I am trying to simulate the DOS of a disordered semiconductor (Cd0.5Zn0.5S), my plan is to get the .cif file of CdS first, and build a supercell, then I should replace some of the Cd atoms with Zn atoms to simulate the random replacement, but I am not sure how should I choose which Cd atoms should be replaced. Is there any theory to help me understand this issue? Or any tools for this kind of job?

  • $\begingroup$ Similar questions: here, here, here, and here. $\endgroup$
    – Camps
    Commented Aug 8, 2022 at 17:59
  • $\begingroup$ A pretty key distinction is whether you are looking for the lowest-energy supercell (ground state), or just any supercell. For the ground state, the answer is cluster expansion, with for example ICET specifically built to be easy to use with "binary alloys" such as what you are asking about. For all others, there are many other options in the links by @Camps. $\endgroup$ Commented Aug 8, 2022 at 20:15
  • $\begingroup$ Did the comments by Camps and Andrey help? $\endgroup$ Commented Feb 18, 2023 at 5:50