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Can we somehow predict what sort of modulation doping will do to a material without actually running any calculations? For instance, could we use the already known density of states (DOS) of Zn to predict whether the band gap of CdSe will decrease or increase when Zn is added as a dopant?

I am currently attempting to modulate certain properties and considering potential dopants. Typically, people conduct experiments first and then seek justification. However, it would be quite interesting if there is a method of prediction. I am not claiming it will always work, but having a logical reasoning path for this type of situation would be intriguing.

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    $\begingroup$ Do you mean predicting the band gap without any calculation, or without any DFT calculation? You can perhaps obtain a quick-and-dirty guess of the band gap with a DFTB (or otherwise semiempirical) calculation, which can probably finish within seconds, but I don't know if this meets your requirement. $\endgroup$
    – wzkchem5
    May 11, 2022 at 20:30
  • $\begingroup$ I was actually wondering without any calculation. I know it is pretty difficult but perhaps there could be some method $\endgroup$ May 12, 2022 at 14:59
  • $\begingroup$ @wzkchem5 might not have seen your response because you didn't use the @ character to ping wzckhem5. I gave my +1 long ago, but now that it has been more than 1 year, can you update us please? Are you still urgently or actively in need of an answer to this question? Did you figure it out? $\endgroup$ Dec 9, 2023 at 17:23
  • $\begingroup$ @ParmeetSinghEP066 please read this paper pubs.acs.org/doi/full/10.1021/acs.chemrev.0c00608 $\endgroup$
    – J. Manopo
    Dec 30, 2023 at 2:26
  • $\begingroup$ @ParmeetSinghEP066 Then it still remains to define what a calculation really means. Does a single addition or subtraction count as a calculation? If yes, it will be really difficult to not use any calculation in the prediction. You will have to rely on a bunch of qualitative rules, each of which is bound to have a lot of exceptions. $\endgroup$
    – wzkchem5
    Jan 5 at 22:00

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