“…The calculation results obtained by density functional theory [31] and many other experimental observation suggest that pure zinc nitride is of semiconductor character and conduction is n-type. For n-type semiconductors, optical band gap E g have been shown to be related with carrier concentration (n e ) [48,49] and through carrier concentration, E g also depends on many other parameters like resistivity (r), mobility (m), reaction/sputtering gas concentration [24], annealing process [26], reaction temperature [44], impurities, oxidation conditions, film or nanostructure thickness etc. According to density functional theory [31], optical transition is strongly affected by the native or intrinsic defects and accidental defects introduced in the product like N vacancy, Zn vacancy, selfinterstitial N or Zn defects.…”