Structural and electronic properties of narrow-gap ABC2 chalcopyrite semiconductors

The structural and electronic properties of some AIIBIVC2V ternary semiconductors with chalcopyrite structure are investigated using both the full potential linearized augmented plane wave and the ab initio pseudopotential methods. The total-energy approach is used to determine the internal distortion parameter u, discussed for these materials in terms of atomic radii. In addition, we study the band-gap anomaly, defined as the energy difference with respect to the III-V binary analog compound, and the crystal-field splitting of the valence-band maximum. We also present a total-energy study of the equilibrium structure of CdSnSb2, a potential new chalcopyrite semiconductor that might be stabilized via epitaxial growth on the well-matched InSb substrate.