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Journal of Materials Science

, Volume 44, Issue 23, pp 6416–6422 | Cite as

Effect of interstitial lithium atom on crystal and electronic structure of silicon oxynitride

  • Bin Liu
  • Jingyang WangEmail author
  • Fangzhi Li
  • Hongqiang Nian
  • Yanchun Zhou
Article

Abstract

Plane-wave pseudopotential total energy method was used to calculate the effects of impurity Li atom on crystal structure, electronic and dielectric properties of Si2N2O. It is proved that Li atom prefers to occupy interstitial site than to substitute the Si atomic site. In addition, the presence of interstitial Li atom leads to relaxation of internal coordinates of Si, N, and O atoms, and bring out a different X-ray diffraction (XRD) pattern compared with that of a pure Si2N2O. The result is helpful to understand the diversity of experimental XRD data for Si2N2O sintered with and without Li2O additive. The theoretical polycrystalline dielectric constant of Li-doped Si2N2O is larger than that of a pure one, which can be attributed to a reduction of band gap. The mechanism is that interstitial Li atom provides extra electronic states at the bottom of conductive band.

Keywords

Li2O Interstitial Site Lithium Atom LaPO4 Silicon Oxynitride 

Notes

Acknowledgements

This work was supported by the National Outstanding Young Scientist Foundation for Y C Zhou, and the Natural Sciences Foundation of China under Grant Nos. 50672102 and 50772114.

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Copyright information

© Springer Science+Business Media, LLC 2009

Authors and Affiliations

  • Bin Liu
    • 1
    • 2
  • Jingyang Wang
    • 1
    • 3
    Email author
  • Fangzhi Li
    • 1
    • 2
  • Hongqiang Nian
    • 1
    • 2
  • Yanchun Zhou
    • 1
  1. 1.Shenyang National Laboratory for Materials ScienceInstitute of Metal Research, Chinese Academy of SciencesShenyangChina
  2. 2.Graduate School of Chinese Academy of SciencesBeijingChina
  3. 3.High-performance Ceramic Division, Institute of Metal Research, Chinese Academy of SciencesShenyangChina

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