能及第一性原理计算研究[J]. 化工新型材料, 2025, 53(8): 181-186 DOI:10.19817/j.cnki.issn1006-3536.2025.08.032

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