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- W4387607230 abstract "Two-dimensional (2D) transition metal borides, have recently attracted tremendous interest and become an emerging class of 2D materials due to their intriguing properties. We report systematic investigation of stability, electronic properties and optical activity of 2D-TiB2nanosheets using first-principles calculations. By combining elastic and phonon-dispersion calculations, we substantiated the mechanical and dynamic stability of 2D-TiB2nanosheets. Our results of elastic calculations reveal that addition of an extra layer destroys the auxetic behavior of monolayer 2D-TiB2with significant reduction in the brittleness. Further, based on the spin-polarised electronic structure calculations, we find that a low-dimensional metallic state of monolayer can be acheived by tuning the distance between the titanium and boron layers. The calculations clearly reveal that metallic nature does not destroys the auxetic behaviour of monolayer. Subsequently, we investigated the optical response of 2D-TiB2nanosheets (monolayer and bilayer) at the level of density functional theory and many-body perturbation theory. The results obtained by solving Bethe-Salpeter equation (GW+BSE formalism) shows that excitonic effects causes a slight blue-shift in the absorption spectra of the nanosheets with monolayer being optically active with sharp peaks in infrared and ultraviolet regions while bilayer shows the reduced optical activity across wide range of photon energies spanning the near-infrared to ultraviolet region. In addition, electronic polarizability of the nanosheet decreases with addition of another layer in monolayer 2D-TiB2. Further investigation of transition probabilities clearly indicates that the response of monolayer at dirac point is tunable by spin-orbital coupling effects which makes these nanosheets promising for spintronic applications. The bilayer exhibits distinct electronic, and optical properties compared to monolayer. Our study unravels the structural, elastic, electronic, and optical properties of 2D-TiB2nanosheets and suggests them as promising candidate for variety of optoelectronic and spintronic applications.
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- W4387607230 created "2023-10-14" @default.
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- W4387607230 date "2023-10-13" @default.
- W4387607230 modified "2023-10-15" @default.
- W4387607230 title "Excitonic effects on the optical spectra of TiB<sub>2</sub> nanosheets" @default.
- W4387607230 doi "https://doi.org/10.1088/1361-648x/ad0353" @default.
- W4387607230 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/37832563" @default.
- W4387607230 hasPublicationYear "2023" @default.
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