Regensburg 2019 – wissenschaftliches Programm

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 37: Poster Session III

CPP 37.20: Poster

Mittwoch, 3. April 2019, 11:00–13:00, Poster B1

Ab initio many-body study of the electronic structure of the Lewis acid Tris(pentafluorophenyl)borane (BCF) — •Richard Schier, Ana M. Valencia, and Caterina Cocchi — Physics Dept., Humboldt-Universität zu Berlin und IRIS Adlershof

Doping in organic semiconductors is an attractive area of research for molecular electronics. The Lewis-acid tris(pentafluorophenyl)borane (BCF)[1] is a strong electron acceptor already successfully employed as a p-dopant in organic semiconductors[2]. However, a clear understanding of its electronic structure is still missing. We fill this gap in a first-principles study based on density-functional theory with hybrid functionals and many-body perturbation theory, including the GW approximation, as implemented in the MOLGW code[3]. For comparison, we relate BCF to its building block hexafluorobenzene (C6F6).

For BCF, we find that both the LUMO and the HOMO are non-degenerate. The LUMO is mainly localized around the boron atom, consistent with the electron-withdrawing character of this molecule. On the other hand, the HOMO is distributed only on the phenyl-rings without any participation of the boron. From GW, the HOMO energy of BCF and C6F6 differs by about 250 meV, suggesting that these two molecules have approximately the same ionization potential.

[1] Körte et al., Angew. Chem. 56, 8578 (2017) [2] Pingel et al., Adv. Electron. Mater. 2, 1600204 (2016) [3] Bruneval et al., Comput. Phys. Commun. 208, 149 (2016)