First-principles study of neutral silicon interstitials in 3C-and 4H-SiC

IMR OpenIR

	First-principles study of neutral silicon interstitials in 3C-and 4H-SiC; First-principles study of neutral silicon interstitials in 3C-and 4H-SiC
	T. Liao; G. Roma; J. Y. Wang
	2009 ; 2009
发表期刊	Philosophical Magazine ; Philosophical Magazine
ISSN	1478-6435 ; 1478-6435
卷号	89 期号:26 页码:2271-2284
摘要	The structures and stability of single silicon interstitials in their neutral state are investigated via first principles calculations in 3C- and 4H-SiC. By carefully checking the convergence with Brillouin zone (BZ) sampling and supercell size, we explain the disagreement between previous published results and show that the split interstitial along < 110 > direction and tetrahedrally carbon coordinated structure have competing formation energies in the cubic polytype. A new migration mechanism for the silicon interstitial in the neutral state is presented here, which could be important for the evolution of defect populations in SiC. For 4H-SiC, the most energetically favourable silicon interstitial is found to be the split interstitial configuration I(Sisp < 110 >) but situated in the hexagonal layer. The defect formation energies in 4H-SiC are, in general, larger than those in 3C- SiC, implying that the insertion of silicon interstitial introduces a large lattice distortion to the local coordination environments and affects even the second- or third-nearest neighbours. We also present a comparison between well converged plane-waves calculations and calculations with three localised orbital basis sets; one of them, in spite of providing a reasonable description for bulk properties, is clearly not suitable to describe interstitial defects.; The structures and stability of single silicon interstitials in their neutral state are investigated via first principles calculations in 3C- and 4H-SiC. By carefully checking the convergence with Brillouin zone (BZ) sampling and supercell size, we explain the disagreement between previous published results and show that the split interstitial along < 110 > direction and tetrahedrally carbon coordinated structure have competing formation energies in the cubic polytype. A new migration mechanism for the silicon interstitial in the neutral state is presented here, which could be important for the evolution of defect populations in SiC. For 4H-SiC, the most energetically favourable silicon interstitial is found to be the split interstitial configuration I(Sisp < 110 >) but situated in the hexagonal layer. The defect formation energies in 4H-SiC are, in general, larger than those in 3C- SiC, implying that the insertion of silicon interstitial introduces a large lattice distortion to the local coordination environments and affects even the second- or third-nearest neighbours. We also present a comparison between well converged plane-waves calculations and calculations with three localised orbital basis sets; one of them, in spite of providing a reasonable description for bulk properties, is clearly not suitable to describe interstitial defects.
部门归属	[liao, ting; roma, guido] cea saclay, serv rech met phys, f-91191 gif sur yvette, france. [liao, ting; wang, jingyang] 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 saclay, serv rech met phys, f-91191 gif sur yvette, france;guido.roma@cea.fr ; [liao, ting; roma, guido] cea saclay, serv rech met phys, f-91191 gif sur yvette, france. [liao, ting; wang, jingyang] 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 saclay, serv rech met phys, f-91191 gif sur yvette, france;guido.roma@cea.fr
关键词	Defects Defects Diffusion Diffusion First Principles Calculations First Principles Calculations Silicon Carbide Silicon Carbide Dependence Dependence Defects Defects Systems Systems Order Order
URL	查看原文 ; 查看原文
WOS记录号	WOS:000270841900005 ; WOS:000270841900005
引用统计	被引频次：29[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/321006/32058
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	T. Liao,G. Roma,J. Y. Wang. First-principles study of neutral silicon interstitials in 3C-and 4H-SiC, First-principles study of neutral silicon interstitials in 3C-and 4H-SiC[J]. Philosophical Magazine, Philosophical Magazine,2009, 2009,89, 89(26):2271-2284, 2271-2284.
APA	T. Liao,G. Roma,&J. Y. Wang.(2009).First-principles study of neutral silicon interstitials in 3C-and 4H-SiC.Philosophical Magazine,89(26),2271-2284.
MLA	T. Liao,et al."First-principles study of neutral silicon interstitials in 3C-and 4H-SiC".Philosophical Magazine 89.26(2009):2271-2284.