Tunable mosaic structures in van der Waals layered materials
文献情報
Silong Quan, Linghui He, Yong Ni
Intrinsic mosaic structures composed of distinctive stacking domains separated by domain walls (DWs) show the potential to regulate many outstanding properties of van der Waals layered materials. A comprehensive simulation at the atomic scale is performed to explore how the lattice/twist mismatch and the interlayer interaction influence the mosaic configuration from the incommensurate Moiré pattern to commensurate mosaic structures by adapting a complex amplitude version of the phase field crystal method. It is found that after an incommensurate–commensurate transition occurs, the topology of the mosaic structure indicated by different domain wall (DW) patterns can be drastically changed. An experimentally observed intriguing spiral domain wall (SDW) network is revealed as result of the emergent mixed dislocation driven by minimizing the elastic and interlayer energies in the presence of both lattice and twist mismatches. The transition process from a herringbone domain wall (HBDW) network to a SDW network is also simulated, elucidated by a dislocation reaction and in good agreement with the experimental observations.
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掲載誌
Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.














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