Toward automated screening of band gap sensitivity in 2D materials

Computational materials science relies on simple, yet efficient, measures and indicators of the modeled materials’ properties. Ideally, the desired properties should be linked to such scalar quantities that can be obtained in polynomial time and efficiently integrated within automated high-throughpu...

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Bibliographic Details
Published in:JPhys materials 2023-10, Vol.6 (4), p.45004
Main Authors: Fanta, Roman, Dubecký, Matúš
Format: Article
Language:English
Subjects:
2D materials
Allotropy
band structure
DFT
Electron density
Energy gap
high-throughput screening
Materials science
MXenes
optical properties
Polynomials
Screening
Sensitivity
Two dimensional materials
Unit cell
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Summary:Computational materials science relies on simple, yet efficient, measures and indicators of the modeled materials’ properties. Ideally, the desired properties should be linked to such scalar quantities that can be obtained in polynomial time and efficiently integrated within automated high-throughput screening loops for screening and sorting out the evaluated materials to the desired categories. Here, we focus on the freestanding gapped 2D materials and scalar indicator of their band gap sensitivity to the presence of additional stacked 2D layer/s. The proposed measure uses only a freestanding model of a given material, and it is based on an automated integration of the electron density of frontier orbitals extending into the vacuum within the model unit cell. The usefulness and limitations of such an approach for materials pre-screening are demonstrated on a handful of 2D materials, like, e.g. MXenes, graphane, fluorographene, or, allotropes of phosphorus.
ISSN:2515-7639
2515-7639
DOI:10.1088/2515-7639/acef97