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

Sivasamy, R and Srinivasan, M and Espinoza-González, R and Mosquera, E (2021) Electronic and optical studies on two-dimensional hydrogenated stirrup triels nitride nanosheets: A first-principle investigation. In: Materials Science and Engineering B: Solid-State Materials for Advanced Technology, 264 .

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Abstract

The achievement of graphene has stimulated the development of other two-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 report the 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.

Item Type:	Journal Article
Publication:	Materials Science and Engineering B: Solid-State Materials for Advanced Technology
Publisher:	Elsevier Ltd
Additional Information:	The copyright for this article belongs to Elsevier Ltd.
Keywords:	Computerized tomography; Electric fields; Electric losses; Electronic structure; Hydrogenation; Nitrides; Optical conductivity, Dielectric functions; Electric-field-polarization; Energy applications; Mulliken populations; N-type semiconductors; Partial density of state; Surface Functionalization; Two dimensional nanosheets, Nanosheets
Department/Centre:	Division of Chemical Sciences > Inorganic & Physical Chemistry
Date Deposited:	13 Apr 2023 10:02
Last Modified:	13 Apr 2023 10:02
URI:	https://eprints.iisc.ac.in/id/eprint/80632

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