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In‐depth probe of researching interfacial charge transfer process for organic solar cells: A promising bisadduct fullerene derivatives acceptor
Author(s) -
Li MingYang,
Yin Hang,
Sui MingYue,
Wang Fei,
Liu YanHui,
Sun GuangYan
Publication year - 2019
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.25938
Subject(s) - fullerene , acceptor , organic solar cell , substituent , density functional theory , chemical physics , stacking , materials science , charge (physics) , heterojunction , polymer solar cell , computational chemistry , solar cell , nanotechnology , chemistry , optoelectronics , organic chemistry , physics , condensed matter physics , quantum mechanics , composite material , polymer
Abstract The charge transfer (CT) mechanism at the donor/acceptor (D/A) interface plays an irreplaceable role in the photoelectric conversion of efficient bulk‐heterojunction (BHJ) organic solar cells (OSCs), which affects the resulting competition between charge separation and charge recombination. Extensive CT studies have preferred monoadduct fullerene derivatives ( M60 , M70 ) due to their unique spherical geometry with fewer factors to consider. However, the effect of carbon cage size, substituent group properties and the number of CT properties have not been much discussed. Here, sulfur‐containing bisadducts ( B60 , B70 ) were selected to explore whether they are also suitable for CT research like classical monoadducts. Using density functional theory and time‐dependent density functional theory, interface stacking configuration, key parameters relevant to CT states, charge separation, and recombination rates were determined to confirm the characteristics of B60 and B70 as a good acceptor applied to interfacial research. This work points to the CT mechanism along the route of DA → D*A → D + A − through a theoretical analysis and also provides candidates for the theoretical interface photoelectric process in BHJ OSCs: bisadduct fullerene derivatives as good acceptor materials.