Propylenidene: A New Carbon Two-dimensional Material Featuring Tilted Dirac Cones

Abstract: Two-dimensional (2D) carbon allotropes have drawn significant interest owing to their impressive physical and chemical characteristics. Following graphene's isolation, a wide range of 2D carbon materials has been suggested, each with distinct electronic, mechanical, and optical traits. Rational design and synthesis of new 2D carbon structures hinge on experimentally reported precursors. Here, we present a 2D carbon allotrope, propylenidene (PPD), originating from the highly strained bicyclopropylidene precursor. PPD forms a rectangular lattice with 3, 8, and 10-membered carbon rings. Density functional theory (DFT) simulations investigate its structural, electronic, mechanical, and optical properties. Our study shows PPD is semi-metallic, featuring three tilted Dirac cones at the Fermi level. PPD exhibits absorption in the infrared and visible range, showing directional dependence in its response. Mechanically, PPD exhibits marked anisotropy; Young's modulus ($Y$) of 219.71 N/m in one direction and 106.16 N/m in the opposite, with an anisotropy ratio of 2.07. The shear modulus ($G$) ranges from 65.38 N/m to 32.39 N/m, yielding an anisotropy ratio of 2.02, reflecting strong directional dependence. These findings underscore the potential of this novel monolayer in applications such as energy storage, gas sensing, and optoelectronics.