TY - JOUR
T1 - Influence of ad-dimers on the incorporation of carbon in the Si(100) surface
AU - Sonnet, Ph
AU - Stauffer, L.
AU - Selloni, A.
AU - De Vita, A.
PY - 2003/6/19
Y1 - 2003/6/19
N2 - We present first principle total energy calculations of carbon incorporation in the Si(100) surface in the presence of silicon ad-dimers either parallel or perpendicular to the dimer rows of the clean surface. By modifying the local stress, the ad-dimers are found to make the carbon penetration in the subsurface layers easier. At low coverages (θ < 0.125), carbon atoms are preferentially adsorbed in the third layer directly below an ad-dimer, and the barrier at the crossing of the second layer on the clean surface is strongly reduced or completely vanishes. At higher coverage (0.125 < θ < 0.25), configurations with part of the carbons at the surface and part in the third layer are favored. These tendencies are enhanced with increasing ad-dimer density.
AB - We present first principle total energy calculations of carbon incorporation in the Si(100) surface in the presence of silicon ad-dimers either parallel or perpendicular to the dimer rows of the clean surface. By modifying the local stress, the ad-dimers are found to make the carbon penetration in the subsurface layers easier. At low coverages (θ < 0.125), carbon atoms are preferentially adsorbed in the third layer directly below an ad-dimer, and the barrier at the crossing of the second layer on the clean surface is strongly reduced or completely vanishes. At higher coverage (0.125 < θ < 0.25), configurations with part of the carbons at the surface and part in the third layer are favored. These tendencies are enhanced with increasing ad-dimer density.
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U2 - 10.1103/PhysRevB.67.233305
DO - 10.1103/PhysRevB.67.233305
M3 - Article
AN - SCOPUS:0042244204
SN - 1098-0121
VL - 67
JO - Physical Review B - Condensed Matter and Materials Physics
JF - Physical Review B - Condensed Matter and Materials Physics
IS - 23
ER -