Initial stages of etching of the silicon Si{100} (2 .times. 1) surface by 3.0-eV normal incident fluorine atoms: a molecular dynamics study

Schoolcraft, Tracy A.; Garrison, Barbara J.

doi:10.1021/ja00022a005

Cited by 70 publications

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“…There is a more exploratory series of simulations aimed at determining reaction mechanisms of etching of silicon by halogen atoms. [91][92][93][94] For example the MD simulations predict that an incoming F atom reacts with a surface-SiF 3 adspecies. An S N 2-like reaction, in which an Si-Si bond breaks and an Si-F bond forms, creates a gaseous SiF 4 molecule.…”

Section: B Etchingmentioning

confidence: 99%

Modeling of Surface Processes as Exemplified by Hydrocarbon Reactions

1996

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Section: B Etchingmentioning

confidence: 99%

Modeling of Surface Processes as Exemplified by Hydrocarbon Reactions

1996

Self Cite

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“…This potential was formulated so as to correctly describe the bulk properties of the silicon surface and the spectroscopic properties of the gas±phase F 2 and SiF x species and it has be used in several works to simulate the atomic and molecular¯uorine etching of Si(100)±2´1 reconstructed surface [15,16]. The behaviours of the atomic¯uorine etching rate predicted in these works have not been con®rmed experimentally in that the predicted rate exhibits a strong dependence with the kinetic energy of the etching species and a maximum for the clean surface.…”

Section: Potential Energy Surfaces For Molecule±surface Interactionsmentioning

confidence: 99%

Some fundamental aspects of elementary gas-surface interactions

Cacciatore¹

1999

Pure and Applied Chemistry

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Some of the most recent results obtained in theoretical studies on the dynamics of elementary gas±surface processes are presented and discussed. In particular, we give examples of the importance of electronic structure calculations, classical and semiclassical dynamics simulations for understanding the fundamental features of surface reactions relating to plasma processing and plasma-wall interactions.

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“…12,13,15,16,[30][31][32] In the simulations, an initially defect-free (001)-oriented (2ϫ1) reconstructed silicon lattice is generated and equilibrated at 300 K. The lattice is composed of nine atomic layers, or 288 silicon atoms. In simulations involving 200 eV Ar ions, 13 atomic layers are used.…”

Section: Description Of Simulationmentioning

confidence: 99%

Molecular dynamics simulations of low-energy (25–200 eV) argon ion interactions with silicon surfaces: Sputter yields and product formation pathways

Kubota

Economou

Plimpton

1998

Journal of Applied Physics

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The etch yield and subsurface damage are important issues in low energy (200 < eV) ion interactions with surfaces. In particular, atomic layer etching requires etching of electronic materials with monolayer precision and minimal interlayer atomic mixing. In this study, the molecular dynamics technique is used to simulate the impact of argon ions on chlorine-free and chlorine-passivated silicon surfaces, under conditions relevant to atomic layer etching. Thousands of individual ion impact simulations are performed on a massively parallel supercomputer. The silicon sputter yield is obtained for Ar ion energies ranging from 25 to 200 eV. Where possible, simulation results are compared to available experimental data. Volatile product formation during ion bombardment of ordered surfaces tends to follow distinct local trajectories. For example, the formation of products due to 120 eV Ar ions impacting onto Si(001)(2×1) at normal incidence has been found to occur mainly by a mechanism in which the Ar ion impacts directly in-between a surface silicon dimer pair. The energetic recoiled silicon atoms undercut nearby silicon atoms resulting in product formation. Several other product formation pathways have also been observed.

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Initial stages of etching of the silicon Si{100} (2 .times. 1) surface by 3.0-eV normal incident fluorine atoms: a molecular dynamics study

Cited by 70 publications

References 0 publications

Modeling of Surface Processes as Exemplified by Hydrocarbon Reactions

Modeling of Surface Processes as Exemplified by Hydrocarbon Reactions

Some fundamental aspects of elementary gas-surface interactions

Molecular dynamics simulations of low-energy (25–200 eV) argon ion interactions with silicon surfaces: Sputter yields and product formation pathways

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