Pereira Marcelo L, da S Gomes Djardiel, Lima Kleuton A L, Nze Georges D A, Mendonça Fábio L L, Ribeiro Luiz A
University of Brasília, College of Technology, Department of Electrical Engineering, Brasília, Brazil.
University of Brasília, Faculty UnB Planaltina, Materials Science Postgraduate Program, Brasília, Brazil.
Sci Rep. 2024 Nov 21;14(1):28892. doi: 10.1038/s41598-024-79823-z.
We present a novel two-dimensional (2D) boron nitride allotrope, Irida- (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, with band gaps ranging from 2.4 to 3.2 eV. The material shows optical activity particularly in the visible and ultraviolet regions.
我们展示了一种新型二维（2D）氮化硼同素异形体，铱型氮化硼（Ir-BN），类似于全碳的铱型石墨烯（Ir-G）。预测的Ir-BN结构由交替的硼和氮原子组成，形成具有3元、6元和8元环图案的三种不同晶格。基于密度泛函理论（DFT）形式主义和从头算分子动力学（AIMD）模拟进行了第一性原理计算，以研究其结构、力学、电子和光学性质。Ir-BN晶格表现出良好的动力学和热稳定性，证明了它们作为新型二维材料的可行性。在力学性能方面观察到显著的各向异性，面内刚度根据方向不同在16至142 N/m之间，体模量在78至95 N/m之间。电子结构分析表明，Ir-BN是一种宽带隙半导体，带隙范围为2.4至3.2 eV。该材料尤其在可见光和紫外区域表现出光学活性。
