I need to do DFT calculations and theoretical studies on the sensing of my carbon dots. Can I use DFT method for getting HOMO LUMO energy levels of the carbon dots? some papers used Cyclic volametric studies for that.
However, since CQDs usually are not crystalline, you must have a good model to represent the moluecar structure, wich may be challenging yet molecular dynamics can help. Also, a huge advantage would be having XRD data.