Atomic structural and electronic bandstructure calculations for borophene

Density of states (DOS) and electronic bandstructure diagrams with (k) versus k are found for particular allotropes of borophene with much improved accuracy by ab initio quantum calculations using hybrid functionals of several types. The particular types of hybrid functionals are delineated in detai...

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Bibliographic Details
Published in:Materials research express 2021-02, Vol.8 (2), p.26301
Main Authors: Krowne, Clifford M, Sha, Xianwei
Format: Article
Language:English
Subjects:
2D borophene
ab initio calculations
Allotropy
Borophene
Density of states
DFT
electronic bandstructure
hybrid functionals
Mathematical analysis
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Summary:Density of states (DOS) and electronic bandstructure diagrams with (k) versus k are found for particular allotropes of borophene with much improved accuracy by ab initio quantum calculations using hybrid functionals of several types. The particular types of hybrid functionals are delineated in detail. Varying levels of k-point discretization are utilized to evaluate accuracy. Structural relaxation has been carefully applied prior to electronic bandstructure simulations. Results indicate whether or not one has regions in k-space which display Dirac type non-gapped behavior or parabolic gapped behavior. This work is required in order to determine what types of electronic uses 2D single atomic layer borophene is appropriate for in modern nanoscopic devices.
ISSN:2053-1591
2053-1591
DOI:10.1088/2053-1591/abdf7e