Work

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

Year: 2025

Type: article

Abstract: 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 2 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.

Source: npj Computational Materials

DOI: 10.1038/s41524-025-01882-1

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

Institutions: University of Science and Technology Beijing, Nanjing University of Information Science and Technology, Eastern Institute of Technology, Ningbo

Language: English

Topic: 2D Materials and Applications

Subfield: Materials Chemistry

Field: Materials Science

Domain: Physical Sciences

Open Access status: gold

Estimated APC paid: $3,490

Funders: National Natural Science Foundation of China, National Key Research and Development Program of China