(32) Structural, elastic, electronic, and optical properties of lithium halides (LiF, LiCl, LiBr, and LiI) have fully been determined using the first-principle calculations. (31) The structural stabilities and electronic structure of high-angle grain borders in crystalline cesium lead halides were explored by Guo et al. The structural and electronic properties of the CaFI bulk have been explored by El Haj Hassan and colleagues. Furthermore, using density functional theory (DFT) (30) and beyond, (27) the electro-optic properties of PbFCl and PbFI monolayers have been discovered. (29) have estimated the electronic and optical aspects of bismuth oxyhalides. (28) From ab initio calculations, Barhoumi et al. For instance, the electronic features of Pb–I insufficient lead halide perovskites have been calculated by Zheng et al. (26,27) Theoretically, there are several investigations on the physical properties of halides. In this direction, we have recently achieved, a new type of systems of films, which is 2D halides. The field of investigation on two-dimensional materials has been very effective for developing new composites (25,26) that have distinct features compared with other elements, which can be employed in the production of new electronic devices. (23,24) Accordingly, the quest for new 2D materials with wide band gaps and stable dynamically became required to circumvent this lack. (19−22) Unfortunately, the TMD band gap energy (E g) value does not exceed 3.0 eV consequently, they are not fitting for optoelectronic applications, for example, in photocatalytic water splitting. (11) Among these 2D compounds are silicene, (12) transition metal dichalcogenides (TMDs), (13) phosphorene, (14,15) Janus transition metal dichalcogenides (JTMDs), (16) transition-metal compounds (TMC), (17,18) and so on. This handicap opened the highway to identify unique two-dimensional materials (2D) by mechanical exfoliation (10) or physical vapor deposition. Although it is effective at quickly transporting electrons, graphene has a handicap: unlike the materials from which the transistors in our computers are created, it is not a semiconductor. Graphene allows a wide variety of potential applications, (8) from electronics to composite materials, (9) and it is relatively inexpensive to produce compared with other materials. It is also a transparent conductor, exceptionally combining optical and electrical functionality. Graphene is impermeable to molecules and exhibits high thermal and electrical conductivity, (6,7) permitting electrons to flow much faster than silicon. Graphene is a miracle material (4,5) that humankind stumbled upon almost by accident, in experiments that saw rolls of tape and flying frogs scroll by. In nature, the stacking of layers of graphene forms graphite, which is commonly found in our pencil mines. Graphene (1−3) is a two-dimensional crystal of carbon atoms spread evenly in a hexagonal honeycomb-shaped lattice. 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. Additionally, the longitudinal acoustic phonon dispersion of CaFI was studied. Also, we have computed the second and third elastic constants of CaFI by combining the DFT and RPA approaches with the homogeneous deformation method. Our BSE computations indicate that this monolayer becomes translucent when the incident light frequency exceeds the plasma frequency (6.50 eV). Interestingly, the bandgap rapidly decreased by improving the electric field value. Our GW calculations show that the indirect bandgap energy value of CaFI is 6.52 eV. The phonon dispersion curve of the CaFI monolayer exhibited no unstable phonon modes, confirming that this 2D sheet is dynamically stable. 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 extraordinary properties of graphene have motivated us to investigate a novel 2D compound.
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