PL emission from defect centers in 2D materials

In order to obtain what kind of emission ı might get from defect centers in 2D materials such as hBN I need to do first principle calculation or density fucntion theory. However, I dont know much about these and how to do with matlab and dont have a source that ı can study. My question is that are there any papers or tutorials you can suggest ? so ı might have an idea where to start or what to do