Niobium-doped zinc oxide (NZO) thin films were synthesized under ambient temperature via reactive magnetron co-sputtering, representing a tailorable transparent conductive oxide platform. This work combines experimental fabrication and broadband characterization with first-principles density functional theory calculations to investigate the material's properties. Experimentally, the niobium (Nb) content was controlled by varying the sputtering power (from 0 to 75 W) on a Nb target while co-sputtering zinc. Structural, electrical, and optical properties were characterized over a wide spectral range (200 nm–30 μm). Increasing the Nb doping concentration resulted in films with improved (002) c-axis crystallinity, lower electrical resistivity reaching a minimum of 2.40 x10−3 Ω cm, and enhanced near-infrared (NIR) reflectance, all while maintaining high transparency in the visible region. Density functional theory calculations of NZO revealed that incorporating an oxygen vacancy proximate to the Nb dopant is critical, where this model produced calculated optical property trends in significantly better agreement with our experimental results. This combined approach demonstrates that the optoelectronic behavior of NZO is governed by a synergy between the Nb dopant and oxygen deficiency, providing a predictive framework for designing advanced optical coatings.
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