For prediction of novel two dimensional materials using Density Functional Theory, what are the most important concepts one should check out before formulating new structures.

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    $\begingroup$ Besides ensuring that the structure's forces and stresses are zero (within some tolerance), this paper (pubs.acs.org/doi/10.1021/acsami.9b01261) provides a good summary for various stability criteria. Though, I think it may have left out elastic stability (covered in iopscience.iop.org/article/10.1088/2053-1583/ab2ef3) $\endgroup$
    – CW Tan
    Mar 2, 2023 at 6:41
  • $\begingroup$ Thank you CW Tan, other than these can someone please add things too look before choosing elements to form a compound materials like electronic configuration compatibility etc. I have seen 2d materials following different valency rules than bulk counterpart of it. $\endgroup$
    – Jay Jasani
    Mar 3, 2023 at 8:00

1 Answer 1

  1. You must make sure that the structure that you predict 'makes sense.' This means that it must follow some logical reasoning in construction of the unit cell and the material. Fo example, consider that you are trying to predict $\textit{h}$-BN from graphene, the line of thought that you would ideally follow is a B-N segment is isoelectronic amd isolobal with a C-C segment, and can be replaced.
  2. Making sure that proper reasoning is followed in generating the structure would ensure that you would have a better chance synthesizing the material, provided it has the properties that are of interest to you.

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