Electronic and optical properties of families of polycyclic aromatic hydrocarbons: A systematic (time-dependent) density functional theory study

►We present a systematic comparative study of families of PAHs. ► We computed electronic, optical, and transport properties as a function of size. ► We considered oligoacenes, phenacenes, circumacenes, and oligorylenes. ► Circumacenes have the best transport properties compared to the other classes. ► Oligorylenes are much more efficient in absorbing low-energy photons.