Journal
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
Volume 11, Issue 3, Pages 586-590Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpclett.9b03534
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Funding
- National Key Foundation of China, Department of Science and Technology [2017YFA0204904, 2016YFA0200604]
- National Natural Science Foundation of China (NSFC) [11704363, 11620101003, 11974322]
- Fundamental Research Funds for the Central Universities Anhui Initiative in Quantum Information Technologies [AHY090300]
- DOE Office of Biological and Environmental Research
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Customizing the photogenerated carrier dynamics would make the two-dimensional (2D) materials highly adaptable to various application scenarios. On the basis of time-domain ab initio nonadiabatic molecular dynamics simulation, we find that 4% tensile strain can suppress the electron transfer at the van der Waals heterostructure MoS2/WS2 interface. Our analysis shows that after the electron-hole pair is excited in the K valley in WS2 direct electron transfer from WS2@K to MoS2@K is very difficult because of the weak interlayer coupling in the K valley, and thus, it happens through the T valley as WS2@K-MoS2@T-MoS2@K. When the tensile strain is applied, the energy of WS2@K is decreased, resulting in the suppression of electron transfer. Our study suggests that tuning, of the interlayer charge-transfer dynamics by external strain is possible, which provides valuable insights into the functional design of photonic devices based on 2D materials.
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