In case of CsSnI3 and CsGeI3 perovskites, the strong antibonding hybridization of Sn-s/Ge-s state with I-p state lies near to VBM of these materials. In this informative paper (P.No.13853, 14th line), it is said that this makes it easier to create holes. Can anyone please help me understand why this is so and how to identify from band-structure/PDOS whether orbitals are hybridized antibondingly/non-bondingly/bondingly? How do I know whether antibonding hybridization is near or far from VBM?

  • $\begingroup$ I gave my +1 long ago, but can you update us now that it has been 6+ months since you asked this question? Have you found the answer? Are you still actively in need of an answer? $\endgroup$ Nov 5 at 14:35


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