What question did this study set out to answer?

To understand how dynamic lattice reconstruction and intrinsic sulfur vacancy defects interact across different temperatures to govern nonradiative charge carrier recombination in twisted bilayer MoS2.

August 14, 2026Journal of the American Chemical Society

Temperature-SelectedDefect–Moire CouplingControls Nonradiative Charge Recombination in Twisted MoS2

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Authors

YMYiming MaBeijing Normal University XXXuhui XuHangzhou DAC Biotech (China)HLHaoran LuBeijing Normal University

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Implication

Computational modeling reveals temperature-dependent defect-moiré coupling controls carrier lifetimes in twisted MoS2, suggesting strategies to optimize moiré optoelectronics.

Key Points

To understand how dynamic lattice reconstruction and intrinsic sulfur vacancy defects interact across different temperatures to govern nonradiative charge carrier recombination in twisted bilayer MoS2.
Developed a machine-learning-accelerated nonadiabatic molecular dynamics (ML-NAMD) framework combining a DeePMD force field with an E(3)-equivariant Hamiltonian neural network.
Performed nanosecond-scale structural sampling and electronic recombination dynamics on thousand-atom 3.48° twisted bilayer MoS2 supercells with and without sulfur vacancies at 50 K and 300 K.
At 300 K, thermal motion drives the sulfur vacancy into an R-type Mo-on-Mo local stacking environment, whereas at 50 K the vacancy favors reconstructed commensurate domains or domain wall configurations.
Sulfur vacancies induce ultrafast femtosecond electron capture into trap states, but the 300 K R-type Mo-on-Mo stacking strongly suppresses deep-trap-mediated nonradiative recombination, achieving a 6.7-fold longer carrier lifetime.

Cite This Study

Ma et al. (2026) studied this question.

synapsesocial.com/papers/6a7ee587b70b84ec8b91479e https://doi.org/10.1021/jacs.6c12778

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Implication

Computational modeling reveals temperature-dependent defect-moiré coupling controls carrier lifetimes in twisted MoS2, suggesting strategies to optimize moiré optoelectronics.

Temperature-SelectedDefect–Moire CouplingControls Nonradiative Charge Recombination in Twisted MoS2

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Implication

Key Points

Cite This Study

Temperature-SelectedDefect–Moire CouplingControls Nonradiative Charge Recombination in Twisted MoS2

Discussion

Member takes

Implication

Key Points

Cite This Study

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