Electronic Properties of Si and C Substitutional Defects and Porosity in C-Rich and Si-Rich Hydrogenated Roundish SiC Quantum Dots: An Ab-Initio Study

In this study, SiC quantum dots (SiC-QD's) are studied, and some roundish SiC-QD's with the incorporation of defects by removing a carbon or silicon atom are considered. Fourteen configurations are modeled in which the position of the silicon or carbon defect for each configuration is changed, considering that due to the chemical composition, it allows more Si atoms or more C atoms on the QD surface. All calculations are performed using the Density Functional Theory (DFT) methodology. The electronic exchange correlation is treated using the Generalized Gradient Approximation (GGA) with the Revised Perdew–Burke–Ernzerhof (RPBE) functional. The electronic energy levels of each configuration are calculated as well as the partial density of states to know the origin of the energy gap in each quantum dot. The final step is to analyze the energy formation to determine chemical stability.