Luminescence and density functional theory (DFT) calculation of undoped nitridosilicate phosphors for light-emitting diodes

Chiao Wen Yeh, Yun Ping Liu, Zhi Ren Xiao, Yin Kuo Wang, Shu Fen Hu*, Ru Shi Liu

*此作品的通信作者

研究成果: 雜誌貢獻期刊論文同行評審

15 引文 斯高帕斯(Scopus)

摘要

Undoped nitridosilicates that contain a Si-Si bond, SrSi 6N 8 and SrSi 6N 7.95O 0.05, were successfully synthesized by gas-pressure sintering (GPS). Both newly discovered nitridosilicates SrSi 6N 8 and SrSi 6N 7.95O 0.05 were found to exhibit a blue emission (452 nm) under UV excitation (370 nm). Additionally, SrSi 6N 7.95O 0.05 emits a red emission (652 nm) under blue excitation (460 nm). Based on density functional theory (DFT) calculations from first principles, the electronic structure of a N-vacancy caused a Si extended system in SrSi 6N 8 and SrSi 6N 7.95O 0.05. This phenomenon is predicted using the calculated 2.75 eV (452 nm) energy gap between the 3p-orbitals and the 4s-orbitals of Si, which is consistent with the main peak associated with the emission band and the O-replacement defect system (SrSi 6N 7.95O 0.05) from a separation of 1.98 eV (652 nm) for the energy gap between the 3s-orbitals and the 2p-orbitals of O.

原文英語
頁(從 - 到)5828-5834
頁數7
期刊Journal of Materials Chemistry
22
發行號12
DOIs
出版狀態已發佈 - 2012 三月 28

ASJC Scopus subject areas

  • 化學 (全部)
  • 材料化學

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