Tuning the Electronic Band Gap of Oxygen-Bearing Cubic Zirconium Nitride: c-Zr3–x(N1–xOx)4

Research has shown that group IVB nitrides have a narrow direct electronic band gap, but there been few investigations into the dependence of gap on cation defects and whether tuning is possible by controlling level substitutional oxygen in c-Zr3–x(N1–xOx)4. We use combination soft X-ray spectroscopy density functional theory to study structure determine as well exciton binding energy an oxygen-bearing defect zirconium nitride, c-Zr2.86(N0.88O0.12)4, oxygen-free hafnium c-Hf3N4. Moreover, we extend our structural model consider substitution The results suggest can be precisely controlled between 1.47 1.84 eV (674–844 nm) adjusting stoichiometry, without adversely affecting structure. c-Zr2.86(N0.88O0.12)4 estimated 37 meV, much larger than current materials being used (GaAs). This combined with both stable demonstrates this material ideal candidate replace currently materials, such GaAs, infrared light-emitting diode applications.