First principles investigation of Ti adsorption and migration on Si(100) surfaces

Briquet, Ludovic G. V.; Wirtz, Tom; Philipp, Patrick

doi:10.1063/1.4852375

Title: First principles investigation of Ti adsorption and migration on Si(100) surfaces

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Abstract

The titanium adsorption on Si(100) is investigated using first principles computer modelling methods. Two new subsurface adsorption sites are described. They are located at the edge of the cavity topped by a surface silicon dimer. The migration of the titanium from the surface to the subsurface sites is facilitated when occurring via one of these sites. The ejection of one of the silicon atoms forming the surface dimer is also investigated. The actual step of the ejection requires more energy than previously thought although, when considering the global picture of a titanium atom on the surface leading to the ejection of a silicon atom, the overall rate is compensated by the facilitated migration of the titanium to the subsurface sites. The consecutive adsorption of a second and third titanium atom is also investigated. It is shown that titanium grows evenly on the surface in normal condition, showing no intermixing of the titanium and silicon beyond the silicon layer.

Authors:

Briquet, Ludovic G. V.; Wirtz, Tom; Philipp, Patrick ^[1]

Department of Science and Analysis of Materials (SAM), Centre de Recherche Public - Gabriel Lippmann, 41 rue du Brill, L-4422 Belvaux (Luxembourg)

Publication Date:: Sat Dec 28 00:00:00 EST 2013

OSTI Identifier:: 22267775

Resource Type:: Journal Article

Journal Name:: Journal of Applied Physics

Additional Journal Information:: Journal Volume: 114; Journal Issue: 24; Other Information: (c) 2013 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); Journal ID: ISSN 0021-8979

Country of Publication:: United States

Language:: English

Subject:: 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; 36 MATERIALS SCIENCE; ADSORPTION; CAVITY RESONATORS; DIMERS; LAYERS; SILICON; SIMULATION; TITANIUM

Citation Formats


                    Briquet, Ludovic G. V., Wirtz, Tom, and Philipp, Patrick. First principles investigation of Ti adsorption and migration on Si(100) surfaces.  United States: N. p., 2013. 
        Web.  doi:10.1063/1.4852375.

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                    Briquet, Ludovic G. V., Wirtz, Tom, & Philipp, Patrick. First principles investigation of Ti adsorption and migration on Si(100) surfaces.  United States.  https://doi.org/10.1063/1.4852375

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                    Briquet, Ludovic G. V., Wirtz, Tom, and Philipp, Patrick. 2013.  
        "First principles investigation of Ti adsorption and migration on Si(100) surfaces".  United States.  https://doi.org/10.1063/1.4852375.

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@article{osti_22267775,

  title        = {First principles investigation of Ti adsorption and migration on Si(100) surfaces},

  author       = {Briquet, Ludovic G. V. and Wirtz, Tom and Philipp, Patrick},

  abstractNote = {The titanium adsorption on Si(100) is investigated using first principles computer modelling methods. Two new subsurface adsorption sites are described. They are located at the edge of the cavity topped by a surface silicon dimer. The migration of the titanium from the surface to the subsurface sites is facilitated when occurring via one of these sites. The ejection of one of the silicon atoms forming the surface dimer is also investigated. The actual step of the ejection requires more energy than previously thought although, when considering the global picture of a titanium atom on the surface leading to the ejection of a silicon atom, the overall rate is compensated by the facilitated migration of the titanium to the subsurface sites. The consecutive adsorption of a second and third titanium atom is also investigated. It is shown that titanium grows evenly on the surface in normal condition, showing no intermixing of the titanium and silicon beyond the silicon layer.},

  doi          = {10.1063/1.4852375},

  url          = {https://www.osti.gov/biblio/22267775},
  journal      = {Journal of Applied Physics},

  issn         = {0021-8979},

  number       = 24,

  volume       = 114,

  place        = {United States},

  year         = {Sat Dec 28 00:00:00 EST 2013},

  month        = {Sat Dec 28 00:00:00 EST 2013}

}

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