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Hexagonal boron nitride (h-BN) is recognized as a 2D wide bandgap material with unique properties, such as effective photoluminescence and diverse lattice parameters. Nitride alloys containing h-BN have the potential to revolutionize the electronics and optoelectronics industries. The energy band structures of three boron-containing nitride alloys—BxAl1−xN, BxGa1−xN, and BxIn1−xN—were calculated using standard density functional theory (DFT) with the hybrid Heyd–Scuseria–Ernzerhof (HSE) function to correct lattice parameters and energy gaps. The results for both wurtzite and hexagonal structures reveal several notable characteristics, including a wide range of bandgap values, the presence of both direct and indirect bandgaps, and phase mixing between wurtzite and hexagonal structures. The hexagonal phase in these alloys is observed at very low and very high boron concentrations (x), as well as in specific atomic configurations across the entire composition range. However, cohesive energy calculations show that the hexagonal phase is more stable than the wurtzite phase only when x > 0.5, regardless of atomic arrangement. These findings provide practical guidance for optimizing the epitaxial growth of boron-containing nitride thin films, which could drive future advancements in electronics and optoelectronics applications. [ABSTRACT FROM AUTHOR]

The relationships of structural, magnetic, and electronic properties of bimetallic RhPt (n = 0-55) clusters with cuboctahedral structure as varying compositions have been investigated using density functional theory calculations. Our results indicate that the Pt atoms tend to segregate to the surface, especially locating at the vertex site, while the Rh atoms prefer to the core site. In random alloy structures, RhPt cluster has the lowest excess energy of −2.49 eV. However, the ordered core-shell structure, Rh@Pt, has much lower excess energy of −5.16 eV. In addition, our calculations have indicated that the total magnetic moments of bimetallic RhPt clusters are weakened except the RhPt with respect to Rh cluster, while the average local magnetic moments of Rh and Pt atoms are mainly enhanced compared with their pure phases. As for the electronic properties, the d -band center (|ε|) of Rh and Pt as well as the s- , p- , d-partial density of states ( s- , p- , d-PDOS) reveal the relationship between the electronic properties and structural stabilities. Meanwhile, the d-PDOS has interpreted the varying magnetic moments. Graphical Abstract: The stable bimetallic RhPt (n = 0-55) clusters with cuboctahedral structure as varying compositions are investigated by density functional theory calculations. [ABSTRACT FROM AUTHOR]