Hybrid Functional Calculation of Defects in Pseudo‐binary Indium Oxynitride

Abstract

AbstractIndium oxynitride (InOxNy) is an attractive material that shows multi‐functionality in electronic and optical applications due to its wide range tunable band gap. However there were only few studies available for this interesting material, especially on defect structure. In this work, first‐principles calculation based on Density Functional Theory (DFT) within the Heys, Scuseria and Ernzerhof (HSE) hybrid functional for exchange‐correlation energy was performed to investigate atomic structure, electronic properties and role of oxygen (O) defects occurred by means of their defect formation energies. The defect formation energies of both oxygen defects were compared with all possible native point defects in indium nitride. Our results revealed that O atom prefers to substitute in N site since it has lowest formation energy for all equilibrium crystal growth conditions. This result is consistent with the experimental observations by RF magnetron sputtering method. Moreover, the energy gap of indium nitride calculated by HSE method is 0.710 eV. The HSE calculation showed that the O antisite slightly widening the indium nitride band gap to 0.766 eV while the N vacancy gives wider indium nitride band gap of 1.410 eV. The complex defects of N vacancy and O antisite were also performed and discussed.