Fig. 6: Defect formation energy (left) and vertical energy level (right) diagram for the antimony vacancies in Sb2S3, under sulfur rich conditions121 (μS = 0, μSb = − 0.55 eV).
From: Identifying the ground state structures of point defects in solids
The two symmetry inequivalent sites are depicted in purple (VSb,1) and gold (VSb,2). For each site, the ground state structures are shown with solid lines (VSb), while the metastable states are shown with faded dotted lines (\({V}_{{{{\rm{Sb}}}}}^{* }\)). The valence band maximum (VBM) and conduction band minimum (CBM) are shown in blue and orange, respectively.
