Role of the interface for the electronic structure of Si quantum dots

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Dirk König, James Rudd, Martin A. Green, and Gavin Conibeer
ARC Photovoltaics Centre of Excellence, The University of New South Wales, Sydney, NSW 2052, Australia

Received 2 October 2007; revised 22 April 2008; published 31 July 2008

Approximantsconsisting of 1–165 Si atoms with complete fluorine (F), hydroxyl(OH), amino (NH₂), methyl (CH₃), and hydrogen (H) termination wereinvestigated by density-functional-Hartree-Fock (DF-HF) ground-state (GS) calculations within the B3LYPhybride functional formalism using a 6–31G(d) Gaussian type molecular-orbital (MO)basis set. With increasing polarity of the Si interface bonds,the highest occupied MO (HOMO)-lowest unoccupied MO (LUMO)-gaps depend lesson quantum confinement but more on the nature of theinterface. The HOMO and LUMO positions are a function ofthe anion/functional group intended to model different dielectric matrices hostingthe Si quantum dot (QD). We discuss the influence ofthe Si interface bond termination on charge transfer and localbreakdown of the MO symmetry. Relating these observations to theratio of interface anions to Si core atoms, we estimatea size range below which the electronic structure of SiQDs is determined exclusively by the nature of the interfacebonds. For Si cores consisting of 10 Si atoms, theinterface governs the electronic structure with quantum confinement competing forcovalent and weak polar interface terminations or being only asecondary effect for strong polar interface terminations. We estimate thatthe interface has a major impact on the electronic structureof Si QDs in Si₃N₄, SiO₂, or fluorides to aSi core size of ca. 1330 atoms.

URL:	http://link.aps.org/doi/10.1103/PhysRevB.78.035339
DOI:	10.1103/PhysRevB.78.035339
PACS:	73.22.-f; 73.20.-r; 61.50.Ah; 71.15.Ap 73.22.-f Electronic structure of nanoscale materials 73.20.-r Electron states at surfaces and interfaces 61.50.Ah Theory of crystal structure, crystal symmetry; calculations and modeling 71.15.Ap Basis sets and related methodology (condensed matter electronic structure) YEAR: 2008
KEYWORDS:	band structure, density functional theory, dielectric materials, elemental semiconductors, ground states, HF calculations, semiconductor quantum dots, silicon, silicon compounds

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