First-principles study of optical properties of α-CuSe/klockmannite: Bulk and nano-layers

摘要: Abstract The optical properties of α-CuSe bulk and its nano-layers (NLs) have been studied by the first principles theoretical study in framework density functional theory. These are calculated with regard to dielectric function, refractive index, extinction coefficient, reflection absorption energy-loss conductivity. To create NLs, two different thicknesses through CuSe chosen (0001) direction as second thicknesses. former thickness is divided into six NLs variant alternations. same chemical composition structural isomers. Among most stable NL double compared state. imaginary part function has a main peak at low energies because conductive compound electronic structure shows that they remained x (or y ) direction, but interestingly behavior an ultra-low electrical conductivity z direction. curves show anisotropic feature between directions. In range infrared red light, n ( ω ), very large, about 6, while 3. Results wide solar spectrum from ultraviolet.