Oviedo, J;
Bowler, DR;
Gillan, MJ;
(2002)
A first principles study of sub-monolayer Ge on Si(001).
SURF SCI
, 515
(2-3)
483 - 490.
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Abstract
Experimental observations of heteroepitaxial growth of Ge on Si(001) show a (2 x n) reconstruction for submonolayer coverages, with dimer rows crossed by missing-dimer trenches. We present first-principles density-functional calculations designed to elucidate the energetics and relaxed geometries associated with this reconstruction. We also address the problem of how the formation energies of reconstructions having different stoichiometries should be compared. The calculations reveal a strong dependence of the formation energy of the missing-dimer trenches on spacing n, and demonstrate that this dependence stems almost entirely from elastic relaxation. The results provide a natural explanation for the experimentally observed spacings in the region of n similar or equal to 8. (C) 2002 Elsevier Science B.V. All rights reserved.
| Type: | Article |
|---|---|
| Title: | A first principles study of sub-monolayer Ge on Si(001) |
| Open access status: | An open access version is available from UCL Discovery |
| Keywords: | density functional calculations, surface stress, silicon, germanium, semiconductor-semiconductor thin film structures, TOTAL-ENERGY CALCULATIONS, BY-LAYER GROWTH, SI(100) SURFACE, COVERED SI(001), DIMER, EPITAXY, STRESS, GAS, NUCLEATION, MICROSCOPY |
| UCL classification: | UCL UCL > Provost and Vice Provost Offices > UCL BEAMS UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Physics and Astronomy |
| URI: | https://discovery-pp.ucl.ac.uk/id/eprint/9252 |
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