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

Tran F, Doumont J, Kalantari L, Blaha P, Rauch T, Borlido P, Botti S, Marques MAL, Patra A, Jana S, Samal P (2021)

Publication Type: Journal article

Publication year: 2021

Journal

Journal of Chemical Physics AIP Publishing

Book Volume: 155

Article Number: 104103

Journal Issue: 10

DOI: 10.1063/5.0059036

Abstract

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.

Involved external institutions

Technische Universität Wien / Vienna University of Technology AT Austria (AT) Friedrich-Schiller-Universität Jena DE Germany (DE) Martin-Luther-Universität Halle-Wittenberg (MLU) DE Germany (DE) Homi Bhabha National Institute (HBNI) IN India (IN)

How to cite

APA:

Tran, F., Doumont, J., Kalantari, L., Blaha, P., Rauch, T., Borlido, P.,... Samal, P. (2021). Bandgap of two-dimensional materials: Thorough assessment of modern exchange-correlation functionals. Journal of Chemical Physics, 155(10). https://doi.org/10.1063/5.0059036

MLA:

Tran, Fabien, et al. "Bandgap of two-dimensional materials: Thorough assessment of modern exchange-correlation functionals." Journal of Chemical Physics 155.10 (2021).

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