Molecular level understanding of the chalcogen atom effect on chalcogen-based polymers through electrostatic potential, non-covalent interactions, excited state behaviour, and radial distribution function
Abstract:Polymer donor materials have been considered as game changer especially in the early history of polymer solar cells. However, much progress is the result of hard work resulted from hit...
“…We can see that the transition with these double peaks is combined in the experimental results. Similar trend results were found for all solvent phases, which supports this situation in many studies [ 52 , 53 ]. Fig.…”
“…We can see that the transition with these double peaks is combined in the experimental results. Similar trend results were found for all solvent phases, which supports this situation in many studies [ 52 , 53 ]. Fig.…”
“…The above calculations were performed with the Gaussian 16 code [ 87 ]. The large overlap between the donor and the acceptor enhances the interface interactions, thus reducing the overall energy [ 88 ]. Therefore, the donor PTB7-Th was stacked face-to-face, stacking M B←N and M B-N , respectively, at a distance of 3.5 Å to form the donor/acceptor (D/A) interfaces, which has been proven to obtain essential results [ 62 , 89 , 90 ].…”
An organoboron small-molecular acceptor (OSMA) MB←N containing a boron–nitrogen coordination bond (B←N) exhibits good light absorption in organic solar cells (OSCs). In this work, based on MB←N, OSMA MB-N, with the incorporation of a boron–nitrogen covalent bond (B-N), was designed. We have systematically investigated the charge-transport properties and interfacial charge-transfer characteristics of MB-N, along with MB←N, using the density functional theory (DFT) and the time-dependent density functional theory (TD-DFT). Theoretical calculations show that MB-N can simultaneously boost the open-circuit voltage (from 0.78 V to 0.85 V) and the short-circuit current due to its high-lying lowest unoccupied molecular orbital and the reduced energy gap. Moreover, its large dipole shortens stacking and greatly enhances electron mobility by up to 5.91 × 10−3 cm2·V−1·s−1. Notably, the excellent interfacial properties of PTB7-Th/MB-N, owing to more charge transfer states generated through the direct excitation process and the intermolecular electric field mechanism, are expected to improve OSCs performance. Together with the excellent properties of MB-N, we demonstrate a new OSMA and develop a new organoboron building block with B-N units. The computations also shed light on the structure–property relationships and provide in-depth theoretical guidance for the application of organoboron photovoltaic materials.
“…35 CAM-B3LYP/6-311++g(d,p) was utilized as it is more accurate to describe the excited state behaviour of molecules. 36,37…”
Section: Methodsmentioning
confidence: 99%
“…35 CAM-B3LYP/6-311++g(d,p) was utilized as it is more accurate to describe the excited state behaviour of molecules. 36,37 Molecular dynamics (MD) has also been widely used to study condensed matter structures in recent years. 38 The amorphous cells of the six polyimides were built by molecular dynamics simulation in the Material Studio simulation package.…”
On account of the urgent demands for wearable devices and flexible displays, the high transparency and heat-resistance of colorless polyimide (CPI) are required for its applicability and durability. Considering the...
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