Durandurdu, Murat2025-09-252025-09-2520250021-89791089-7550https://doi.org/10.1063/5.0244715https://hdl.handle.net/20.500.12573/4414This study investigates the atomic structure, bonding, and electrical and mechanical properties of amorphous silicon boron nitride (a-Si2BN) using ab initio molecular dynamics simulations. The simulations reveal a distinct phase-separated structure comprising Si-rich and BN-rich domains. BN layers are embedded within the amorphous Si matrix, with only a few bridging atoms linking these regions. The Si-rich region exhibits topological similarities to amorphous silicon, albeit with notable structural distortions. Electronic structure calculations indicate semiconducting behavior with a small bandgap, while mechanical property analysis shows a moderate bulk modulus and Young's modulus, achieving a balance between rigidity and elasticity. These findings position a-Si2BN as a promising material for advanced applications, including flexible electronics, high-temperature semiconductors, and energy storage devices. While the proposed structure is currently hypothetical, its potential experimental realization could open new avenues in material design for emerging technologies.eninfo:eu-repo/semantics/closedAccessArticle10.1063/5.02447152-s2.0-85217894175