Molecular dynamics simulation of metal oxide growth on SiTiO3

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

Research output: Chapter in Book/Report/Conference proceedingConference contribution


Thin films of strontium titanate, as well as its component oxides, have been of great interest due to their applicability in electronic devices. In this manuscript we review our work to examine the growth of SrO, TiO2, and SrTiO3 (STO) thin films on STO using classical molecular dynamics simulations. In particular, the simulations considered the deposition of SrO and TiO2 molecules and stoichiometric STO clusters at incident energies of 0.1, 0.5, and 1.0 eV/atom onto the (001) surface of STO. The role of surface termination layer (SrO vs. TiO2), incident energy, and incident particle size and deposition scheme in the case of STO deposition were investigated. In the case of SrO deposition, smooth, ordered films were produced at all incident energies considered and for both surface terminations. In contrast, in the case of TiO2 deposition, three-dimensional islands were formed under all the conditions considered. The predicted growth modes were shown to be a consequence of the mobility and interaction energy of each particle (SrO or TiO2) with the surface. In the case of STO thin film growth three deposition schemes were explored: (i) alternating particle deposition (APD), (ii) alternating monolayer deposition (AMD), and (iii) cluster deposition. For APD, a beam of alternating SrO and TiO2 molecules was deposited on the (001) surface of STO with incident kinetic energies of 0.1, 0.5 or 1.0 eV/atom. AMD consisted of the deposition of alternating monolayers of pure SrO and TiO2, where both had incident energies of 1.0 eV/atom. SrTiO3 cluster deposition considered the deposition of 1, 2, 3, and 4-unit STO stoichiometric clusters with incident energies of 1.0 eV/atom. On the whole, some layer-by-layer growth was predicted to occur on both SrO- and TiO2-terminated STO for each type of deposition scheme.

Original languageEnglish (US)
Title of host publicationOxide-based Materials and Devices
ISBN (Print)9780819479990
StatePublished - 2010
EventOxide-based Materials and Devices - San Francisco, CA, United States
Duration: Jan 24 2010Jan 27 2010

Publication series

NameProceedings of SPIE - The International Society for Optical Engineering
ISSN (Print)0277-786X


OtherOxide-based Materials and Devices
Country/TerritoryUnited States
CitySan Francisco, CA

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics
  • Computer Science Applications
  • Applied Mathematics
  • Electrical and Electronic Engineering


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