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First-Principles Computational Studies of the Electronic and Optical Properties of M-C16 Carbon

Li Peng


Based on the first-principles calculation method of density functional theory, we designed a new all-sp2 hybrid M-C16 carbon with a zigzag carbon chain. The results show that M-C16 carbon has good stability and symmetric nodes appear in the Brillouin zone of this structure. Moreover, we further studied the optical properties of M-C16 carbon, which showed that it has a strong absorption in the ultraviolet range and can be used in solar cells and optoelectronic devices. This study not only provides new ideas for the construction of novel 3 D topological carbon allotropes, but also promotes the development of novel carbon allotropes with novel electron and transport properties.


First-Principles Calculation; Optical Properties; Graphene

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DOI: http://dx.doi.org/10.18686/ag.v7i1.9777