Ti2VGe Heuslerene: Theoretical prediction of a novel 2D material
The electronic, optical and mechanical properties of the Heusler Ti2VGe compound in the bulk shape and a newly predicted graphene-like slice of, entitled as Heuslerene, are studied via the density functional theory (DFT), full-potential linearized augmented plane-waves plus local orbitals (FP-LAPW+lo) method, and generalized gradient approximation (PBE-GGA). Band structure (BS) and Magnetic calculations show it is a strong non-magnetic metal. Optical parameters, such as the real and imaginary parts of the dielectric function, the absorption coefficient, the energy loss function spectra, and the refractive index are investigated and the results show in general a redshift in all these parameters compared to those of the bulk form. Also, stability of the Heuslerene sheet is explored from various points of view, ended up with complete stability of this proposed nanosheet.