Electronic, Optical, and Elastic Properties of CaFI Monolayer and Acoustic Phonon Dispersion at Hypersonic Frequencies Using Density Functional Theory and beyond with Random Phase Approximation and Bethe-Salpeter Equation.

Abstract

The extraordinary properties of graphene have motivated us to investigate a novel 2D compound. In this framework, we study the structural, vibrational, electronic, optical, and elastic properties of a new two-dimensional CaFI monolayer, using DFT, GW, RPA, and BSE methodologies. The phonon dispersion curve of the CaFI monolayer exhibited no unstable phonon modes, confirming that this 2D sheet is dynamically stable. Our GW calculations show that the indirect bandgap energy value of CaFI is 6.52 eV. Interestingly, the bandgap rapidly decreased by improving the electric field value. Our BSE computations indicate that this monolayer becomes translucent when the incident light frequency exceeds the plasma frequency (6.50 eV). Also, we have computed the second and third elastic constants of CaFI by combining the DFT and RPA approaches with the homogeneous deformation method. Additionally, the longitudinal acoustic phonon dispersion of CaFI was studied. We have determined that the longitudinal acoustic wave velocity in our sheet is higher than the LA wave velocity of germanium measured using Brillouin or ultrasonic techniques.