2025/08/07 by Lima, Kleuton A. L., Laranjeira, Jose A. S., Silva, Alysson M. A. +5
#00-XX #FOS: Physical sciences #I.6.0 #J.2.0 #Materials Science (cond-mat.mtrl-sci) #Mesoscale and Nanoscale Physics (cond-mat.mes-hall)
paper · doi:10.48550/arxiv.2508.05013
We present a comprehensive first-principles investigation of three novel two-dimensional carbon allotropes: alpha-, beta-, and gamma-TODD-Graphene (TODD-G), composed of 3-8-12-16, 3-8-12-16, and 3-4-8-12 interconnected carbon rings with sp/sp2 hybridization, respectively. Structural optimization, phonon spectra, and ab initio molecular dynamics simulations confirm their thermal and dynamical stability. All phases exhibit metallic electronic behavior, with distinct Dirac-like features and tilted Dirac cones that suggest anisotropic charge transport. Mechanical analysis reveals tunable anisotropy: alpha-TODD-G is strongly anisotropic, beta-TODD-G shows moderate anisotropy, and gamma-TODD-G displays an almost isotropic mechanical response. Optical spectra further differentiate the phases, with gamma-TODD-G showing strong absorption in the infrared region, while alpha- and beta-TODD-G mainly absorb in the visible and ultraviolet ranges.