I was trying to study quantum dots of ZnO. But I'm pretty new to creating and passivating 0-dimensional particles. Is it always necessary to passivate the free surface of the quantum dot? Regarding the studies conducted, I would like to know how ligands affect the electronic properties of the quantum dot. But for that I need a reference hence would prefer the non-passivated state. If such a state can't be achieved how would one approach the problem of creating a reference for comparison.

Thanks in Advance :)

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    $\begingroup$ +1 and congratulations on reaching 3000! As for whether or not it's necessary to passivate the free surface, perhaps you could tell us more about your overall goals? I studied GaAs quantum dots in this: journals.aps.org/prb/abstract/10.1103/PhysRevB.84.081305 and this aip.scitation.org/doi/abs/10.1063/1.4943622 and never did passivation, but I can't say it's unnecessary if I don't know what your end goal is. You are just wondering if passivation is necessary to study how ligands affect the electronic properties of the QD? The rest might be better asked as a separate question. $\endgroup$ Jan 11, 2021 at 6:47
  • $\begingroup$ @NikeDattani Thank You! I'll check out the articles you've linked. As far as electronic structure calculations are concerned, It might sound weird but I'm interested in finding out the difference in band structure with and without the presence of Halide ligands. I'm not sure if the concept band structure is valid in the scenario of a finite system since the electrons are delocalised in k-space. And this paper: journals.aps.org/prb/abstract/10.1103/PhysRevB.87.195420 suggests an alternative "fuzzy band structure" ansatz. $\endgroup$ Jan 11, 2021 at 7:01
  • $\begingroup$ @NikeDattani However, in the end, I would like to calculate the thermoelectric transport coefficients which are calculated from the bandstructure using the code BoltzTraP. I am sceptical as what I'm doing is right based on the limited experience I have. I'll add questions regarding this. $\endgroup$ Jan 11, 2021 at 7:06
  • $\begingroup$ How is this going? Do you have any update? Did you figure anything out within the last 365 days? $\endgroup$ Jan 13, 2022 at 0:46
  • $\begingroup$ This question has been closed as it seems to be abandoned. It can be reopened if someone wants to add an answer or the OP addresses questions/suggestions in the comments. $\endgroup$
    – Tyberius
    Jan 26, 2022 at 14:43