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Stability of Pristine and Defective SnTe Surfaces from First Principles
Author(s) -
Deringer Volker L.,
Dronskowski Richard
Publication year - 2013
Publication title -
chemphyschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/cphc.201300265
Subject(s) - crystallite , tin , telluride , stability (learning theory) , nanotechnology , density functional theory , materials science , computer science , chemistry , crystallography , computational chemistry , metallurgy , machine learning
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.