A method for calculating electric conductivity under intrinsic defect of monolayer graphene
A single-layer graphene, intrinsic defect technology, applied in computing, electrical digital data processing, design optimization/simulation, etc., can solve problems such as affecting conductivity, destroying graphene, exceeding experimental measurement limits, etc., to achieve reliable technical support , analyze the effect of
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[0024] The present invention will be described in detail below with reference to the accompanying drawings and examples.
[0025] The invention provides a method for calculating the electrical conductivity under the intrinsic defects of single-layer graphene. According to the first-principle theory, combined with the commercial calculation program VASP, a structural model is established for the intrinsic defects of graphene, and the relationship between its structure and electronic characteristics is calculated and analyzed. Variety.
[0026] The first principle is one of the powerful and indispensable means in the early stage, peak stage and future of graphene research. This is because the unique structure and electronic properties of graphene are brought about by its nanoscale structural characteristics, and the first principle is to derive the macroscopic properties of the substance from the crystal structure without any fitting parameter factors. To analyze the influence ...
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