https://doi.org/10.1140/epjb/s10051-025-01056-4
Research - Condensed Matter
Uniaxial tensile strain modulation of the photoinduced ultrafast charge transfer dynamics in the MoS2/WS2 heterostructure
1
School of Materials and New Energy, South China Normal University, 516625, Shanwei, China
2
Institute of Atomic and Molecular Physics, Sichuan University, 610065, Chengdu, China
a
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b
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Received:
14
May
2025
Accepted:
18
September
2025
Published online:
29
September
2025
Abstract
Strain engineering has been reported as an effective strategy for controlling the electronic properties and modulating the charge transfer dynamics in two-dimensional (2D) semiconducting materials. Herein, by performing the time-dependent ab initio nonadiabatic molecular dynamics simulation, we deeply investigated the uniaxial tensile strain-modulated photoinduced ultrafast charge transfer dynamics of MoS2/WS2 heterostructure. Our calculations demonstrate that the uniaxial tensile strain along the armchair/zigzag direction can significantly modulate the ultrafast electron transfer dynamics in the MoS2/WS2 heterostructure, but has little effect on the hole transfer dynamics. Most importantly, the photoexcited electron transfer process of the system under 4% zigzag direction tensile strain is completely suppressed, and the photoexcited hole transfer pathway is turned into MoS2@Γ → WS2@Γ. It is further revealed that the time scale of ultrafast electron transfer of MoS2/WS2 heterostructure subjected to 2% zigzag direction tensile strain is about 1.7 ps with the transfer pathway of WS2@K → MoS2@K, and the time scale of ultrafast hole transfer is 32 fs. Overall, these findings strongly support that the tunability of photoinduced ultrafast charge transfer dynamics by strain engineering implies potential applications in the flexible electronics and optoelectronics based on 2D materials.
Supplementary Information The online version contains supplementary material available at https://doi.org/10.1140/epjb/s10051-025-01056-4.
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© The Author(s), under exclusive licence to EDP Sciences, SIF and Springer-Verlag GmbH Germany, part of Springer Nature 2025
Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law.
