Organic photovoltaic cell without np junction; an ab initio study

Malgorzata Wierzbowska^a, Andrzej Sobolewski^a

^aInstitute of Physics, Polish Academy of Sciences, Warsaw, Poland, aleja Lotników, 32/46, Warszawa, Poland

International Conference on Hybrid and Organic Photovoltaics
Proceedings of International Conference on Hybrid and Organic Photovoltaics 2015 (HOPV15)

Roma, Italy, 2015 May 11th - 13th

Organizer: Filippo De Angelis

Poster, Malgorzata Wierzbowska, 016
Publication date: 5th February 2015

A class of model molecules with a permanent dipole moment, arranged in the planar and columnar structures, build a ferroelectric system suitable for operation of a solar cell without n-p junction. Van der Waals interacting organic layers are sandwiched between graphene layers which serve as the transparent electrodes. The HOMO and LUMO orbitals of the columnar structures, obtained with the quantum chemistry methods, are delocalized over many molecular units. The hole and electron localization of the excitonic pairs are mapped using the maximally-localized Wannier tools, both for planar and perpendicular structures. Excitation spectra of the system are calculated by means of the GW+BSE methods and compared with the TD-DFT and CC2 schemes. The planar and columnar electronic-transport parameters are studied with the Landauer-Buttiker method. Hydrogen bonds within the planes, i.e. in the direction without dipole polarization, restrict the carrier motion to the electrically polarized perpendicular direction, which is the desired property for proper operation of the device.

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