Figure 2. Electronic structures and optical properties of H-DX⁻.

Calculated (a) total and (b) partial densities of states for H-DX⁻ in ZnO are shown. The total density of states for perfect (pure) ZnO is also shown (gray filled area) in (a). (c) A schematic diagram for the electronic structures of H_O⁺ and H-DX⁻. The charge densities of (d) α and (e) α* states are shown with the isosurface value of 3.50 × 10⁻⁵ Å⁻³. (f) The imaginary dielectric function [ε₂(ω)] calculated for H-DX⁻ is shown. The dielectric function is calculated by using the Kubo formula based on the electric-dipole-approximation²⁵ and averaged over the x-, y-, and z-polarization vectors. Here, we used a 72 atom supercell.