Abstract

A pseudopotentiel formalism coupled with the virtual crystal approximation (VCA) is applied to study the influence of the composition on the AxB1−xC ternary band gap in zinc blende phase. Our theoretical results show that the band gaps are affected by the compositional disorder. We further predict that the bowing parameter of the II–VI, III–V and IV–IV alloys (i) has a close connection with the difference between the lattice constants Δa; (ii) does not vary linearly with the electronegativities difference ΔXAB as in the case of AIBIIC2VI chalcopyrite-structure alloys and (iii) does not scale both with ΔXAB and with the atomic sizes variation ΔRAB.

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