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Density‐functional study on the migration of Cd and Te adsorbates on the (001) surface of CdTe
Author(s) -
Patrakov Anatoly E.,
Fink Reinhold F.,
Fink Karin,
Schmidt Thomas C.,
Engels Bernd
Publication year - 2010
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.201046080
Subject(s) - cadmium telluride photovoltaics , adsorption , atom (system on chip) , tellurium , density functional theory , binding energy , chemistry , desorption , surface (topology) , cadmium , work function , atomic physics , materials science , chemical physics , molecular physics , crystallography , computational chemistry , inorganic chemistry , nanotechnology , physics , geometry , mathematics , organic chemistry , electrode , computer science , embedded system
We present a density‐functional study on the mobility of cadmium (Cd) and tellurium (Te) adsorbate atoms on the reconstructed Te‐terminated (001) CdTe (2 × 1) surface. Two‐dimensional potential energy surfaces as a function of the position of the adsorbate atom on the surface were calculated. For Cd as well as Te adsorption, two potential minima were found. The binding energies amount to −2. and −0.71 eV for Cd (−2.8 and −1.4 eV for Te). At any position of the surface, Te adsorption is found to be stronger than that of Cd. Our results indicate that an adsorption of a Te atom at the reconstructed Te‐terminated (001) CdTe (2 × 1) surface leads to adsorbates which may move along the surface due to their thermal energy. In the opposite, Cd adsorbate atoms are essentially trapped in the global minimum and desorption is expected to be much more likely than motion along the surface.