期刊
SURFACE SCIENCE
卷 585, 期 1-2, 页码 17-24出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/j.susc.2005.03.061
关键词
molecular dynamics; density functional calculations; amorphous surfaces; silicon; surface energy; surface stress; surface relaxation and reconstruction
In this study, a combined method of a classical molecular dynamics calculation with the Tersoff potential and an ab initio calculation based on density functional theory has been performed. This combination method can provide quantitative evaluation of the surface energy and surface stress of well-relaxed amorphous silicon in addition to its structure. Using this method, a surface energy of 1.05 +/- 0.14 j/m(2) and a surface stress of 1.5 +/- 1.2 N/m are obtained. This calculation also leads to a new discovery of the microscopic characteristic of a-Si surfaces, which is not revealed through the use of an empirical potential. It is shown that there are two types of threefold coordinated atoms at the surface region; one with p3-like bonding and the other with sp(2) -like bonding. In addition, the investigation indicates that the microstructures of these defects are different from those of a threefold coordinated atom observed in the bulk structure. (c) 2005 Elsevier B.V. All rights reserved.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据