Fig. 2: Binding and formation energies of divacancies. | Nature Communications

Fig. 2: Binding and formation energies of divacancies.

From: Detection and identification of vacancy defects in antimony selenide

Fig. 2: Binding and formation energies of divacancies.The alternative text for this image may have been generated using AI.

a Binding energy of the 5 possible divacancies. The \({({{{{\rm{V}}}}}_{{{{\rm{Sb}}}}(1)}{{{{\rm{V}}}}}_{{{{\rm{Se}}}}(2)})}^{-1}\) and the short-bond (s) configuration of \({({{{{\rm{V}}}}}_{{{{\rm{Sb}}}}(2)}{{{{\rm{V}}}}}_{{{{\rm{Se}}}}(1)})}^{-1}\) are found to have the lowest binding energies with values of −0.81 eV and −0.72 eV, respectively. b The associated formation energy. Labels show the charge states of the divacancy with the lowest formation energy. The positions of the valence band maximum (VBM) and conduction band minimum (CBM) are also shown.

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