Structural and Electronic Properties of a Wide-gap Semiconductor Alloy: ZnₓMg₁₋ₓSySe₁₋y

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The structural properties of the ZnₓMg1-xSySe₁₋y solid solutions are determined by a combination of the computational alchemy and the cluster expansion methods with Monte Carlo simulations. We determine the phase diagram of the alloy and show that the homogeneous phase is characterized by a large amount of short-range order occurring among first-nearest neighbors. Electronic-structure calculations performed using the special quasi-random structures approach indicate that the energy gap of the alloy is rather sensitive to this short-range order.