Stoichiometric Defects in Silicon Carbide

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	Stoichiometric Defects in Silicon Carbide
	T. Liao; O. N. Bedoya-Martinez; G. Roma
	2010
发表期刊	Journal of Physical Chemistry C
ISSN	1932-7447
卷号	114 期号:51 页码:22691-22696
摘要	Defect structures showing odd-membered rings are known features of several tetrahedral semiconductors as well as carbon nanostructures; examples of them are bond defects in crystalline and amorphous silicon, Stone Wales defects in fullerenes and carbon nanotubes, and the core structure of partial dislocations in some tetrahedral semiconductors. We investigate, using Density Functional Theory, two types of stoichiometry-onserving defects, which we call SCD and antiSCD and which are metastable structures presenting five- and seven-membered rings, both in the cubic and in the hexagonal 4H-SiC polytypes. We also investigate the annealing properties of the two mentioned variants and find that one of them (SCD) easily disappears, turning back to a normal site, while the other (antiSCD) transforms to an antisite pair, overcoming a barrier of 0.21 eV. The very short lifetimes at ambient conditions explain why those defects have not been observed up to now, but they suggest they should be observable at very low temperature, and we provide local vibrational modes to facilitate their identification.
部门归属	[liao, ting; bedoya-martinez, olga natalia; roma, guido] cea, den, serv rech met phys, f-91191 gif sur yvette, france. [liao, ting] chinese acad sci, inst met res, shenyang natl lab mat sci, high performance ceram div, shenyang 110016, peoples r china. [liao, ting] chinese acad sci, grad sch, beijing 100039, peoples r china.;roma, g (reprint author), cea, den, serv rech met phys, f-91191 gif sur yvette, france;guido.roma@cea.fr
关键词	Generation
URL	查看原文
WOS记录号	WOS:000285447000046
引用统计	被引频次：6[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/321006/31260
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	T. Liao,O. N. Bedoya-Martinez,G. Roma. Stoichiometric Defects in Silicon Carbide[J]. Journal of Physical Chemistry C,2010,114(51):22691-22696.
APA	T. Liao,O. N. Bedoya-Martinez,&G. Roma.(2010).Stoichiometric Defects in Silicon Carbide.Journal of Physical Chemistry C,114(51),22691-22696.
MLA	T. Liao,et al."Stoichiometric Defects in Silicon Carbide".Journal of Physical Chemistry C 114.51(2010):22691-22696.