Development of more efficient organic photovoltaic (OPV) devices, rather than silicon based photovoltaic devices, would be a large step forward in alternative energy. A series of porphyrin oligomers were studied with a variety of linker (including pnictogen and chalcogen functional groups) and substituent moieties (including a variety of electron withdrawing and donating groups like nitros and amines). These porphyrin molecules are capable of absorbing light in the visible region of the EM spectrum and their extended p-conjugated systems allow for good electron transport pathways. The electronic properties of these porphyrin oligomers were studied computationally using density functional theory in the context of use as donor molecules in the OPV donor-acceptor regime. An optimal oligomer would be one which has a small HOMO-LUMO gap while retaining delocalization in these orbitals. These criteria were used in order to optimize the wavelengths and amount of incident light the OPV devices absorb.

Porphyrin polymers: A computational inquiry into the electronic structure of a promising organic photovoltaic donor material

245th National Meeting (2013)

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