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A first principles study of sub-monolayer Ge on Si(001)

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. Green open access

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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.ucl.ac.uk/id/eprint/9252
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