非晶氮化碳中的化学键合

arbon nitride films are deposited by dc magnetron sputtering and its chemical bonding is investigated using X-ray photoelectron spectroscopy, and near-edge X-ray absorption fine structure, and X-ray emission spectroscopy. X-Ray photoelectron spectroscopy spectra show that N1s binding states depend on substrate temperature, in which two pronounced peaks can be observed. The near edge X-ray absorption fine structure at C1s and N1s exhibits a similar absorption profile in the π* resonance region, but the σ* resonance is sharper in the N1s spectra. Ab initio calculation using quantum-mechanical density functional theory (DFT) is also carried out to study the bonding structure in amorphous carbon nitride, a-CN, in which the structural models from liquid quench containing 64 atoms are introduced. The properties simulated for a-CN are in agreement with the available experimental results. With various densities (at density of 2.0 and 2.9 g/cm3) and a nitrogen content 31.3 at% we providing an atomic level insight into the chemical bonding properties of these materials.