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

Sivasamy, Ramesh; Srinivasan, Marutheeswaran; Espinoza-Gonzalez, Rodrigo; Mosquera, Edgar

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.

Más información

Título según WOS: Electronic and optical studies on two-dimensional hydrogenated stirrup triels nitride nanosheets: A first-principle investigation
Título de la Revista: MATERIALS SCIENCE AND ENGINEERING B-ADVANCED FUNCTIONAL SOLID-STATE MATERIALS
Volumen: 264
Editorial: Elsevier
Fecha de publicación: 2021
DOI:

10.1016/j.mseb.2020.114978

Notas: ISI