Data related to paper "Quantum confinement in semiconductor random alloys: a case study on Si/SiGe/Si"

This dataset offers results of electronic structure calculations of thin SiGe layers. It contains .xyz files of the atomic structures and a .csv table of the corresponding band gap, conduction band edge and valence band edge. SiGe layers of varying alloy composition and layer thicknesses were studied. The structural relaxation was done using a Stillinger-Weber potential, the electronic structure was calculated with extended Hückel theory. The software Synopsys QuantumATK X-2025.06 was used for the calculations. The data are analysed in the paper "Quantum confinement in semiconductor random alloys: a case study on Si/SiGe/Si", where a more detailed description of the methodology is given.