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.