Display Settings:

Format

Send to:

Choose Destination
We are sorry, but NCBI web applications do not support your browser and may not function properly. More information
J Chem Phys. 2011 May 14;134(18):184105. doi: 10.1063/1.3589145.

Comparing modern density functionals for conjugated polymer band structures: screened hybrid, Minnesota, and Rung 3.5 approximations.

Author information

  • Department of Chemistry, Texas Christian University, Fort Worth, Texas 76109, USA. b.janesko@tcu.edu

Abstract

Semiconducting polymers with π-conjugated backbones show promise in fields such as photovoltaics. Practical applications of conjugated polymers require precise control over the polymer's electronic band structure. Several new classes of density functional approximation, including screened hybrids, semilocal Minnesota functionals, and Rung 3.5 functionals, show potential for improved predictions of conjugated polymer band structures. This work compares these methods to standard global hybrid density functionals for bandgaps and band structures of representative conjugated polymers. The new methods exhibit particular promise for modeling three-dimensionally periodic bulk polymers, which can be problematic for global hybrids.

PMID:
21568495
[PubMed]
PubMed Commons home

PubMed Commons

0 comments
How to join PubMed Commons

    Supplemental Content

    Icon for American Institute of Physics
    Loading ...
    Write to the Help Desk