Structural and electronic properties of narrow-gap ABC2 chalcopyrite semiconductors.

Abstract

The structural and electronic properties of some ${\mathit{A}}^{\mathrm{II}}$${\mathit{B}}^{\mathrm{IV}}$${\mathit{C}}_{2}^{\mathrm{V}}$ 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 ${\mathrm{CdSnSb}}_{2}$, a potential new chalcopyrite semiconductor that might be stabilized via epitaxial growth on the well-matched InSb substrate.