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, Cr3Mo2 N-3, 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.