Bandgaps and band bowing in semiconductor alloys

Abstract: The bandgap and band bowing parameter of semiconductor alloys are calculated with a fast and realistic approach. The method is a dielectric scaling approximation that is based on a scissor approximation. It adds an energy shift to the bandgap provided by the local density approximation (LDA) of the density functional theory (DFT). The energy shift consists of a material-independent constant weighted by the inverse of the high-frequency dielectric constant. The salient feature of the approach is the fast calculation of the dielectric constant of alloys via the Green function (GF) of the TB-LMTO (tight-binding linear muffin-tin orbitals) in the atomic sphere approximation (ASA). When it is applied to highly mismatched semiconductor alloys (HMAs) like Zn Te$x$ Se${1-x}$, this method provides a band bowing parameter that is different from the band bowing parameter calculated with the LDA due to the bowing exhibited also by the high-frequency dielectric constant.