Two-dimensional boron nitride allotrope Irida-B₁₂N₁₂ with 3-6-8 membered rings and wide-bandgap semiconducting properties.

ABSTRACT: We present a novel two-dimensional (2D) boron nitride allotrope, Irida- B12 N12 (Ir-BN), analogous to the all-carbon Irida-Graphene (Ir-G). The predicted structure of Ir-BN consists of alternating boron and nitrogen atoms, forming three distinct lattices with 3-, 6-, and 8-membered ring patterns. First-principles calculations based on density functional theory (DFT) formalism and ab initio molecular dynamics (AIMD) simulations were performed to investigate its structural, mechanical, electronic, and optical properties. The Ir-BN lattices exhibit good dynamical and thermal stability, supporting their viability as new 2D materials. Substantial anisotropy is observed in the mechanical properties, with in-plane stiffness ranging from 16 to 142 N/m, depending on the direction, and bulk moduli b

SUBMITTER: Pereira ML 

PROVIDER: S-EPMC11582624 | biostudies-literature | 2024 Nov

REPOSITORIES: biostudies-literature