Superlubricity, a novel lubricity mode ascribing to moiré superlattice (MSL), has attracted attention in ultra-precise manufacture, microelectronic devices, and national defense areas. Based on incommensurate MSL, nearly zero friction can be achieved by eliminating sliding lock-in and offsetting lateral force in principle, and the theoretical foundations are still under extensive investigation. Here, the effects of MSL-induced lattice distortion on π bond and tribological performance in twist MoS/graphene and MoS/BN heterointerfaces were studied by first-principles calculations comprehensively. Various contributions of 2p orbital electron polarization among AA-, AB-, and AC-stacking symmetry areas in different MSL were reflected by band structures to explain the sensitivity of π bond to MSL. The π bond perpendicular to the atomic plane depended closely on interfacial distortion, which can not only influence the local distribution of intralayer bond strength but also determine the interlayer charge redistribution. Meanwhile, the interfacial potential energy was changed with the interlayer interaction fluctuation caused by twist angle and atomic stacking modes. Through evaluating the energy barriers and lateral force, MoS/BN with a twist angle of 20.79° exhibited superlubricity. Moreover, the connection among sliding energy barriers, twist angles, and specific electronic structures has been bridged paving a path to reveal the superlubricity mechanism of two-dimensional materials with π bond.

中文翻译：

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莫尔晶格畸变和π键对扭曲MoS2/石墨烯和MoS2/BN异质界面超润滑性的影响

超润滑是一种基于莫尔超晶格（MSL）的新型润滑方式，在超精密制造、微电子器件和国防领域引起了人们的关注。基于不相称MSL，原则上可以通过消除滑动锁定和抵消侧向力来实现近零摩擦，其理论基础仍在广泛研究中。在这里，通过第一性原理计算综合研究了MSL引起的晶格畸变对扭转MoS2/石墨烯和MoS2/BN异质界面中π键和摩擦学性能的影响。能带结构反映了不同MSL中AA-、AB-和AC-堆叠对称区域中2p轨道电子极化的不同贡献，以解释π键对MSL的敏感性。垂直于原子平面的π键与界面畸变密切相关，这不仅可以影响层内键强度的局部分布，还可以决定层间电荷的重新分布。同时，界面势能随着扭转角和原子堆叠模式引起的层间相互作用波动而变化。通过评估能量势垒和横向力，扭转角为20.79°的MoS/BN表现出超润滑性。此外，滑动能垒、扭转角和特定电子结构之间的联系已被桥接，为揭示具有π键的二维材料的超润滑机制铺平了道路。