Journal Article functionalized cations DFT theoretical modeling EDA NBO Research Support, Non-U.S. Gov't buckybowl buckybowls cathode interfacial materials coran-nulene corannulene defects reduction energy decomposition analysis fullerenes heterolytic bond clevage high efficiency homolytic bond clevage inverted perovskite solar cells non‐fullerene organic solar cells phenanthroline quantum chemistry stability surface modification