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

Authors: F. Tran, J. Doumont, L. Kalantari, P. Blaha, T. Rauch, P. Borlido, S. Botti, M.A.L. Marques, A. Patra, S. Jana, and P. Samal

Ref.: J. Chem. Phys. 155, 104103 (2021)

Abstract: The density functional theory (DFT) approximations that are the most accurate for the calculation of band gap of bulk materials are hybrid functionals like HSE06, the MBJ potential, and the GLLB-SC potential. More recently, generalized gradient approximations (GGA), like HLE16, or meta-GGAs, like (m)TASK, have proven to be also quite accurate for the band gap. Here, the focus is on 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 [Rauch et al., Phys. Rev. B 101, 245163 (2020) and Patra et al., J. Phys. Chem. C 125, 11206 (2021)]. Due to the lack of experimental results for the band gap of 2D systems, G0W0 results were taken as reference. It is shown that the GLLB-SC potential and mTASK functional provide the band gaps 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.

Citations: 6 (Google scholar)

DOI: 10.1063/5.0059036

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Bibtex:

@article{Tran_2021,
	doi = {10.1063/5.0059036},
	url = {https://doi.org/10.1063%2F5.0059036},
	year = 2021,
	month = {sep},
	publisher = {{AIP} Publishing},
	volume = {155},
	number = {10},
	pages = {104103},
	author = {Fabien Tran and Jan Doumont and Leila Kalantari and Peter Blaha and Tom{\'{a}}{\v{s}} Rauch and Pedro Borlido and Silvana Botti and Miguel A. L. Marques and Abhilash Patra and Subrata Jana and Prasanjit Samal},
	title = {Bandgap of two-dimensional materials: Thorough assessment of modern exchange{\textendash}correlation functionals},
	journal = {The Journal of Chemical Physics}
}