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arXiv · 1002.2579

Bandgaps and band bowing in semiconductor alloys

Titus Sandu·Radu I. Iftimie
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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.

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Titus Sandu, Radu I. Iftimie. 2010-02-12. Bandgaps and band bowing in semiconductor alloys. https://doi.org/10.1016/j.ssc.2010.01.046

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