标题： 铜-石墨烯复合材料中功能杂质的电子导电性 显示英文标题

标题： Electronic conduction in copper-graphene composites with functional impurities

摘要： 以第一性原理平面波密度泛函理论（DFT）研究了煤基类石墨烯材料及其添加到FCC铜中的情况。 我们探讨了sp2碳中的环无序，以及煤基石墨烯中常见的功能杂质，如氧化物（-O）和羟基（-OH）。 态密度分析显示，在费米能级附近存在局域态，而功能团主要对费米能级以下的态有所贡献，而非六元环中的碳原子则主要对费米能级以上的态有所贡献。 石墨烯的功能化导致电荷局域化，而环无序则破坏了电子的连续流动。 通过沿特定空间方向投影电子电导率，我们发现晶体取向和石墨烯纯度显著影响复合材料中电子输运的各向异性和大小。 这项研究隐含地强调了结构应力在获得此类复合材料中改进的电导率的重要性。 显示英文摘要

摘要： Coal-derived graphene-like material and its addition to FCC copper are investigated using ab initio plane wave density functional theory (DFT). We explore ring disorder in the sp2 carbon, and functional impurities such as oxides (-O), and hydroxides (-OH) that are common in coal-derived graphene. The electronic density of states analysis revealed localized states near the Fermi level, with functional groups contributing predominantly to states below the Fermi level, while carbon atoms in non-hexagonal rings contributed mainly to states above it. The functionalization of graphene induces charge localization while ring disorder disrupts the continuous flow of electrons. By projecting the electronic conductivity along specific spatial directions, we find that both the crystal orientation and the graphene purity significantly influence the anisotropy and magnitude of electronic transport in the composites. This study implicitly highlights the importance of structural stress to obtain improved electrical conductivity in such composites.