A first-principles study of the electronic, structural, and optical properties of CrN and Mo:CrN clusters

CrN, one of the most investigated transition metal nitrides, is noted for its wear, corrosion, and oxidation resistance. It also has many other unique chemical and mechanical properties. In the present study, we conducted a density functional theory (DFT) analysis to probe the structural, electronic, and optical properties of pristine and Mo-doped CrN structures in non-crystalline phases using different combinations in which one or two Cr and/or N atoms were substituted by Mo. This study found that the Cr₄Mo₂N₂ structure was chemically and energetically the most stable species among the six considered clusters (Cr₄N₄, Cr₃Mo₂N₃, Cr₄Mo₂N₂, Cr₂Mo₂N₄, Cr₄MoN₃, and Cr₃MoN₄). The DFT-derived electronic structure predicted that the Cr₃Mo₂N₃ and Cr₄MoN₃ clusters possess magnetic susceptibility. Computed infrared (IR), Raman, and ultraviolet–visible (UV–Vis) analyses indicated that the Cr₄N₄ and Cr₄Mo₂N₂ clusters were naturally stable. This should enable these clusters to serve as light-harnessing materials for strategic applications in solar selective surfaces.