Results in Physics (Feb 2024)
Electronic and optical properties of ScOX (F, Cl, Br) two-dimensional materials scandium based-material using Ab initio calculations
Abstract
Two-dimensional monolayers such as scandium oxyhalides are future compounds for prospective optoelectronics, quantum information, and quantum technologies. These two-dimensional materials have attracted much attention for fundamental and applied research due to their outstanding electronic and optical properties. In this framework, we investigate the electronic and optical properties of two-dimensional ScOX (F, Cl, Br) compounds scandium-based materials employing density functional theory calculations. Our two-dimensional single-layer structures are dynamically stable, as evidenced by the phonon dispersion curves, which showed no unstable phonon modes. The TDOSs and BS calculations show that these 2D sheets are wide-band-gap semiconductors. Our spin-up and spin-down computations demonstrate that our monolayers are non-magnetic compounds. The imaginary part of the dielectric function of these two-dimensional materials disappears at around 30.00 eV, which is the energy dissipation function. Our compounds appear transparent once the incident light’s frequency surpasses the plasma frequency (30.00 eV). The importance of absorption coefficient and gap energy suggests that these materials will be an effective compounds for optoelectronic applications.
