Figure 6: Wavefunctions of electronic energy states in bulk ZB and WZ CdSe.
From: Optical determination of crystal phase in semiconductor nanocrystals
Atoms and bonds are shown in ball-and-stick format with Cd in black and Se in grey. Isosurfaces are shown for the top 95% of the squared wavefunction in red to depict high localization and the lowest 5% in blue to depict nodes. Images are shown for the E0 transition wavefunctions which are (a) ZB valence and conduction bands at the Γ point and (b) WZ valence and conduction bands at the Γ point, showing that the two are nearly identical. Here, the WZ valence band includes the split-off energy band to equalize the number of energy states to that of ZB, which intrinsically has higher degeneracy. Wavefunctions are also shown for higher energy analogous points in the BZ: (c) ZB and (d) WZ valence and conduction bands at K points. For these latter two examples, drastically different wavefunction localizations yield drastically different transition energies.
