Abstract
Using a first-principles all-electron band-structure approach, we show that the anomalous (> 50%) reduction in the band gaps of the chalcopyrite semiconductors relative to their II-VI isoelectronic analogs results both from a pure structural effect (the anion displacements reflecting the mismatch of classical elemental radii) and from a purely electronic effect ( repulsion in the valence band), with a small coupling between the two factors.
- Received 14 January 1983
DOI:https://doi.org/10.1103/PhysRevB.27.5176
©1983 American Physical Society