fig2

Figure 2. Density of states (DOS) diagram. (A) The defect-free CdTe lattice shows a band gap of 1.4256 eV. (B) The [V_Cd-Te_Cd] complex introduces the defect energy levels at 0.6522 eV(E₁) and 0.7112 eV (E₂) above the VBM and 0.1264 eV (E₃) below the CBM, which are derived mainly by Te p and d orbitals.