Study on local structures of C_xN_1-x films by first-principles 1s orbital energy calculations

The 1s orbital energy of carbon and nitron in α-C₃N₄, β-C₃N₄ and graphitic-C₃N₄ structures were calculated using the First-Principles method. The all-electron mixed-basis approach was used for the calculations. The numerical results were then compared to the results from the X-ray photoelectron spectroscopic study. The local structure of an amorphous C_xN_1-x was found to be similar to that of β-C₃N₄ or graphitic-C₃N₄.