Electronic structure of chromium aluminum oxynitride by DV-Xα method and photoelectron spectroscopy

Electronic structure of chromium aluminum oxynitride is calculated with the embedded cluster method within the framework of discrete variational (DV)-Xalpha method. Then calculation i verified by comparing with the experiments of photoelectron spectroscopy such as X-ray photoelectron spectroscopy (XPS) and ultraviolet photoelectron spectroscopy (UPS). Electronic structure calculated theoretically is well consistent with photoelectron spectra under valence band. When nitrogen is substituted for oxygen in Cr-Al-O system, N2p level appears in the energy range between O2p and Cr3d level. So the valence band of chromium aluminum oxynitride becomes broader and the band gap becomes smal ler than that of chromium aluminum oxide. We expect that this valence band structure of chromium aluminum oxynitride change the transmittance slope in mask application. We can properl elucidate the electronic structure of chromium aluminum oxynitride system through the theoretical calculation and experimental verification.