Abstract
A Monte Carlo simulation of Si(001) crystal growth and surface reconstruction during molecular beam epitaxy is described. The simulation is based on the solid-on-solid model and depicts the diamond lattice and surface reconstructions explicitly. Si deposition, surface diffusion, and the formation and reorientation of surface dimer pairs are accounted for. The results indicate that surface dimer formation plays an important role in determining the crystal growth kinetics, which is observed to be a combination of step propagation and two-dimensional island nucleation modes. At least 5 diffusion events per deposited atom and second nearest neighbor interaction energies E2 ≳ kT were required to yield films with mean-square surface roughnesses of ≲ 0.7 monolayer. Decreasing either the diffusion rate or E2 yielded increasingly rough surfaces. Ordered (2 × 1) rows of dimer pairs were observed when a term accounting for the subsurface strain energy interaction between dimers was included. First-order reflected electron intensity calculations for the simulated surfaces showed strong intensity oscillations with a period of 1 monolayer.
| Original language | English (US) |
|---|---|
| Pages (from-to) | 133-150 |
| Number of pages | 18 |
| Journal | Surface Science |
| Volume | 198 |
| Issue number | 1-2 |
| DOIs | |
| State | Published - 1988 |
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ASJC Scopus subject areas
- Condensed Matter Physics
- Surfaces and Interfaces
- Surfaces, Coatings and Films
- Materials Chemistry
Cite this
Monte Carlo simulations of Si(001) growth and reconstruction during molecular beam epitaxy. / Barnett, S. A.; Rockett, A.
In: Surface Science, Vol. 198, No. 1-2, 1988, p. 133-150.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - Monte Carlo simulations of Si(001) growth and reconstruction during molecular beam epitaxy
AU - Barnett, S. A.
AU - Rockett, A.
PY - 1988
Y1 - 1988
N2 - A Monte Carlo simulation of Si(001) crystal growth and surface reconstruction during molecular beam epitaxy is described. The simulation is based on the solid-on-solid model and depicts the diamond lattice and surface reconstructions explicitly. Si deposition, surface diffusion, and the formation and reorientation of surface dimer pairs are accounted for. The results indicate that surface dimer formation plays an important role in determining the crystal growth kinetics, which is observed to be a combination of step propagation and two-dimensional island nucleation modes. At least 5 diffusion events per deposited atom and second nearest neighbor interaction energies E2 ≳ kT were required to yield films with mean-square surface roughnesses of ≲ 0.7 monolayer. Decreasing either the diffusion rate or E2 yielded increasingly rough surfaces. Ordered (2 × 1) rows of dimer pairs were observed when a term accounting for the subsurface strain energy interaction between dimers was included. First-order reflected electron intensity calculations for the simulated surfaces showed strong intensity oscillations with a period of 1 monolayer.
AB - A Monte Carlo simulation of Si(001) crystal growth and surface reconstruction during molecular beam epitaxy is described. The simulation is based on the solid-on-solid model and depicts the diamond lattice and surface reconstructions explicitly. Si deposition, surface diffusion, and the formation and reorientation of surface dimer pairs are accounted for. The results indicate that surface dimer formation plays an important role in determining the crystal growth kinetics, which is observed to be a combination of step propagation and two-dimensional island nucleation modes. At least 5 diffusion events per deposited atom and second nearest neighbor interaction energies E2 ≳ kT were required to yield films with mean-square surface roughnesses of ≲ 0.7 monolayer. Decreasing either the diffusion rate or E2 yielded increasingly rough surfaces. Ordered (2 × 1) rows of dimer pairs were observed when a term accounting for the subsurface strain energy interaction between dimers was included. First-order reflected electron intensity calculations for the simulated surfaces showed strong intensity oscillations with a period of 1 monolayer.
UR - http://www.scopus.com/inward/record.url?scp=0001898974&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=0001898974&partnerID=8YFLogxK
U2 - 10.1016/0039-6028(88)90476-1
DO - 10.1016/0039-6028(88)90476-1
M3 - Article
AN - SCOPUS:0001898974
VL - 198
SP - 133
EP - 150
JO - Surface Science
JF - Surface Science
SN - 0039-6028
IS - 1-2
ER -