Document Detail

Comparing modern density functionals for conjugated polymer band structures: Screened hybrid, Minnesota, and Rung 3.5 approximations.
MedLine Citation:
PMID:  21568495     Owner:  NLM     Status:  In-Data-Review    
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.
Benjamin G Janesko
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Publication Detail:
Type:  Journal Article    
Journal Detail:
Title:  The Journal of chemical physics     Volume:  134     ISSN:  1089-7690     ISO Abbreviation:  J Chem Phys     Publication Date:  2011 May 
Date Detail:
Created Date:  2011-05-16     Completed Date:  -     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  0375360     Medline TA:  J Chem Phys     Country:  United States    
Other Details:
Languages:  eng     Pagination:  184105     Citation Subset:  IM    
Department of Chemistry, Texas Christian University, Fort Worth, Texas 76109, USA.
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