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First-principles calculations have become a powerful tool to exclude theEdisonian approach in search of novel 2d materials. However, no universalfirst-principles criteria to examine the realizability of hypothetical 2dmaterials have been established in the literature yet. Because of this, andsince the calculations are always performed in an artificial simulationenvironment, one can unintentionally study compounds that do not exist in theexperiments. Although investigations of physics and chemistry of unrealizablematerials can provide some fundamental knowledge, the discussion of theirapplications can mislead experimentalists for years and increase the gapbetween experimental and theoretical research. By analyzing energy convex hull,phonon spectra, and structure evolution during ab initio molecular dynamicssimulations for a range of synthesized and recently proposed 2d materials, weconstruct energy, phonon, and dynamic stability filters which need to besatisfied before proposing novel 2d compounds. We demonstrate the power of thesuggested filters for several selected 2d systems, revealing that some of themcannot be ever realized experimentally.

Energy, phonon, and dynamic stability criteria of 2d materials