Computational studies of diindole-based molecules for organic bulk heterojunction solar devices using DFT and TD-DFT calculations
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...
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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...
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Copper(II) complexes, containing aliphatic tripodal tetramine ligand, [Cu(trpn)(NH3)] 2+ (1), [Cu(tren)(NH3)] 2+ (2), [Cu(332)(NH3)] 2+ (3) and [Cu(322)(NH3)] 2+ (4) are optimized at B3LYP/ LANL2DZ and B3LYP/GEN levels of theory in gas phase (where (trpn), (tren), (332) and (322) are N(CH2CH2CH2NH2)3, N(CH2CH2NH2)3, N[(CH2CH2CH2NH2)2(CH2CH2NH2)] and N[(CH2CH2CH2NH2)(CH2CH2NH2)2], respectively)....
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Bulk heterojunction organic photovoltaic (BHJ–OPV) devices have been the topic of ever increasing research efforts due to their potential to result in printable, inexpensive solar cells which can be processed onto fl exible substrates. [ 1–3 ] Typically, the active layer of the BHJ consists of an interpenetrating network of electrondonating conjugated polymers and electron-accepting fullerenes....
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ژورنال
عنوان ژورنال: Structural Chemistry
سال: 2021
ISSN: 1040-0400,1572-9001
DOI: 10.1007/s11224-021-01777-z