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Tuning the opto-electronic properties through alloying is essential forsemiconductor technology. Currently, mostly isovalent and isostructural alloysare used (e.g., group-IV and III-V), but a vast and unexplored space of novelfunctional materials is conceivable when considering more complex alloys bymixing aliovalent and heterostructural constituents. The real challenge lies inthe quantitative property prediction for such complex alloys to guide theirexperimental exploration. We developed an approach to predict compositionaldependence of both band-structure and electrical properties from ab-initiocalculations by extending conventional dilute defect model to higher (alloy)concentrations. Considering alloying of aliovalent (Mg, Zn, Cd) cations andisovalent anions (S, Se) into Cu2O, we predict tunability of band-gap energiesand doping levels over a wide range, including the type conversion from p- ton-type. Initial synthesis and characterization of Zn and Se substituted Cu2Osupport the defect model, suggesting these alloys as promising novel oxidesemiconductor materials.

Electronic band structure and ambipolar electrical properties of Cu2O based semiconductor alloys