Strengthening and Weakening by Dislocations in Monolayer MoS2,Chemistry of Materials

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Strengthening and Weakening by Dislocations in Monolayer MoS2
Chemistry of Materials ( IF 7.2 ) Pub Date : 2021-11-08 , DOI: 10.1021/acs.chemmater.1c02797
Li Yang ₁ , Jinjie Liu ₁ , Yanwen Lin ₁ , Ke Xu ₁ , Xuezheng Cao ₁ , Zhisen Zhang ₁ , Jianyang Wu _{1,

2}

Affiliation

Dislocations govern the properties of crystals. Yet, how pentagon–heptagon (5|7) pairs in grain boundaries (GBs) affect the mechanical properties of MoS₂ remains poorly known. Using atomistic simulations and the continuum disclination dipole model, we show that depending on the tilt angle and 5|7 dislocation arrangement, MoS₂ GB strength can be enhanced or reduced with the tilt angle. For zigzag-tilt GBs primarily composed of Mo5|7 + S5|7 dislocations, GB strength monotonically increases as the square of the tilt angle. For armchair-tilt GBs with Mo5|7 or S5|7 dislocations, however, the trend of GB strength breaks down, as dislocations are unevenly spaced. Moreover, mechanical failure initiates at the bond shared by 5|7 rings, in contrast to graphene in which failure occurs at the bond shared by 6|7 rings. This work provides new insights into the mechanical design of synthetic transition metal dichalcogenide crystals via dislocation engineering.

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更新日期：2021-11-23

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