4.8 Article

Ligand-Assisted Charge-Transfer Mechanism: The Case of CdSe/Cysteine/MoS2 Heterostructures

期刊

JOURNAL OF PHYSICAL CHEMISTRY LETTERS
卷 12, 期 51, 页码 12329-12335

出版社

AMER CHEMICAL SOC
DOI: 10.1021/acs.jpclett.1c03232

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资金

  1. U.S. National Science Foundation (NSF) [DMREF-1627 028]
  2. U.S. DOE [DE-SC0002623]
  3. NERSC under DOE [DE-AC02-05CH11231]
  4. NSF [ACI-1548 562]

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Molecular linkers like cysteine are used to stabilize colloidal quantum dots and facilitate charge transfer. Through first-principles calculations, researchers found that deprotonated ligands interact with both sides of a three-way heterostructure, leading to successful self-passivation and the formation of a charge-transfer state.
Molecular linkers, such as cysteine, are used to stabilize colloidal quantum dots (QDs) and anchor them. Despite the typically large molecular HOMO/LUMO gap of linkers, they can increase the quantum yield and provide an effective charge-transfer channel. Through first-principles calculations, we investigate the ligand binding and the implications for charge transfer using a prototypical CdSe-Cysteine-MoS2 three-way heterostructure. We find that the deprotonated ligand interacts with both sides of the heterostructure, which allows for successful self-passivation of the cysteine ligand molecule and the formation of dative bonds with a greatly reduced molecular gap compared with the gas phase. This leads to the formation of a charge-transfer state that is delocalized across the ligand and can directly assist electron transfer from the conduction band of colloidal CdSe QDs to the underlying MoS2 substrate, which is a mechanism that could extend far beyond 0D-2D hybrid systems.

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