@anovitzkij Thanks ! Yes that's the plan soon, to run calculations with substitutions by doping elements. Then both the copper vacancy (which largely dominates) and doping elements substitutions to look at the interactions between them.
#RSCPoster#RSCMat#RSCPhys
Happy to present the first part of my PhD thesis !
"Intrinsic point defects in thermoelectric oxychalcogenide BiCuSeO : a first-principles study."
Enjoy !