Structure-Property Relationships in TMD Materials AB2 (A = Nb, Ta; B = S, Se, Te): Assessing Exchange-Correlation Functionals

The graph shows vdW gap values for TaS 2 's 1T and 2H phases using different XC functionals, compared with experimental data. It evaluates the performance of these functionals for vdW TMDs, including AB2 (A = Nb, Ta; B = S, Se, Te).