DFT and TD-DFT calculation of new thienopyrazine-based small molecules for organic solar cells
نویسندگان
چکیده
منابع مشابه
DFT and TD-DFT calculation of new thienopyrazine-based small molecules for organic solar cells
BACKGROUND Novel six organic donor-π-acceptor molecules (D-π-A) used for Bulk Heterojunction organic solar cells (BHJ), based on thienopyrazine were studied by density functional theory (DFT) and time-dependent DFT (TD-DFT) approaches, to shed light on how the π-conjugation order influence the performance of the solar cells. The electron acceptor group was 2-cyanoacrylic for all compounds, wher...
متن کاملExtensive TD-DFT Benchmark: Singlet-Excited States of Organic Molecules.
Extensive Time-Dependent Density Functional Theory (TD-DFT) calculations have been carried out in order to obtain a statistically meaningful analysis of the merits of a large number of functionals. To reach this goal, a very extended set of molecules (∼500 compounds, >700 excited states) covering a broad range of (bio)organic molecules and dyes have been investigated. Likewise, 29 functionals i...
متن کاملDFT and TDDFT investigations of new thienopyrazine-based dyes for solar cells: Effects of electron donor groups
Novel five organic donor-π-acceptor molecules (D-π-A) used for dye sensitized solar cells (DSSCs) and for organic solar cells (OSC), based on thienopyrazine and thiophene were studied by density functional theory (DFT) and timedependent DFT (TD-DFT) approaches to shed light on how the π-conjugation order influence the performance of the solar cells. The electron acceptor (anchoring) group was 2...
متن کاملSynthesis and DFT Calculation of a New Series of Enaminones based on 3-amino Coumarin
In this paper, the synthesis of various enaminones from the reaction of 3-aminocoumarin and ethyl-2,4-dioxo-4-arylbutanoate in the presence of p-toluene sulfonic acid is reported. The reaction was examined under different solvents and catalytic systems, which clearly proved the importance of acidic catalyst in this organic transformation. This work was also accompanied by density functional the...
متن کاملOrganic solar cells based on bowl-shaped small-molecules
The light absorption ability and morphology of the active components are two of the key factors that determine the energy conversion efficiency in organic solar cells (OSCs). Determining the relative importance of each of these aspects is decisive for the construction of more efficient OSCs. Here we introduce two p-extended derivatives of tetrathiafulvalene as electron donors for solution-proce...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: Chemistry Central Journal
سال: 2016
ISSN: 1752-153X
DOI: 10.1186/s13065-016-0216-6