fig6

Figure 6. Bader charge analysis of the CdTe supercell. (A) Electron loss by Cd atoms in the defect-free (purple circles) and defective (blue squares) crystals; Cd atoms located far from the [V_Cd-Te_Cd] complex lose more electrons than their counterparts in the defect-free crystal, indicating electron accumulation in the Cd atoms adjacent to the defect. (B) Electron gain by Te atoms in the defect-free (gold circles) and defective (blue squares) crystals. All Te atoms in the vicinity of the defect exhibit reduced electron gain.