∼0.9 eV, but the experimental value depends on various depositionĬonditions or parameters such as substrate temperature or doping. 8, 9 The theoretical optical band gap of Cu 3N is close to On the optical band gap of the deposited Cu 3N films. 7 Previously, the optical properties of Cu 3N are reportedīy several authors including the effect of N 2 gas pressure Semiconductor because of its vacancy doping. The Cu 3N crystal is an insulator, it transforms into a Is placed in the center with N 2 atoms at its corners. 6 Pure Cu 3N has a cubic anti-ReO 3-type structure, where the Cu atom (Cu 3N) has gained a lot of interest because of its applicationĪs an optical storage device in recorded media, 2− 4 in laser writing, 5 and as a battery material because of its uniqueĬhemical activity. Plays an important role in integrated circuits and optoelectronic Which are comparable with those from the theoretical approximation.įorce in the field of materials science. Index of the Cu 3N film are 1.44 eV and 2.14, respectively, The experimentally obtained optical band gap and refractive The Cu 3N thin film deposited by the DC magnetron-sputtering technique showsĪ polycrystalline structure with a nonstoichiometric Cu 3N phase. The density of states exhibitsĪ negligible deformation in Cu–N bonding. The conduction band is dominated by a very smallĪmount of Cu 3p and N 2p orbitals. Of their antibonding states which are also observed by molecular orbitals Orbitals in the near-valence band region ( M) because The band structure of the Cu 3N unit cell shows a strong hybridization of Cu 3d and N 2p Term is added in the local density approximation approach for improvement Of a Cu 3N film is performed by the first-principles study