Excitonic effects on the optical spectra of TiB2 nanosheets

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-TiB2 nanosheets using first-principles calculations. By combining elastic and phonon-dispersion calculations, we substantiated the mechanical and dynamic stability of 2D-TiB2 nanosheets. Our results of elastic calculations reveal that addition of an extra layer destroys the auxetic behaviour of monolayer (ML) 2D-TiB2 with significant reduction in the brittleness. Further, based on the spin-polarised electronic structure calculations, we find that a low-dimensional metallic state of ML can be achieved by tuning the distance between the titanium and boron layers. The calculations clearly reveal that metallic nature does not destroys the auxetic behaviour of ML. Subsequently, we investigated the optical response of 2D-TiB2 nanosheets (ML and bilayer (BL)) 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 ML being optically active with sharp peaks in infrared (IR) and ultraviolet (UV) regions while BL shows the reduced optical activity across wide range of photon energies spanning the near-IR to UV region. In addition, electronic polarisability of the nanosheet decreases with addition of another layer in ML 2D-TiB2. Further investigation of transition probabilities clearly indicates that the response of ML at Dirac point is tunable by spin–orbital coupling effects which makes these nanosheets promising for spintronic applications. The BL exhibits distinct electronic, and optical properties compared to ML. Our study unravels the structural, elastic, electronic, and optical properties of 2D-TiB2 nanosheets and suggests them as promising candidate for variety of optoelectronic and spintronic applications.