A computational study of SrTiO3 thin film deposition: Morphology and growth modes

Jennifer L. Wohlwend, Cosima N. Boswell, Simon R. Phillpot, Susan B. Sinnott

Research output: Contribution to journalArticle

2 Citations (Scopus)

Abstract

The growth of SrTiO3 (STO) thin films is examined using classical molecular dynamics simulations. First, a beam of alternating SrO and TiO2 molecules is deposited on the (001) surface of STO with incident kinetic energies of 0.1, 0.5, or 1.0 eV/atom. Second, deposition of alternating SrO and TiO2 monolayers, where both have incident energies of 1.0 eV/atom, is examined. The resulting thin film morphologies predicted by the simulations are compared to available experimental data. The simulations indicate the way in which the incident energy, surface termination, and beam composition influence the morphology of the thin films. On the whole, some layer-by-layer growth is predicted to occur on both SrO- and TiO 2-terminated STO for both types of deposition processes, with the alternating monolayer approach yielding thin films with structures that are much closer to that of bulk STO.

Original languageEnglish (US)
Pages (from-to)1994-2000
Number of pages7
JournalJournal of Materials Research
Volume24
Issue number6
DOIs
StatePublished - Jan 1 2009

Fingerprint

Thin films
thin films
Monolayers
Atoms
simulation
Interfacial energy
Kinetic energy
surface energy
atoms
Molecular dynamics
kinetic energy
molecular dynamics
Molecules
strontium titanium oxide
Computer simulation
Chemical analysis
molecules
energy

All Science Journal Classification (ASJC) codes

  • Materials Science(all)
  • Condensed Matter Physics
  • Mechanics of Materials
  • Mechanical Engineering

Cite this

Wohlwend, Jennifer L. ; Boswell, Cosima N. ; Phillpot, Simon R. ; Sinnott, Susan B. / A computational study of SrTiO3 thin film deposition : Morphology and growth modes. In: Journal of Materials Research. 2009 ; Vol. 24, No. 6. pp. 1994-2000.
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A computational study of SrTiO3 thin film deposition : Morphology and growth modes. / Wohlwend, Jennifer L.; Boswell, Cosima N.; Phillpot, Simon R.; Sinnott, Susan B.

In: Journal of Materials Research, Vol. 24, No. 6, 01.01.2009, p. 1994-2000.

Research output: Contribution to journalArticle

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AB - The growth of SrTiO3 (STO) thin films is examined using classical molecular dynamics simulations. First, a beam of alternating SrO and TiO2 molecules is deposited on the (001) surface of STO with incident kinetic energies of 0.1, 0.5, or 1.0 eV/atom. Second, deposition of alternating SrO and TiO2 monolayers, where both have incident energies of 1.0 eV/atom, is examined. The resulting thin film morphologies predicted by the simulations are compared to available experimental data. The simulations indicate the way in which the incident energy, surface termination, and beam composition influence the morphology of the thin films. On the whole, some layer-by-layer growth is predicted to occur on both SrO- and TiO 2-terminated STO for both types of deposition processes, with the alternating monolayer approach yielding thin films with structures that are much closer to that of bulk STO.

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