Journal
APPLIED PHYSICS LETTERS
Volume 117, Issue 12, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/5.0021523
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Funding
- National Natural Science Foundation of China [11904254, 11674195]
- NSFC-Joint Foundation program of Shanxi Coal Based Low Carbon Nurturing Project [U1710115, U1810204]
- Platform and Base Special Project of Shanxi [201805D131012-3]
- Natural Science Foundation for Young Scientists of Shanxi Province [201901D211113]
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In donor-acceptor (D-A) heterojunction organic solar cells, hot and cold charge transfer (CT) states are formed at the interface as the precursor for subsequent charge separations. Hot CT states dissociate easily because they are loosely bound, while for cold CT states, the origin of their high-efficiency charge separations still remains heavily debated. Here, we propose a simple but effective methodology that can be used to simulate the cold CT dissociation process and, thereby, the multiple factors which may essentially affect the charge separation efficiency and can be conveniently investigated. The energy barriers on the path from cold CT to the separated charges are analyzed by calculating the adiabatic potential energy surfaces of the lowest-energy excitonic state. The calculation results indicate that the D-A molecular coupling strength and coupling area, D-A energetic offset, charge carrier delocalizations, interfacial Coulomb screening strength, and interfacial disorders can essentially affect the charge separation efficiency of a cold CT state.
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