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Chemical composition is the primary factor that determines the electronicband structure and thus also influences the optical properties of plasmonicceramics including nitrides and oxides. In this work, the optical and plasmonicproperties of TiN, ZrN and their hypothetical intermediate alloys Ti1-xZrxN (x=0, 0.25, 0.50, 0.75, and 1), are studied by using first-principles densityfunctional theory. We demonstrate the effects of electronic band structuretuning (band engineering) on the dielectric properties by varying theconcentration of metallic constituents. Our calculations reveal that bulkplasma frequency, onset of interband transitions, width of bulk plasmonresonance and cross-over frequency, can be tuned flexibly in visible spectrumregion by varying the amount of Zr concentration in Ti1-xZrxN alloy system. Wefound that low threshold interband energy onset (~1.95 eV) leads to high lossesin Ti rich compounds than that of ZrN which points to lower losses.

Band engineering of ternary metal nitride system Ti1-x ZrxN for plasmonic applications