Durandurdu, Murat2024-08-202024-08-20202400223093https://doi.org/10.1016/j.jnoncrysol.2024.123090https://hdl.handle.net/20.500.12573/2331This study utilizes ab initio molecular dynamics simulations to explore the structure and properties of amorphous boron carbonitride (a-BC4N). A 432-atom model, generated via a conventional melt-and-quench technique, exhibits a graphite-like structure with all elements possessing an average coordination number of about 3.0. C atoms dominate within individual layers, interspersed with distinct BN domains. This atomic arrangement deviates considerably from that proposed for crystalline BC4N structures. Despite this structural variation, the a-BC4N model is likely a narrow band gap semiconductor (0.15 eV), similar to its crystalline counterparts. In terms of mechanical properties, a-BC4N demonstrates similarities with various layered materials while exhibiting a notably larger bulk modulus.enginfo:eu-repo/semantics/closedAccessab initioAmorphousBoron carbonitrideGraphite-likearticle63916