Optical properties of 2D Dirac materials (BeN4, IrN4, MgN4, PtN4 and RhN4): a density functional theory study
Abstract
Using density functional theory calculations, the optical properties of recently discovered 2D Dirac materials BeN4, IrN4, MgN4, PtN4, and RhN4 were examined. The study revealed that the metallic components significantly influence the electronic and optical properties of these materials. For instance, the absorption spectra of the experimentally synthesized material BeN4 can be increased by more than three orders of magnitude in the broad spectral range by substituting Be atoms with other metallic atoms such as Rh. This enhanced absorption is attributed to the substantial contribution of the metal atoms to the density of states of the system. Other optical parameters, such as refractive index and reflectivity, are also modified by the replacement of metal atoms. These findings highlight the possibility of manipulating the optical properties of such low-dimensional materials through metal atom substitutions.
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