T-pentagraphene: A New Carbon Network with Enriched Properties

Abstract The discovery of novel two-dimensional (2D) semiconducting carbon networks is crucial for advancing next-generation all-carbon electronics. We are proposing a novel two-dimensional semiconducting carbon allotrope, termed as T-pentagraphene, which may be consider as a blend of pentagraphene and T-graphene. This structure is energetically more favorable than other graphyne family members, including experimentally synthesized graphyne and graphdiyne monolayers. Density functional theory (DFT) and ab initio molecular dynamics (AIMD) simulations confirm that this new carbon allotrope is dynamically, thermally, and mechanically stable; capable of withstanding temperatures up to 2000 K. T-pentagraphene exhibits an intrinsic semiconducting nature, band gap as large as 3.07 eV, close to TTH-carbon (3.23 eV), penta-graphene (3.25 eV), tetrahexcarbon (3.70 eV), TO-C10 (3.97 eV). Additionally, it demonstrates an ultrahigh hole carrier mobility of 1.619 × 105 cm2·V–1·s–1 (HSE06) and outstanding optical properties, covering entire the UV region. Due its ultrahigh hole carrier mobility alongside superior optical performance, makes T-pentagraphene a promising candidate for next-generation electronics and optoelectronic devices. We also investigate the mechanical properties of T-pentagraphene, including its Young’s modulus, in-plane stiffness, Poisson’s ratio, bulk modulus, and shear stiffness under applied mechanical strain. Owing to its exceptional multifunctional properties including electronic, optical and mechanical, T-pentagraphene suggest its strong potential for influencing various scientific and nanotechnology applications.