  We discuss self-consistently obtained ground-state electronic properties of
monolayers of graphene and a number of beyond graphene compounds, including
films of transition-metal dichalcogenides (TMDs), using the recently proposed
strongly constrained and appropriately normed (SCAN) meta-generalized gradient
approximation (meta-GGA) to the density functional theory. The SCAN meta-GGA
results are compared with those based on the local density approximation (LDA)
as well as the generalized gradient approximation (GGA). As expected, the GGA
yields expanded lattices and softened bonds in relation to the LDA, but the
SCAN meta-GGA systematically improves the agreement with experiment. Our study
suggests the efficacy of the SCAN functional for accurate modeling of
electronic structures of layered materials in high-throughput calculations more
generally.

Materials Science