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.