Sub-Nanometer Width Armchair Graphene Nanoribbon Energy Gap Atlas

摘要: Extended all-sp2-carbon macromolecules have the potential to replace silicon in integrated nanometer-scale devices. Up now, studies on electronic properties of such structures, for example, graphene nanoribbons, been focused mostly infinitely long limit, which is inadequate when approaching future devices with sub-10 nm control. Moreover, their variation has not systematically assessed as a function chemically diverse edge termini. Such knowledge central prototyping all-carbon circuits. Here, we present nanoribbon energy gap atlas based density functional tight-binding spin-polarized calculations nearly ten thousand randomly generated nanoribbons maximal nominal width 1 and an armchair edge. We classify ribbon families show that levels are strongly dependant termini states. notably reveal modulation bulk by 0.3 eV through minimal modifications put forward ...