Marcelo L. Pereira Júnior · Djardiel S. Gomes · Kleuton A. L. Lima · Georges D. A. Nze · Fábio L. L. de Mendonça · Luiz A. Ribeiro Júnior
We present a novel two-dimensional (2D) boron nitride allotrope, Irida-B12N12 (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 between 78 and 95 N/m. The electronic structure analysis reveals that Ir-BN is a wide-bandgap semiconductor.
Scientific Reports, 2024 · Fator de impacto 4,9.
DOI 10.1038/s41598-024-79823-z