Germanium Adsorption on SrTiO₃ (001) 2×1 Surface: A Density Functional Theory Study

Abstract:

Integrating germanium on Si is one of the major challenges of epitaxial growth and presents important applicative interest. Recently, SrTiO₃ was adopted as a buffer layer to accommodate the mismatch between Ge and Si. Germanium can take its bulk lattice parameter as soon as the growth begins without threading defects on SrTiO₃ surface. However, the details of Ge adsorption on SrTiO3 surface are not clear. In present work, the electronic structures of Ge deposited on the SrTiO₃ (001) 2×1 Double Layer (DL) TiO₂ surfaces were investigated by means of density functional theory calculations. Several stable adsorption sites are identified. It is found that the germanium adsorption shows site selectivity and causes noticeable surface distortion. The charge transfer from germanium atom to surface contributes to the formation of strong Ge-O bondings and surface metallization.

• Periodical: Advanced Materials Research (Volumes 463-464)
• Pages: 484-488
• DOI: https://doi.org/10.4028/www.scientific.net/AMR.463-464.484
• Online since: February 2012
• Authors: Jun Jie Wang, Isabelle Lefebvre
• Keywords: Adsorption, Density Function Theory (DFT), Germanium, SrTiO₃, Surface

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