Bandgap of two-dimensional materials: Thorough assessment of modern exchange–correlation functionals

The density-functional theory (DFT) approximations that are the most accurate for calculation of bandgap bulk materials hybrid functionals, such as HSE06, modified Becke–Johnson (MBJ) potential, and GLLB-SC potential. More recently, generalized gradient (GGAs), HLE16, or meta-GGAs, (m)TASK, have also proven to be quite bandgap. Here, focus is on two-dimensional (2D) goal provide a broad overview performance DFT functionals by considering large test set 298 2D systems. present work an extension our recent studies [T. Rauch, M. A. L. Marques, S. Botti, Phys. Rev. B 101, 245163 (2020); Patra et al., J. Chem. C 125, 11206 (2021)]. Due lack experimental results systems, G0W0 were taken reference. It shown potential mTASK functional bandgaps closest G0W0. Following closely, local MBJ has pretty good accuracy similar more expensive HSE06.