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A theoretical prediction on huge hole and electron mobilities of 6,6,18-graphdiyne nanoribbons

Two-dimensional 6,6,18-graphdiyne and the corresponding one-dimensional nanoribbons are investigated using crystal orbital method. Based on HSE06 functional, the one-dimensional confinement increases the band gaps. With band gaps larger than 0.4 eV, thirty-three 6,6,18-graphdiyne nanoribbons have larger majority carrier mobilities at room temperature than the highest value of armchair graphene nanoribbons. Unlike γ-graphdiyne, 6,6,18-graphdiyne nanoribbons have both huge hole and electron mobilities, depending on whether they are armchair or zigzag type. The huge mobilities are explained by crystal orbital analysis. The superior capabilities of 6,6,18-graphdiyne nanoribbons make them possible candidates for high speed electronic devices in complementary circuits.