  The successful exfoliation of graphene from graphite has brought significant
attention to predicting new two-dimensional (2D) materials that can be realized
experimentally. As a consequence, first-principles studies of novel 2D
materials become a routine, with thousands of papers published every year. What
makes these studies interesting is that they predict new materials which have
not been realized yet but should be a panacea for topological insulators,
next-generation battery materials, novel solar cell materials, etc. There is no
doubt that some of the proposed materials can provide a specific solution and
their properties/performance can be confirmed experimentally, at the same time
there are many false predictions because of the computational errors or the
Lego-land approach to study 2D materials. To reduce the gap between theoretical
and experimental works, we perform a systematic review of computational and
Lego-land factors that should be minimized in future theoretical works.
