Abstract
The quantum transport properties of a Cu-CNT composite are studied using a non-equilibrium Green's function approach combined with the self-consistent-charge density-functional tight-binding method. The results show that the electrical conductance of the composite depends strongly on CNT density and alignment but more weakly on chirality. Alignment with the applied bias is preferred and the conductance of the composite increases as its mass density increases.
Highlights
The quantum transport properties of a Cu–Carbon nanotubes (CNTs) composite are studied using a non-equilibrium Green’s function approach combined with the self-consistent-charge density-functional tight-binding method
The volume of the Cu cavity containing the CNT is chosen such that the distance between the Cu and CNT surfaces agrees with recent density functional theory (DFT) results[15,16] for optimal separation between the materials, i.e. about 1.9–2.4 Å
The self-consistent charge correction (SCC)-density-functional-based tight-binding (DFTB) transport results showed very good agreement with DFT results obtained for Cu–CNT composites with the same chirality and orientation
Summary
The quantum transport properties of a Cu–CNT composite are studied using a non-equilibrium Green’s function approach combined with the self-consistent-charge density-functional tight-binding method. The results show that the electrical conductance of the composite depends strongly on CNT density and alignment but more weakly on chirality.
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