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Ge(001) surface reconstruction with Sn impurities

  • Defects play an important role for surface reconstructions and therefore also influence the substrate growth. In this work we present a first principle calculation for the Ge(001) surface without and with tin impurities incorporated into the top surface layer. By mapping the system onto an Ising-type model, with interaction constants taken from density functional theory, the stability of the surface reconstructions under the influence of different concentrations of tin impurities is explored. This approach allows us to simulate the possible phase transitions for the different surface reconstructions including the local structure around the tin impurity atoms. In addition, we compare our theoretical results with experimental STM images on clean and Sn-doped Ge(100) surfaces.

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Author: Katharina Noatschk, E. V. S. Hofmann, J. Dabrowski, N. J. Curson, Thomas Schröder, Wolfgang Matthias Klesse, Götz SeiboldORCiD
URL:https://www.sciencedirect.com/science/article/pii/S0039602821001163?dgcid=author
DOI:https://doi.org/10.1016/j.susc.2021.121912
Title of the source (English):Surface Science
Document Type:Scientific journal article peer-reviewed
Language:English
Year of publication:2021
Tag:DFT; Gesn; Impurities; Monte carlo simulations; Surface reconstruction
Volume/Year:713
First Page:1
Last Page:8
Article number:121912
Faculty/Chair:Fakultät 1 MINT - Mathematik, Informatik, Physik, Elektro- und Informationstechnik / FG Computational Physics
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