Abstract
In this work, we present a systematic simulation study of numerous copper (Cu) grain boundaries with the nonequilibrium Green's function (NEGF) framework based on the Density Functional Theory (DFT). In order to evaluate the effect of specific resistivity of various grain boundary profiles we developed the required methodology and we proposed an analytical equation for predicting the specific resistivity at each GB configuration. Moreover, in this work we also considered different crystal transport orientations and coincidence site lattices. Based on our simulations, we found that the specific grain boundary resistivity strongly depends on the transport orientations of the grains but not on the coincidence site lattice (CSL) density.
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