Efficient Computational Screening of Organic Polymer Photovoltaics

Ilana Y. Kanal, Steven G. Owens, Jonathon S. Bechtel, Geoffrey R. Hutchison. “Efficient Computational Screening of Organic Polymer Photovoltaics” J. Phys. Chem. Lett. (2013) 4(10), 1613-1623. DOI.

Conjugated organic polymers offer a highly tailorable set of optical and electronic properties and show promise for a wide range of technological applications including light-emitting devices and solar cells. A key challenge is to tune the HOMO and LUMO energies and the HOMO-LUMO gap for particular applications. Sequence control of monomer order offers the ability to alter these optoelectronic properties, rather than synthesis of complex monomers. A set of over 4,000 sequenced hexamers is studied using stastical data mining of semiempirical quantum chemical calculations and compared to simple particle-in-a-box and Hückel models. The results suggest that conjugated polymers can be effectively tuned by sequence and block-length control in addition to monomer design.