New theoretical insights into the photoinduced carrier transfer dynamics in WS2/WSe2 van der Waals heterostructures
| Autor: | Hong Zhang, Xinlu Cheng, Huadong Zeng, Xiang-Yue Liu |
|---|---|
| Rok vydání: | 2021 |
| Předmět: |
Materials science
Ab initio Stacking General Physics and Astronomy Charge (physics) Heterojunction 02 engineering and technology 010402 general chemistry 021001 nanoscience & nanotechnology 01 natural sciences 0104 chemical sciences Condensed Matter::Materials Science Electron transfer Molecular dynamics Chemical physics Physical and Theoretical Chemistry 0210 nano-technology Adiabatic process Ultrashort pulse |
| Zdroj: | Physical Chemistry Chemical Physics. 23:694-701 |
| ISSN: | 1463-9084 1463-9076 |
| Popis: | Shedding light on the dynamics of charge transfer is fundamental and important to understand the light-photocurrent power conversion in transition-metal dichalcogenide (TMD) heterostructures. Herein, based on time-dependent ab initio nonadiabatic molecular dynamics simulation, we studied the photoinduced carrier transfer dynamics in the WS2/WSe2 heterostructure and further analyzed the effects of stacking configuration and temperature. Our calculations show that the time scales of ultrafast hole transfer in the C7 and T stacking configurations are 35 fs and 30 fs, respectively, which are mainly caused by the adiabatic charge transfer mechanism. Meanwhile, the time scales of ultrafast electron transfer in the C7 and T stacking configurations are 12 fs and 40 fs, respectively, which are in good agreement with the experimental result. We also investigated in detail the photoinduced carrier transfer pathways of C7 and T stacking configurations, which appear to have some significant differences. In addition, we found that the temperature basically has no effect on the electron transfer dynamics of the WS2/WSe2 heterostructure; this is in excellent agreement with the experimental observation. In short, the reported findings can provide more in-depth insights into the photoinduced carrier transfer dynamics of TMD-based van der Waals heterostructures. |
| Databáze: | OpenAIRE |
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