Finite temperature studies of Te adsorption on Si(0 0 1)
Author
Sen, P.
Çıracı, Salim
Batra, I. P.
Grein, C. H.
Sivananthan, S.
Date
2002Source Title
Surface Science
Print ISSN
0039-6028
Publisher
Elsevier
Volume
519
Issue
1-2
Pages
79 - 89
Language
English
Type
ArticleItem Usage Stats
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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.
Keywords
AdatomsDensity functional calculations
Growth
Molecular dynamics
Silicon
Surface relaxation and reconstruction
Chemical bonds
Dimers
Molecular dynamics
Monolayers
Probability density function
Relaxation processes
Silicon
Surface properties
Tellurium
Thermal effects
Adatoms
Adsorption