DFT/TDDFT approach into designing high-performance organic materials
Dalila Khlaifia
Broschiertes Buch

DFT/TDDFT approach into designing high-performance organic materials

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In the quest to improve the performance of organic solar cells (OSCs), the distinction of the critical factors limiting their power conversion efficiency (PCE) with a view to rationalizing the relationship between the structures of the active layers, their morphology, and the electronic processes taking place at their interface is required. In this review, we give an overview of the role of computational approaches based on density functional theory (DFT) in describing and predicting the structure of OSC active materials at molecular level and characterizing their various properties. We first ...