Recently two-dimensional hexagonal structures have been widely studied due to their unique electronic and magnetic properties as well as promising applications in nano-devices. In this paper, we present a density functional theory study of two-dimensional dehydrogenated pyrene-based polymerized material substitutionally doped using boron and nitrogen atoms. We systematically explore the electronic, structural, and magnetic properties of modified nanosheet additionally subjected to in-plane strain. As our results show, this material is vulnerable to modest strain which significantly affects its electronic and magnetic properties. Due to the excellent ability to modify properties in a wide range, this material is especially interesting for a wide variety of potential applications including nano-magnetic and spintronic devices as well as very effective magnetic strain sensors.

最近，二维六边形结构因其独特的电子和磁性特性以及在纳米器件中的应用前景而得到了广泛的研究。在本文中，我们提出了二维功能化的二维脱氢pyr基聚合材料的密度泛函理论研究，该材料被硼和氮原子取代掺杂。我们系统地研究了改性纳米片还承受面内应变的电子，结构和磁性。如我们的结果所示，这种材料容易受到适度的应变，这会严重影响其电子和磁性。由于具有出色的广泛修改属性的能力，