# Characterization of Thin Film Materials using SCAN meta-GGA, an Accurate Nonempirical Density Functional

## TL;DR

This paper evaluates the SCAN meta-GGA density functional's effectiveness in accurately predicting electronic properties of monolayer materials like graphene and TMDs, showing it outperforms LDA and GGA.

## Contribution

The study demonstrates that the SCAN meta-GGA functional provides improved accuracy over traditional functionals for layered materials' electronic properties.

## Key findings

- SCAN meta-GGA yields results closer to experimental data.
- It systematically improves upon LDA and GGA in modeling layered materials.
- The functional is effective for high-throughput electronic structure calculations.

## Abstract

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.