Abstract In this research work, first-principles calculation method is performed to investigate the effects of atomic doping in graphene on the graphene/Al interface bonding properties. It is found that the bonding strength of Al(1 1 1)/perfect graphene/Al(1 1 1) interface is extremely weak (only 0.063 J/m2) due to the limited charge redistribution on the interface. The atomic doping (including N-doping, B-doping and B-N co-doping) in graphene could obviously enhance the Al(1 1 1)/graphene/Al(1 1 1) interface bonding strength with more than ten times, the improvement effect increases with the enhancement of doping concentration and the N-B co-doping in graphene has the best improvement effect at the same doping concentration. The reason why the N-doping or B-doping in graphene could obviously enhance the interface bonding strength is that the doped atom could cause the pronounced hybridization between a more delocalized Al-3p states and the 2p states of both the doped atoms and their neighboring C atoms. For the N-B co-doping case, more specifically, the strong interaction between the doped-N and doped-B atoms could weaken the interactions of their neighboring C atoms, resulting in the further enhancement of interaction between interfacial Al atoms and C atoms neighboring the doped atom. This study could provide an efficient way of modifying the graphene/Al interface to improve the mechanical properties of graphene/Al composites.

中文翻译：

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通过石墨烯掺杂策略增强石墨烯/铝界面结合强度的第一性原理预测

摘要 本研究采用第一性原理计算方法研究石墨烯中原子掺杂对石墨烯/铝界面键合性能的影响。结果表明，由于界面上的电荷再分布有限，Al(1 1 1)/完美石墨烯/Al(1 1 1)界面的键合强度非常弱（仅为0.063 J/m2）。石墨烯中的原子掺杂（包括 N 掺杂、B 掺杂和 BN 共掺杂）可以明显提高 Al(1 1 1)/石墨烯/Al(1 1 1) 界面键合强度十倍以上，提高效果随着掺杂浓度的增加而增加，石墨烯中的NB共掺杂在相同的掺杂浓度下具有最佳的改善效果。石墨烯中的 N 掺杂或 B 掺杂可以明显增强界面键合强度的原因是掺杂原子会导致更离域的 Al-3p 态与掺杂原子及其相邻原子的 2p 态之间发生明显的杂化。 C原子。对于 NB 共掺杂的情况，更具体地说，掺杂的 N 和掺杂的 B 原子之间的强相互作用会削弱其相邻 C 原子的相互作用，导致界面 Al 原子与相邻 C 原子之间的相互作用进一步增强。掺杂原子。该研究可以提供一种修饰石墨烯/铝界面的有效方法，以提高石墨烯/铝复合材料的机械性能。