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Finite temperature studies of Te adsorption on Si(0 0 1)

Authors :
Sen, P.
Çıracı, Salim
Batra, I. P.
Grein, C. H.
Sivananthan, S.
Çıracı, Salim
Source :
Surface Science
Publication Year :
2002
Publisher :
Elsevier, 2002.

Abstract

We perform first principles density functional calculations to investigate the adsorption of Te on the Si(0 0 1) surface from low coverage up to a monolayer coverage. At low coverage, a Te atom is adsorbed on top of the Si surface dimer bond. At higher coverages, Te atoms adsorption causes the Si-Si dimer bond to break, lifting the (2 × 1) reconstruction. We find no evidence of the Te-Te dimer bond formation as a possible source of the (2 × 1) reconstruction at a monolayer coverage. Finite temperature ab initio molecular dynamics calculations show that Te covered Si(0 0 1) surfaces do not have any definitive reconstruction. Vibrations of the bridged Te atoms in the strongly anharmonic potentials prevent the reconstruction structure from attaining any permanent, two-dimensional periodic geometry. This explains why experiments attempting to find a definite model for the reconstruction reached conflicting conclusions. © 2002 Elsevier Science B.V. All rights reserved.

Details

Language :
English
Database :
OpenAIRE
Journal :
Surface Science
Accession number :
edsair.od......3533..7ee394a1648ab28e7636e9d31c66a71d