Electronic and optical studies on two-dimensional hydrogenated stirrup triels nitride nanosheets: A first-principle investigation

[Display omitted] •Electronic structure of the hydrogenated trials stirrup sheets behave as semiconductor.•Optical studies confirms that the sheets can be used in optoelectronic applications.•Mulliken population charge analysis confirms the hydridic surfaces.•Hydridic surface is used for DNA cleavag...

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Published in:Materials science & engineering. B, Solid-state materials for advanced technology Solid-state materials for advanced technology, 2021-02, Vol.264, p.114978, Article 114978
Main Authors: Sivasamy, Ramesh, Srinivasan, Marutheeswaran, Espinoza-González, Rodrigo, Mosquera, Edgar
Format: Article
Language:English
Subjects:
Absorption spectra
Atomic properties
Electric fields
Electronic structure
Energy levels
First principles
Graphene
Hydridic surface
Hydrogenation
N-type semiconductors
Nanosheet
Nanosheets
Nitrides
Nitrogen atoms
Optical properties
Physical properties
Semiconductor
Stirrup conformer
Surface properties
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Summary:[Display omitted] •Electronic structure of the hydrogenated trials stirrup sheets behave as semiconductor.•Optical studies confirms that the sheets can be used in optoelectronic applications.•Mulliken population charge analysis confirms the hydridic surfaces.•Hydridic surface is used for DNA cleavage, H2 evolution, energy storage, and catalyst. The achievement of graphene has stimulated the development of othertwo-dimensional nanosheets, which are evidenced to be an emerging material for energy application because of their exclusive structure and outstanding physical properties. The surface properties can be tuned using surface functionalization. Herein we reportthe first principle investigation of the structure, electronic structure, and optical behavior on hydrogenated triels nitride stirrup nanosheets. Our results reveal that the nanosheets are n-type semiconductors. The partial density of states confirms that the p-orbitals of the triels metal and nitrogen atoms are contributing more near the Fermi energy level. The Mulliken population charge analysis exposes the partial hydridic surface in the nanosheets. The dielectric function, absorption spectra, refraction index, optical conductivity, and loss function of the hydrogenated stirrup triels nanosheets are studied in different electric field polarizations.
ISSN:0921-5107
1873-4944
DOI:10.1016/j.mseb.2020.114978