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Cover Image, Volume 119, Issue 14
Publication year - 2019
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Reports
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.25988
Subject(s) - cover (algebra) , van der waals force , frustrated lewis pair , planarity testing , fullerene , representation (politics) , physics , materials science , chemistry , nanotechnology , computer science , crystallography , lewis acids and bases , quantum mechanics , molecule , organic chemistry , mechanical engineering , engineering , politics , political science , law , catalysis
The cover image, submitted by Andreas W Götz and colleagues for the article e25883, portrays a schematic representation of an organic photovoltaic (OPV) cell active layer consisting of a blend of P3HT polymer donor material (green) and PCBM fullerene derivative acceptor material (ocre). The UV‐Vis spectrum of P3HT/PCBM OPV cells is blue‐shifted with respect to pure P3HT material. Time‐dependent density functional theory calculations demonstrate that this spectral change is almost entirely due to distortions of P3HT from planarity at the P3HT/PCBM interface, caused by van der Waals interactions between the polymer and the fullerene derivative. This highlights the importance of employing dispersion corrected exchange‐correlation functionals during geometry optimizations. DOI: 10.1002/qua.25883