Electronic Structure Descriptor for the Discovery of Narrow-Band Red-Emitting Phosphors

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• 作者：Zhenbin Wang ; Iek-Heng Chu ; Fei Zhou ; Shyue Ping Ong
• 刊名：Chemistry of Materials
• 出版年：2016
• 出版时间：June 14, 2016
• 年：2016
• 卷：28
• 期：11
• 页码：4024-4031
• 全文大小：392K
• 年卷期：0
• ISSN：1520-5002

文摘

Narrow-band red-emitting phosphors are a critical component of phosphor-converted light-emitting diodes for highly efficient illumination-grade lighting. In this work, we report the discovery of a quantitative descriptor for narrow-band Eu²⁺-activated emission identified through a comparison of the electronic structures of known narrow-band and broad-band phosphors. We find that a narrow emission bandwidth is characterized by a large splitting of more than 0.1 eV between the two highest Eu²⁺ 4f⁷ bands. By incorporating this descriptor in a high-throughput first-principles screening of 2259 nitride compounds, we identify five promising new nitride hosts for Eu²⁺-activated red-emitting phosphors that are predicted to exhibit good chemical stability, thermal quenching resistance, and quantum efficiency, as well as narrow-band emission. Our findings provide important insights into the emission characteristics of rare-earth activators in phosphor hosts and a general strategy to the discovery of phosphors with a desired emission peak and bandwidth.