The superconducting transition temperature (TC) of rock-salt type niobium nitride (δ- NbN) typically varies between 9 to 17 K and the theoretically predicted value of 18 K has not been achieved hitherto. The lowTCinδ- NbN has been assigned to some structural disorder which is always present irrespective of the microstructure (polycrystalline or epitaxial), methods or conditions adopted during the growth of NbN thin films. In this work, we investigate the atomic origin of such suppression of theTCinδ- NbN thin films by employing combined methods of experiments andab initiosimulations. Sputteredδ- NbN thin films with different disorder were studied using the synchrotron-based N and Nb K-edge x-ray absorption spectroscopy techniques. A strong correlation between the superconductivity and the electronic structure reconstruction was observed. The theoretical analysis revealed that under N-rich growth conditions, atomic and molecular N-interstitial defects assisted by cation vacancies form spontaneously and results into a smeared electronic structure around Fermi-level. The role of electronic smearing on theTCis thoroughly discussed.
Keywords: density functional theory; disorder; superconducting thin films; transition metal nitrides; x-ray absorption spectroscopy.
© 2021 IOP Publishing Ltd.