Design of biphenylene-derived tunable dirac materials

Abstract

The exploration of carbon allotropes has unveiled a series of two-dimensional (2D) materials with unique electronic and mechanical properties, yet the need for stable structures with tailored electronic properties persists. In this study, we introduce a new class of 2D carbon allotropes derived from the biphenylene network (BPN), incorporating acetylenic linkages to tune their structural and electronic characteristics. Through density functional theory calculations, we identified ten novel BPN-derived structures that exhibit both energetic and dynamic stability, confirmed by cohesive energy and phonon spectrum analyses. Among them, BPN-02 and BPN-04 are metallic, featuring critically-tilted type-III Dirac cones under $\sim 5$ % biaxial strain, while BPN-22 is a semiconductor with a band gap of 0.95 eV and exhibits highly anisotropic carrier mobility. Additionally, these structures demonstrate significant anisotropy in their elastic properties, further distinguishing them from other 2D carbon materials like graphene. Our findings suggest that these novel BPN-based structures have strong potential for next-generation electronic and optoelectronic applications, providing new avenues for the design and synthesis of advanced carbon materials.