Bandgap tuning in ZnxCd1−xTe superlattices through variable atomic ordering

Abstract

We explore the entire search space of 32-layer ZnxCd1−xTe superlattices to find the structures that minimize and maximize the bandgap at each possible zinc concentration. The searching is accomplished through an accurate and efficient combination of valence force field dynamics, the empirical pseudopotential method, and the folded spectrum method. We also describe the use of an alternate preconditioner that improves the robustness and efficiency of the locally optimal preconditioned conjugate gradient’s solutions to the folded spectrum method. The physical properties of these superlattices, such as their formation energies, bandgaps, densities of states, effective masses, and optical response functions, are investigated with density functional theory paired with hybrid functionals and compare well to available experimental measurements. It is revealed that the bandgap of ZnxCd1−xTe may change by up to 0.2 eV depending on how the layers in the superlattice are ordered. Stacking order has a large, irregular effect on the effective masses, but optical response functions seem insensitive to it.