First Principles Charge Transfer Excitations in Curved Aromatic Materials

Understanding excitation properties and charge transport phenomena of curved $\pi $-conjugated materials is critical for a rational utilization of buckybowls as electrically active materials in solid-state devices. In this respect, the class of materials based on the smallest bowl-shaped fullerene fragment, corannulene, C$_{20}$H$_{10}$, offers a unique possibility for building up scaffolds with a tunable spectrum of structural and electronic properties.[1] Here, GW-BSE based approaches are applied to investigation and prediction of charge transfer excitations of C$_{20}$H$_{10}$ materials systems at functional interfaces, [1-3] with a special emphasis on design aspects of materials relevant in the experimental domain. Theoretical predictions together with experimental findings illustrate the possibility of integrating corannulene electronic functions in molecular devices. [1] L. Zoppi, L. Martin-Samos, K. K. Baldridge, \textit{Acc. Chem. Res}., 47, 3310--3320 (2014) [2] L. Zoppi, L. Martin-Samos, K. K. Baldridge\textit{, J. Am. Chem. Soc.} 133, 14002-14009 (2011) [3] L. Zoppi, L. Martin Samos, K. K. Baldridge, \textit{Phys. Chem. Chem. Phys.} 17, 6114-6121 (2015)