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

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	Effect of interstitial lithium atom on crystal and electronic structure of silicon oxynitride
	B. Liu; J. Y. Wang; F. Z. Li; H. Q. Nian; Y. C. Zhou
	2009
发表期刊	Journal of Materials Science
ISSN	0022-2461
卷号	44 期号:23 页码:6416-6422
摘要	Plane-wave pseudopotential total energy method was used to calculate the effects of impurity Li atom on crystal structure, electronic and dielectric properties of Si(2)N(2)O. 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 Si(2)N(2)O. The result is helpful to understand the diversity of experimental XRD data for Si(2)N(2)O sintered with and without Li(2)O additive. The theoretical polycrystalline dielectric constant of Li-doped Si(2)N(2)O 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.
部门归属	[wang, jingyang] chinese acad sci, inst met res, high performance ceram div, shenyang 110016, peoples r china. [liu, bin; wang, jingyang; li, fangzhi; nian, hongqiang; zhou, yanchun] chinese acad sci, inst met res, shenyang natl lab mat sci, shenyang 110016, peoples r china. [liu, bin; li, fangzhi; nian, hongqiang] chinese acad sci, grad sch, beijing 100039, peoples r china.;wang, jy (reprint author), chinese acad sci, inst met res, high performance ceram div, shenyang 110016, peoples r china;jywang@imr.ac.cn
关键词	Optical-properties Si2n2o Nitride Dioxide State Phase
URL	查看原文
WOS记录号	WOS:000270385100026
引用统计	被引频次：9[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/32063
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	B. Liu,J. Y. Wang,F. Z. Li,et al. Effect of interstitial lithium atom on crystal and electronic structure of silicon oxynitride[J]. Journal of Materials Science,2009,44(23):6416-6422.
APA	B. Liu,J. Y. Wang,F. Z. Li,H. Q. Nian,&Y. C. Zhou.(2009).Effect of interstitial lithium atom on crystal and electronic structure of silicon oxynitride.Journal of Materials Science,44(23),6416-6422.
MLA	B. Liu,et al."Effect of interstitial lithium atom on crystal and electronic structure of silicon oxynitride".Journal of Materials Science 44.23(2009):6416-6422.