Charge carrier transport and separation in pristine and nitrogen-doped graphene nanowiggle heterostructures...

Electronic structure methods are combined into a multiscale framework to investigate the electronic
transport properties of recently synthesized pristine and nitrogen-doped graphene nanowiggles and
their heterojunctions deposited on a substrate. Real-space Kubo-Greenwood transport calculations
reveal that charge carrier mobilities reach values up to 1,000 cm 2 V −1 s −1 as long as the amount of
substrate impurities is sufficiently low. Owing to their type-II band alignment, atomically precise
heterostructures between pristine and N-doped graphene nanowiggles are predicted to be excellent
candidates for charge carrier separation devices with potential in photoelectric and photocatalytic
water splitting applications.