Extended Si {311} defects

被引:80
作者
Kim, JN
Wilkins, JW
Khan, FS
Canning, A
机构
[1] OHIO STATE UNIV, DEPT PHYS, COLUMBUS, OH 43210 USA
[2] OHIO STATE UNIV, DEPT ELECT ENGN, COLUMBUS, OH 43210 USA
[3] EPFL, PSE, CRAY RES SWIZERLAND, LAUSANNE, SWITZERLAND
关键词
D O I
10.1103/PhysRevB.55.16186
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
We perform total-energy calculations based on the tight-binding Hamiltonian scheme (i) to study the structural properties and energetics of the extended {311} defects depending upon their dimensions and interstitial concentrations and (ii) to find possible mechanisms of interstitial capture by and release from the {311} defects. The generalized orbital-based linear-scaling method implemented on the Gray T3D is used for supercell calculations of large-scale systems containing more than 1000 Si atoms. We investigate the {311} defects systematically from few-interstitial clusters to planar defects. For a given defect configuration, constant-temperature molecular-dynamics simulations are performed at 300-600 K for about 1 psec to avoid trapping in the local minima of the atomic structures with small energy barriers. We find that interstitial chain structures along the [011] direction an stable interstitial defects with respect to isolated interstitials. The interstitial chains provide basic building blocks of the extended {311} defects, i.e., the extended {311} defects are formed by condensation of the interstitial chains side by side in the [233] direction. We find that successive rotations of pairs of atoms in the {011} plane are mechanisms with a relatively small energy barrier for propagation of interstitial chains. These mechanisms, together with the interstitial chain structure, can explain the growth of the {311} defects and related structures such as V-shape bend structures and atomic steps observed in transmission electron microscopy images.
引用
收藏
页码:16186 / 16197
页数:12
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