Cto-graphene: A Two-Dimensional Graphene Allotrope with High Hole Mobility Cto-graphene: A Two-Dimensional Graphene Allotrope with High Hole Mobility AITranslate

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DOI：https://doi.org/10.1021/acsaelm.3c00461

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Graphene allotropes with nonhexagonal carbon rings have huge potential in the application of field-effect transistors. However, two-dimensional nonhexagonal graphene allotropes with an appropriate band gap and a high hole mobility are still rare. Here, a novel two-dimensional graphene allotrope, cto-graphene, consisting of triangular and octagonal carbon rings was designed by using first-principles calculations. Cto-graphene is a metallic and anisotropic two-dimensional ultraplanar graphene allotrope with a band gap of 0.99 eV. The energy per atom of cto-graphene (−8.57 eV/atom) is much lower than that of penta-graphene and slightly larger than that of planar T-graphene, indicating that it is a metastable graphene allotrope. The calculated hole mobilities are 7.3 × 104 and 1.3 × 104 cm2 V–1 s–1along the armchair and zigzag directions, respectively. The carrier mobility depends on the structural orientation. The hole mobility of cto-graphene is better than those of some previously reported graphene allotropes, such as C568 and pentagraphyne. It is also an optical material, which corresponds to the absorption spectrum diffusing in the visible region and a portion of the ultraviolet region. The exceptional carrier mobility and superior optical performance make cto-graphene a potential candidate for future field-effect transistors, optical solar cells, and optoelectronic devices.