44 research outputs found
Finite temperature studies of Te adsorption on Si(0 0 1)
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
Electronic Structure of Te and As Covered Si(211)
Electronic and atomic structures of the clean, and As and Te covered Si(211)
surface are studied using pseudopotential density functional method. The clean
surface is found to have (2 X 1) and rebonded (1 X 1) reconstructions as stable
surface structures, but no \pi-bonded chain reconstruction. Binding energies of
As and Te adatoms at a number of symmetry sites on the ideal and (2 X 1)
reconstructed surfaces have been calculated because of their importance in the
epitaxial growth of CdTe and other materials on the Si(211) surface. The
special symmetry sites on these surfaces having the highest binding energies
for isolated As and Te adatoms are identified. But more significantly, several
sites are found to be nearly degenerate in binding energy values. This has
important consequences for epitaxial growth processes. Optimal structures
calculated for 0.5 ML of As and Te coverage reveal that the As adatoms dimerize
on the surface while the Te adatoms do not. However, both As and Te covered
surfaces are found to be metallic in nature.Comment: 17 pages, 9 figures, accepted for publication in Phys. Rev.
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Epitaxial growth simulation employing a combined molecular dynamics and Monte Carlo approach
The epitaxial growth of Ge on Si(OO1) is simulated by employing a hybrid approach based on molecular dynamics to describe the initial kinetic behavior of deposited adatoms and Monte Carlo displacements to account for subsequent equilibration. This method is well suited to describe initial nucleation and growth. Stillinger-Weber potentials are employed to describe interatomic interactions