The effective hole mass was calculated from the valence band of an infinite benzene wire, following the approach used by Tomfohr and Sankey for an infinite alkane wire. The valence band was computed using periodic DFT as implemented within the Vienna ab initio Simulation Package (VASP, Version 5.4.4). The Perdew, Burke, and Ernzerhof (PBE) GGA exchange-correlation functional was applied with a plane-wave cutoff of 400 eV to relax the geometry of the wire, following which the Heyd-Scuseria-Ernzerhof (HSE06) hybrid exchange-correlation functional was applied with the same energy cutoff to compute the electronic band structure of the optimized geometry. Interactions between nuclei and core electrons were described using the projector augmented wave method (PAW-PBE pseudotential, version 54 in VASP) and the Gaussian smearing method was applied with a width of 0.01 eV. The geometry of each wire was optimized using a 55 × 1 × 1 Monkhorst-Pack k-point grid and the quasi-Newton method in conjunction until the forces on the nuclei were less than 0.001 eV Å -1 . A larger Monkhorst-Pack kpoint grid of 75×1×1 was applied to compute the electronic band structure at the optimized geometry. The effective hole mass of an infinite benzene wire was calculated to be 0.13m e by fitting the maximum of the valence band to the parabolic function,