Journal
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
Volume 11, Issue 10, Pages 4070-4079Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpclett.0c00706
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Funding
- National Natural Science Foundation of China [21688102, 21803066]
- Chinese Academy of Sciences Pioneer Hundred Talents Program [KJ2340000031]
- National Key Research and Development Program of China [2016YFA0200604]
- Anhui Initiative in Quantum Information Technologies [AHY090400]
- Strategic Priority Research Program of the Chinese Academy of Sciences [XDC01040100]
- Fundamental Research Funds for Central Universities [WK2340000091, KY2340000094]
- Academic Leading Talents Training Program of the University of Science and Technology of China [KY2340000103]
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Two-dimensional (2D) Janus transition metal dichalcogenides (JTMDs) show direct band gaps and strong visible light absorption with promising applications in photovoltaic cells. Here, we investigate the electronic structures and dynamics of photogenerated carriers in 2D JTMDs and graphene van der Waals sandwich heterojunction (G/JTMDs/G) photovoltaic cells by using first-principles calculations. We find that the intrinsic built-in electric field in JTMDs results in an asymmetry potential, which can be used to effectively enhance the separation and transfer of photogenerated carriers from JTMDs to different graphene layers with a preferred direction within hundreds of femtoseconds in the G/JTMDs/G heterostructures. Furthermore, the photogenerated electrons (holes) can be transferred from monolayer MoSSe (MoSeTe) to the graphene sheets by the Se side with a lower (higher) potential, while the transfer of the photogenerated holes (electrons) is prohibited due to the large separation between the donor and acceptor states.
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