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Anion substitution with bismuth (Bi) in III-V semiconductors is an effectivemethod for experimental engineering of the band gap Eg at low Biconcentrations, in particular in gallium arsenide (GaAs). The inverseBi-concentration dependence of Eg has been found to be linear at lowconcentrations x and dominated by a valence band-defect level anticrossingbetween As and Bi occupied p levels. This dependence breaks down at highconcentrations where empirical models accounting only for the As-Bi interactionare not applicable. Predictive models for the valence band hybridizationrequire a first-principle understanding which can be obtained by densityfunctional theory with the main challenges being the proper description of Egand the spin-orbit coupling. By using an efficient method to include theseeffects, it is shown here that at high concentrations Eg is modified mainly bya Bi-Bi p orbital interaction and by the large Bi atom-induced strain. Thispoints to the role of different atomic configurations obtained by varying theexperimental growth conditions in engineering arsenide band gaps, in particularfor telecommunication laser technology.

Configuration Dependence of Band Gap Narrowing and Localization in Dilute GaAs_{1-x} Bi_x Alloys