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Keywords:

  • computational chemistry;
  • density functional calculations;
  • tellurides;
  • tin;
  • vacancies
Thumbnail image of graphical abstract

T(h)in telluride films: Density functional theory reveals that the relative stability of topologically insulating tin telluride (SnTe) surfaces may strongly depend on the chemical environment. Hence, different crystallite morphologies are expected. Tin vacancies are predicted to be abundant, not only in the bulk material but also below the (001) surface.