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- Title
Comparing modern density functionals for conjugated polymer band structures: screened hybrid, Minnesota, and Rung 3.5 approximations.
- Authors
Janesko, Benjamin G
- 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.
- Publication
The Journal of chemical physics, 2011, Vol 134, Issue 18, p184105
- ISSN
1089-7690
- Publication type
Journal Article
- DOI
10.1063/1.3589145