Effects of moirélattice distortion andπbond on the superlubricity of twist MoS_(2)/graphene and MoS_(2)/BN heterointerfaces  

作　　者：Peixuan Li William Yi Wang Xudong Sui Xiaoli Fan Jinshan Li 

机构地区：[1]State Key Laboratory of Solidification Processing,School of Material Science and Engineering,Northwestern Polytechnical University,Xi’an 710072,China [2]Innovation Centre,NPU Chongqing,Chongqing 401135,China [3]State Key Laboratory of Solid Lubrication,Lanzhou Institute of Chemical Physics,Chinese Academy of Science,Lanzhou 730000,China [4]Centre of Advanced Lubrication and Seal Materials,Northwestern Polytechnical University,Xi’an 710072,China

出　　处：《Journal of Materials Science & Technology》2024年第29期125-136,共12页材料科学技术(英文版)

基　　金：financially supported by the National Key Re-search and Development Program of China(Nos.2018YFB0703801 and 2018YFB0703802);the Foundation for Doctor Dissertation of Northwestern Polytechnical University(No.CX2021064)。

摘　　要：Superlubricity,a novel lubricity mode ascribing to moirésuperlattice(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 onπbond and tribological performance in twist MoS_(2)/graphene and MoS_(2)/BN heterointerfaces were studied by first-principles calculations comprehensively.Various contributions of 2pz orbital electron polarization among AA-,AB-,and AC-stacking symmetry areas in different MSL were reflected by band structures to explain the sensitivity ofπbond to MSL.Theπbond 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_(2)/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 withπbond.

关 键 词：Moirésuperlattice SUPERLUBRICITY DFT Band structure Heterointerfaces Two-dimensional materials 

分 类 号：R73[医药卫生—肿瘤]