Improved electronic structure prediction of chalcopyrite semiconductors from a semilocal density functional based on Pauli kinetic energy enhancement factor

Ghosh, Arghya and Jana, Subrata and Niranjan, Manish K and et al, . (2022) Improved electronic structure prediction of chalcopyrite semiconductors from a semilocal density functional based on Pauli kinetic energy enhancement factor. Journal of Physics: Condensed Matter, 34 (7). ISSN 0953-8984

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Abstract

The correct treatment of d electrons is of prime importance in order to predict the electronic properties of the prototype chalcopyrite semiconductors. The effect of d states is linked with the anion displacement parameter u, which in turn influences the bandgap of these systems. Semilocal exchange-correlation functionals which yield good structural properties of semiconductors and insulators often fail to predict reasonable u because of the underestimation of the bandgaps arising from the strong interplay between d electrons. In the present study, we show that the meta-generalized gradient approximation (meta-GGA) obtained from the cuspless hydrogen density (MGGAC) (2019 Phys. Rev. B 100 155140) performs in an improved manner in apprehending the key features of the electronic properties of chalcopyrites, and its bandgaps are comparative to that obtained using state-of-art hybrid methods. Moreover, the present assessment also shows the importance of the Pauli kinetic energy enhancement factor, α = (τ - τ W )/τ unif in describing the d electrons in chalcopyrites. The present study strongly suggests that the MGGAC functional within semilocal approximations can be a better and preferred choice to study the chalcopyrites and other solid-state systems due to its superior performance and significantly low computational cost. © 2021 IOP Publishing Ltd.

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IITH Creators:
IITH CreatorsORCiD
Niranjan, Manish Khttps://orcid.org/0000-0002-4417-5107
Item Type: Article
Uncontrolled Keywords: band structures; chalcopyrite semiconductors; correlation; density of states; hybrid functional; meta-GGA functional; Pauli kinetic energy
Subjects: Others > Applied sciences
Others > Biochemistry
Physics
Chemistry
Divisions: Department of Chemistry
Department of Physics
Depositing User: . LibTrainee 2021
Date Deposited: 13 Jul 2022 12:20
Last Modified: 13 Jul 2022 12:20
URI: http://raiith.iith.ac.in/id/eprint/9643
Publisher URL: http://doi.org/10.1088/1361-648X/ac394d
OA policy: https://v2.sherpa.ac.uk/id/publication/11325
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