Two-dimensional carbon semiconductor: Density functional theory calculations

Article

关键词: TOTAL-ENERGY CALCULATIONS;    WAVE BASIS-SET;    GRAPHENE NANORIBBONS;    ELECTRONIC-STRUCTURE;    ELASTIC PROPERTIES;    NANOTUBES;    MOLECULES;    DEFECTS;    GAS;    ALLOTROPES;   

DOI  :  10.1103/PhysRevB.82.073410

来源: SCIE

【 摘 要 】

We show that patterned defects can be used to disrupt the sublattice symmetry of graphene so as to open up a band gap. This way of modifying graphene's electronic structure does not rely on external agencies, the addition of new elements or special boundaries. The method is used to predict a planar, low energy, graphene allotrope with a band gap of 1.2 eV. This defect engineering also allows semiconducting ribbons of carbon to be fabricated within graphene. Linear arrangements of defects lead to naturally embedded ribbons of the semiconducting material in graphene, offering the prospect of two-dimensional circuit logic composed entirely of carbon.

【 授权许可】

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