Abstract:Due to the huge degree of freedom of structure, the optimal design of thermoelectric conversion performance of defective graphene nanoribbons is one of the difficulties in the field of materials research. In this paper, the thermoelectric properties of graphene nanoribbons with 5-7 ring defects were optimized using non-equilibrium Green's function combined with Bayesian algorithm.The results show that the Bayesian algorithm is effective and advantageous in the search of graphene nanoribbons with 5-7 ring defec… Show more
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