Evaluation of charge-transfer rates in fullerene-based donor–acceptor dyads with different density functional approximations
نویسندگان
چکیده
Charge-transfer rate constants (kCT) are required for the design of fullerene-based solar cells. We have assessed performance six long-range corrected hybrid functionals and a meta-hybrid-GGA functional calculation kCT with Marcus equation.
منابع مشابه
Density functional approximations for charge transfer excitations with intermediate spatial overlapw
Density functional theory is now the method of choice for calculating the electronic structure of complex systems, and time-dependent density functional theory (TDDFT) is now the preferred method for calculating spectroscopic properties of large molecules. The validity of the theory depends mainly on the quality of the approximation to the unknown exchange–correlation energy. In the present pap...
متن کاملDensity functional approximations for charge transfer excitations with intermediate spatial overlap.
Density functional theory is now the method of choice for calculating the electronic structure of complex systems, and time-dependent density functional theory (TDDFT) is now the preferred method for calculating spectroscopic properties of large molecules. The validity of the theory depends mainly on the quality of the approximation to the unknown exchange-correlation energy. In the present pap...
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متن کاملStudy of thermodynamic parameters of (TATB) and its fullerene derivatives with different number of Carbon (C20, C24, C60), in different conditions of temperature, using density functional theory
In this research 1, 3, 5-triamino-2, 4, 6-trinitrobenzene (TATB) were attached with different nano structures of fullerene with 20, 24 and 60 carbons producing nano structures with diverse molecular weights. Then by the use of density functional theory methods, thermodynamic parameters of TATB with foregoing nanostructures, in wide of temperature, between 300-400 ºK were computed. To this purpo...
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ژورنال
عنوان ژورنال: Physical Chemistry Chemical Physics
سال: 2021
ISSN: ['1463-9076', '1463-9084']
DOI: https://doi.org/10.1039/d0cp06510b