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

SUBMITTER: Barhoumi M 

PROVIDER: S-EPMC9096925 | biostudies-literature | 2022 May

REPOSITORIES: biostudies-literature