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

• Published in: The Journal of chemical physics Vol. 155; no. 10
• Main Authors: Tran, Fabien, Doumont, Jan, Kalantari, Leila, Blaha, Peter, Rauch, Tomáš, Borlido, Pedro, Botti, Silvana, Marques, Miguel A. L., Patra, Abhilash, Jana, Subrata, Samal, Prasanjit
• Format: Journal Article
• Language: English
• Published: 14.09.2021
• ISSN: 0021-9606; 1089-7690
• DOI: 10.1063/5.0059036

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