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Tunable mosaic structures in van der Waals layered materials.

Silong Quan1, Linghui He, Yong Ni

  • 1CAS Key Laboratory of Mechanical Behavior and Design of Materials, Department of Modern Mechanics, University of Science and Technology of China, Hefei, Anhui 230026, P. R. China. yni@ustc.edu.cn.

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Summary

Mosaic structures in van der Waals materials are influenced by lattice mismatch and interlayer interactions. Simulations reveal spiral domain walls emerge from dislocations, matching experimental findings.

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Area of Science:

  • Condensed Matter Physics
  • Materials Science
  • Nanotechnology

Background:

  • Intrinsic mosaic structures in van der Waals layered materials, featuring stacking domains and domain walls (DWs), are crucial for tuning material properties.
  • Understanding the formation and evolution of these mosaic structures is key to designing advanced materials.

Purpose of the Study:

  • To investigate how lattice/twist mismatch and interlayer interactions affect mosaic configurations in van der Waals materials.
  • To elucidate the atomic-scale mechanisms behind domain wall network formation, including spiral domain walls (SDWs).

Main Methods:

  • Utilizing a complex amplitude phase field crystal method for atomic-scale simulations.
  • Analyzing the transition from incommensurate Moiré patterns to commensurate mosaic structures.

Main Results:

  • The study reveals that domain wall topology drastically changes after an incommensurate-commensurate transition.
  • An emergent mixed dislocation mechanism, driven by energy minimization under lattice and twist mismatches, leads to the formation of spiral domain wall (SDW) networks.
  • The transition from herringbone domain wall (HBDW) networks to SDW networks was simulated and explained via dislocation reactions.

Conclusions:

  • The findings provide a fundamental understanding of mosaic structure formation in van der Waals materials.
  • The simulation results align with experimental observations, validating the proposed mechanisms for domain wall network evolution.
  • This work offers insights into controlling material properties through engineered mosaic structures.