Electronic transport properties of selected carbon π-bowls with different size, curvature and solid state packing

First-principles calculations combined with the Boltzmann transport theory are used to investigate the electronic transport properties of four members of the extended family of indenocorannulene molecular crystals. The results for the electrical conductivity suggest that all indenocorannulene derivatives should exhibit transport characteristics significantly improved compared to the parent corannulene. In particular, the transport properties of 1,2,4-triindenocorannulene crystal are found to be comparable for electron doping and likely surpass for hole doping the values achievable in sumanene, assuming the same carrier lifetimes. The findings point to a large sensitivity of the charge-carrier conductivity to the size as well as stacking direction of the carbon-rich π-bowls and indicate that this class of corannulene derivatives can provide new structural motifs that can be further tuned to achieve high-performance materials for organic electronic devices.