Stability of Pristine and Defective SnTe Surfaces from First Principles

Authors

  • Volker L. Deringer,

    1. Institute of Inorganic Chemistry, RWTH Aachen University, Landoltweg 1, 52056 Aachen (Germany), Fax: (+49) 241 80 92642
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  • Prof. Dr. Richard Dronskowski

    Corresponding author
    1. Institute of Inorganic Chemistry, RWTH Aachen University, Landoltweg 1, 52056 Aachen (Germany), Fax: (+49) 241 80 92642
    2. Jülich Aachen Research Alliance, High-Performance Computing (JARA-HPC), RWTH Aachen University, 52056 Aachen (Germany)
    • Institute of Inorganic Chemistry, RWTH Aachen University, Landoltweg 1, 52056 Aachen (Germany), Fax: (+49) 241 80 92642

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Abstract

original image

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.

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