First-principles study of stability, band structure, and optical properties of the ordered Ge0.50Sn0.50 alloy

Abstract

All electron density functional theory calculations were performed on the ordered Ge0.50Sn0.50 alloy in the zinc-blende phase to study its structural, electronic, and optical properties along with its stability with respect to the elemental components. We employed a linear combination of atomic orbitals approach for calculations in which the Bloch functions were constructed as linear combinations of atom-centered Gaussian orbitals. The calculated results show a relative stability of the GeSn alloy in the zinc-blende phase for which the lattice constant and bulk modulus are predicted to be 6.20 Å and 53 GPa, respectively. Analysis of band structure and density of states shows the cubic-ordered alloy to be a direct-gap semiconductor with a small band gap. The optical properties, such as dielectric constant and plasmon energy of the cubic alloy, appear to be about the average of the respective values in its elemental components. © 1999 American Institute of Physics.