Abstract:
Molecular dynamics computer simulations have been perfonned to study the character of disordering of atom configurations in Si surface layers. The relaxation of free Si surface was investigated. The main structural parameters were calculated, such as a distribution of angles between chemical bonds, the density of dangling bonds, structural peculiarities of Si surface layers and radiation effects. It was concluded that Si surface at real conditions is a disordered phase similar to a-Si [1].
Description:
[1] Chadi D.J. (1979) Dimer configurations at Si surface. Phys. Rev. Lett. 43, 43
[2] Zhu Z., Shima N., Tsukada V. (1989) New types of dimers in Si. Phys. Rev. B 40,11868
[3] Dabrovski J., Scheffler V. (1992) Transitions between dimer configurations in Si. Appl. Surf. Sci.
56 -58, 15
[4] Alien M.P., Tildesley D.J. (1987) Computer simulations in liquids. Oxford University Press,
Oxford
[5] Keating P.N. (1966) Interatomic potential in Si. Phys. Rev. 145, 637
[6] Stillinger F.H., Weber T.A. (1985) New interatomic potential for Si. Phys. Rev. B 31, 52-62
[7] Blochi P.E., Smargiassi E., Car R., Laks D.B., S.T. (1993) Pantelides ab initio calculations of Si
electronic structure. Phys. Rev. Lett. 70, 2435
[8] Jacobs P.W., Kiv A.E., Balabay R.M. et al. (1998) RAU Sci. Rep. Computer modelling & New
Technologies 2, 15-20
[9] Kiv A.E., Kovalchuk V.V., Yanchuk V.A. (1989) H adsorption by disordered Si clusters. Phys. Stat.
Sol.(b) 156, K101-K104
[10] Britavskaya E.P., Chislov V.V., Kiv A.E. et al. (1995) Surface disordered phase in semiconductors.
Ukr. Phys. J. 40, 698-701
