Abstract
Mechanical behavior of 2D materials such as MoS2 can be tuned by the ancient art of kirigami. Experiments and atomistic simulations show that 2D materials can be stretched more than 50% by strategic insertion of cuts. However, designing kirigami structures with desired mechanical properties is highly sensitive to the pattern and location of kirigami cuts. We use reinforcement learning (RL) to generate a wide range of highly stretchable MoS2 kirigami structures. The RL agent is trained by a small fraction (1.45%) of molecular dynamics simulation data, randomly sampled from a search space of over 4 million candidates for MoS2 kirigami structures with 6 cuts. After training, the RL agent not only proposes 6-cut kirigami structures that have stretchability above 45%, but also gains mechanistic insight to propose highly stretchable (above 40%) kirigami structures consisting of 8 and 10 cuts from a search space of billion candidates as zero-shot predictions.
Highlights
Two-dimensional (2D) materials have been highlighted in recent studies for their promising applications in various fields such as catalysis, photonics, optoelectronic and spintronic devices, including sensors and high-performance electrodes[1,2,3,4,5,6]
We have 13 different choices to place a cut in each row: 4 different location × 3 cut length + no cut, which makes the total number of possible kirigami structures to be 13n, where n is the total number of vertical rows in an MoS2 nanosheet
In summary, we have shown that reinforcement learning (RL) can efficiently generate 2D kirigami structures with high stretchability from an extremely large search space consisting of millions of structures
Summary
Two-dimensional (2D) materials have been highlighted in recent studies for their promising applications in various fields such as catalysis, photonics, optoelectronic and spintronic devices, including sensors and high-performance electrodes[1,2,3,4,5,6]. Their outstanding functionality and tunability have been the spotlight of research in nanoscience community. Ajayan and collaborators have shown experimentally that under strain an MoWSe2 heterostructure undergoes a structural transformation near the crack tip[17] They find that the transformation from the semi-conducting 2H to metallic 1 T phases increases the fracture toughness
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