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<p>The photogenerated carrier lifetime critically determines photocatalytic efficiency, with electron-hole (e-h) recombination being the key bottleneck. Through ab initio non-adiabatic molecular dynamics, we reveal that twisted bilayer MoS<sub>2</sub> structures exhibit significantly extended e-h recombination times regardless of whether the stacking angle introduces a decrease or increase bandgap. Counterintuitively, the smallest bandgap configuration shows the longest recombination time. This anomalous behavior stems from lattice phonon mode switching to shear phonons dominate in twisted structures, weakening electron-hole coupling and suppressing non-adiabatic transitions. Our findings demonstrate that 2D materials with modulable interlayer configurations can decouple band gap optimization from recombination kinetics, providing a general design principle for photocatalytic materials.</p>

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Twisted MoS2 lattice phonon modes modulate non-adiabatic coupling via frequency-dependent interactions

  • 期刊论文

  • 出版模式：

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  • 发表日期：

    2025年12月1日

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  • Jin-Hao Xu,
  • Pengxiang Qiu,
  • Shu-Xian Hu,
  • Suhuai Wei

摘要

The photogenerated carrier lifetime critically determines photocatalytic efficiency, with electron-hole (e-h) recombination being the key bottleneck. Through ab initio non-adiabatic molecular dynamics, we reveal that twisted bilayer MoS2 structures exhibit significantly extended e-h recombination times regardless of whether the stacking angle introduces a decrease or increase bandgap. Counterintuitively, the smallest bandgap configuration shows the longest recombination time. This anomalous behavior stems from lattice phonon mode switching to shear phonons dominate in twisted structures, weakening electron-hole coupling and suppressing non-adiabatic transitions. Our findings demonstrate that 2D materials with modulable interlayer configurations can decouple band gap optimization from recombination kinetics, providing a general design principle for photocatalytic materials.