Study on the electronic structure and optical properties of TiN films based on the first-principle

摘要

Base on the first-principles, the energy band and optical properties of TiN thin films were modeled by the materials studio (MS) programm. The energy band, total density of states (DOS), dielectric function, absorption and reflectivity of TiN were studied. The results suggested that the Fermi energy (E-F) passes through the energy band with dense distribution of energy levels, moreover, the total density of states crosses the E-F, suggested that TiN belongs to metalloid, and determined by electronics in Ti-3d state. Meanwhile, the structure of energy band was affected by pressure, but the influence of temperatures is weak. The reflectivity of TiN to red light (1.63 eV to 1.97 eV) is lower than that of blue light (2.53 eV to 2.75 eV). Moreover, TiN has a higher reflectance in the infrared region, and showed translucent in the visible light region and the static permittivity of TiN is about 39.24 F/m.