Large-scale electronic-structure theory and nanoscale defects formed in cleavage process of silicon

Details Large-scale electronic-structure theory and nanoscale defects formed in cleavage process of silicon Large-scale electronic-structure theory and nanoscale defects formed in cleavage process of silicon

2005-08-11

arxiv.org/abs/cond-mat/0508277v1

Physica B 376-377, pp.975-978 (2006)

Physics

Condensed Matter

Materials Science

4 page 4 figures. A PDF file with better graphics is available at http://fujimac.t.u-tokyo.ac.jp/lses/

Scientific paper

10.1016/j.physb.2005.12.243

Several methods are constructed for large-scale electronic structure calculations. Test calculations are carried out with up to 10^7 atoms. As an application, cleavage process of silicon is investigated by molecular dynamics simulation with 10-nm-scale systems. As well as the elementary formation process of the (111)-(2 x 1) surface, we obtain nanoscale defects, that is, step formation and bending of cleavage path into favorite (experimentally observed) planes. These results are consistent to experiments. Moreover, the simulation result predicts an explicit step structure on the cleaved surface, which shows a bias-dependent STM image.

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