Electronic properties of vinylene-linked heterocyclic conducting polymers: Predictive design and rational guidance from DFT calculations

Journal of Physical Chemistry C

Volumn 115, Issue 37, 2011, Pages 18333-18341

  Wong, Bryan M ^a   Cordaro, Joseph G ^a  

^a SANDIA NATIONAL LABORATORIES   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

AROMATICITIES; CONJUGATED SYSTEMS; DFT CALCULATION; EFFECT OF CHEMICALS; ELECTRONIC BAND GAPS; FIRST-PRINCIPLES CALCULATION; HETEROCYCLIC CONDUCTING POLYMERS; HYBRID FUNCTIONALS; ITERATIVE APPROACH; LEVEL CROSSING; LOW BAND GAP; LOW BANDGAP POLYMERS; PARENT POLYMERS; PERIODIC BOUNDARY CONDITIONS; PHOTOVOLTAIC MATERIALS; POLYMER BACKBONES;

AROMATIC POLYMERS; AROMATIZATION; CALCULATIONS; CONDUCTING POLYMERS; DENSITY FUNCTIONAL THEORY; ELECTRONIC PROPERTIES; ELECTRONIC STRUCTURE; ENERGY GAP; HYBRID MATERIALS; ORGANIC COMPOUNDS; QUANTUM CHEMISTRY;

FUNCTIONAL POLYMERS;

EID: 80052810764     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp204849e     Document Type: Article

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