Binding and diffusion of a Si adatom around type B steps on Si(001)c(4x2)

被引:13
作者
Wang, J
Drabold, DA
Rockett, A
机构
[1] UNIV ILLINOIS, MAT RES LAB, URBANA, IL 61801 USA
[2] UNIV ILLINOIS, DEPT MAT SCI & ENGN, URBANA, IL 61801 USA
[3] OHIO UNIV, DEPT PHYS & ASTRON, ATHENS, OH 45701 USA
基金
美国国家科学基金会;
关键词
atomistic dynamics; density functional calculations; silicon;
D O I
10.1016/0039-6028(95)00806-3
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
Maps of the binding energy of an adatom on Si(001) c(4 x 2) around the nonbonded and bonded type B surface steps are presented. The results suggest that the nonbonded type B step should accumulate adatoms rapidly both from above and below. The energy barrier to cross the nonbonded step is similar to 0.2 eV greater than for diffusion on the flat surface. The binding sites along the nonbonded step edge are similar to those on the Bat surface but are paired and connected by a low-energy diffusion pathway that may facilitate formation of dimers along the step edge. The bonded step attracts adatoms similar to 0.5+/-0.2 eV more strongly than any other site on the surface. However, these sites are relatively inaccessible due to surrounding high energy barriers. Based on the results, the upper side of the bonded step should be repulsive to adatoms. The diffusion barrier for adatoms approaching the step rises and the binding sites become less favorable there. Hence, growth of the bonded step is probably much slower than the nonbonded step, which explains its observed predominance on Si(001) surfaces.
引用
收藏
页码:251 / 257
页数:7
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