Multi-scale modeling of oxygen molecule adsorption on a Si(100)-p(2×2) surface

Hémeryck, Anne; Richard, Nicolas; Estève, Alain; Rouhani, M. Djafari

doi:10.1016/j.jnoncrysol.2006.10.030

Cited by 12 publications

(11 citation statements)

References 14 publications

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“…The corresponding average energy gains and characteristic final adsorbed configurations are detailed and discussed. We briefly detail adsorption results that we obtained in a previous study on silicon substrate [7,9]: fourteen structures exhibit an 'on top' configuration, and only one is spontaneously dissociated and incorporated within two adjacent dimers. These results are given in Table III: partially dissociative chemisorbed states have been observed with eight adsorbed states on a single dimer silicon atom, three occur upon a single surface dimer unit and three others react within two adjacent dimer units (one reacts in the channel separating the dimer rows).…”

Section: Adsorbed Configurations Through Dry Thermal Oxidationmentioning

confidence: 93%

“…Among all tested positions, only one leads to a spontaneous dissociation of the oxygen molecule. It corresponds to a narrow channel for the dissociation of one oxygen molecule initially perfectly centered between two dimers and perpendicular to the dimer row (configuration 2) [7,8]. In this adsorbed configuration, one oxygen atom is inserted into one Ge-Ge dimer bond, the second oxygen atom is stabilized in 'on top' configuration on the up-tilted atom of the adjacent dimer like a strand position as defined precisely in Ref.…”

Section: Adsorbed Configurations Through Dry Thermal Oxidationmentioning

confidence: 99%

“…Only one final configuration for germanium material leads to the full dissociation coupled to incorporation of O atom in Ge-Ge dimer bond (4.8 eV Configuration 2 Table II). This is to be compared with 6.67 eV in silicon substrate (Configuration 2 Table III) [7,9] and defined as a 'narrow barrierless channel for dissociation'. Actually, many metastable steps are observed at the initial stages of oxidation.…”

Section: Adsorbed Configurations Through Dry Thermal Oxidationmentioning

confidence: 99%

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Oxidation of Germanium and Silicon surfaces (100): a comparative study through DFT methodology

Mastail¹,

Bourennane²,

Estève³

et al. 2012

IOP Conf. Ser.: Mater. Sci. Eng.

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Density Functional Theory calculations are used to map out the preferential oxygen molecule adsorption sites and oxygen atom incorporation on germanium (100) surface. A comparison with primary oxidation mechanisms encountered in pure silicon and silicon germanium (100) surfaces is presented here. This study highlights opposite substrates behaviors facing oxygen molecule adsorption: 1/ surface germanium atoms move from their crystalline positions to adapt to the approaching oxygen molecule resulting in adsorbed peroxide bridge configuration, whereas oxygen molecule is fully dissociated in strand configuration on a silicon surface 2/ oxygen atoms tend to avoid each other on germanium surface whereas oxide nucleus can be observed on silicon surface even at the early steps of the oxidation process. Results show that germanium surface appears to be less reactive than the silicon substrate towards molecular oxygen species.

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Section: Adsorbed Configurations Through Dry Thermal Oxidationmentioning

confidence: 93%

Section: Adsorbed Configurations Through Dry Thermal Oxidationmentioning

confidence: 99%

Section: Adsorbed Configurations Through Dry Thermal Oxidationmentioning

confidence: 99%

See 1 more Smart Citation

Oxidation of Germanium and Silicon surfaces (100): a comparative study through DFT methodology

Mastail¹,

Bourennane²,

Estève³

et al. 2012

IOP Conf. Ser.: Mater. Sci. Eng.

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“…We owe to DFT our understanding of the perovskite/diamond-type interface beginning with the knowledge of its atomic structure [27][28][29][30][31][32]. The fundamental role of the Zintl template to prevent the oxidation of Si has been elucidated through first principles calculations [33][34][35][36][37][38][39][40][41][42][43][44][45]. The exact atomic positions of the interfacial Zintl layer are crucial for determining the correct band offsets of the interface.…”

Section: Density Functional Theorymentioning

confidence: 99%

Integrated films of transition metal oxides for information technology

Demkov

Ponath

Fredrickson

et al. 2015

Microelectronic Engineering

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The recently developed ability to grow layers of transition metal oxides with atomic precision by means of physical vapor deposition has opened up a possibility of monolithic integration of these oxides on semiconductors. Here we review the recent progress in integrating ferroelectric films with Si and Ge, and their potential applications in electronics and nanophotonics. Perovskite films described in the talk were grown by molecular beam epitaxy (MBE) and, when possible, chemical routes were tested via atomic layer deposition (ALD). Design of the structures and analysis of the experimental results were aided by density functional theory (DFT).

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“…[8][9][10][11][12] Depending upon the surface temperature and oxygen pressure, active oxidation/etching by oxygen or passive oxidation/oxide formation can occur.…”

Section: Introductionmentioning

confidence: 99%

Diffusion of Atomic Oxygen on the Si(100) Surface

Arora

Piecuch

et al. 2010

J. Phys. Chem. C

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The processes of etching and diffusion of atomic oxygen on the reconstructed Si(100)-2 × 1 surface are investigated using an embedded cluster QM/MM (Quantum Mechanics/Molecular Mechanics) method, called SIMOMM (Surface Integrated Molecular Orbital Molecular Mechanics). Hopping of an oxygen atom along the silicon dimer rows on a Si15H16 cluster embedded in an Si136H92 MM cluster model is studied using the SIMOMM/UB3LYP (unrestricted density functional theory (UDFT) with the Becke threeparameter Lee−Yang−Parr (B3LYP) hybrid functional) approach, the Hay−Wadt effective core potential, and its associated double-ζ plus polarization basis set. The relative energies at stationary points on the diffusion potential energy surface were also obtained with three coupled-cluster (CC) methods, including the canonical CC approach with singles, doubles, and noniterative quasi-perturbative triples (CCSD(T)), the canonical left-eigenstate completely renormalized (CR) analogue of CCSD(T), termed CR-CC(2,3), and the linear scaling variant of CR-CC(2,3) employing the cluster-in-molecule (CIM) local correlation ansatz, abbreviated as CIM-CR-CC(2,3). The pathway and energetics for the diffusion of oxygen from one dimer to another are presented, with the activation energy estimated to be 71.9 and 74.4 kcal/mol at the canonical CR-CC(2,3)/6-31G(d) and extrapolated, CIM-based, canonical CR-CC(2,3)/6-311G(d) levels of theory, respectively. The canonical and CIM CR-CC(2,3)/6-31G(d) barrier heights (excluding zero point vibrational energy contributions) for the etching process are both 87.3 kcal/mol. The processes of etching and diffusion of atomic oxygen on the reconstructed Si(100)-2 × 1 surface are investigated using an embedded cluster QM/MM (Quantum Mechanics/Molecular Mechanics) method, called SIMOMM (Surface Integrated Molecular Orbital Molecular Mechanics). Hopping of an oxygen atom along the silicon dimer rows on a Si 15 H 16 cluster embedded in an Si 136 H 92 MM cluster model is studied using the SIMOMM/UB3LYP (unrestricted density functional theory (UDFT) with the Becke three-parameter Lee-Yang-Parr (B3LYP) hybrid functional) approach, the Hay-Wadt effective core potential, and its associated double-plus polarization basis set. The relative energies at stationary points on the diffusion potential energy surface were also obtained with three coupled-cluster (CC) methods, including the canonical CC approach with singles, doubles, and noniterative quasi-perturbative triples (CCSD(T)), the canonical lefteigenstate completely renormalized (CR) analogue of CCSD(T), termed CR-CC(2,3), and the linear scaling variant of CR-CC(2,3) employing the cluster-in-molecule (CIM) local correlation ansatz, abbreviated as CIM-CR-CC(2,3). The pathway and energetics for the diffusion of oxygen from one dimer to another are presented, with the activation energy estimated to be 71.9 and 74.4 kcal/mol at the canonical CR-CC(2,3)/6-31G(d) and extrapolated, CIM-based, canonical CR-CC(2,3)/6-311G(d) levels of theory, respectively. The canonical and C...

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Multi-scale modeling of oxygen molecule adsorption on a Si(100)-p(2×2) surface

Cited by 12 publications

References 14 publications

Oxidation of Germanium and Silicon surfaces (100): a comparative study through DFT methodology

Oxidation of Germanium and Silicon surfaces (100): a comparative study through DFT methodology

Integrated films of transition metal oxides for information technology

Diffusion of Atomic Oxygen on the Si(100) Surface

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