Accurate method for obtaining band gaps in conducting polymers using a DFT/hybrid approach

Journal of Physical Chemistry A

Volumn 102, Issue 15, 1998, Pages 2572-2578

  Salzner, U ^a,b   Pickup, P G ^a   Poirier, R A ^a   Lagowski, J B ^a  

^a MEMORIAL UNIVERSITY OF NEWFOUNDLAND   (Canada)

^b BILKENT UNIVERSITY   (Turkey)

Author keywords

[No Author keywords available]

Indexed keywords

APPROXIMATION THEORY; CHEMICAL BONDS; COPOLYMERS; CRYSTAL STRUCTURE; ELECTRON ENERGY LEVELS; ENERGY GAP; IONIZATION; ORGANIC POLYMERS; POLYACETYLENES; PROBABILITY DENSITY FUNCTION;

BAND GAP; ELECTRON AFFINITIES; IONIZATION POTENTIALS; POLYPYRROLE; POLYTHIOPHENE;

BAND STRUCTURE;

EID: 0032499003     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp971652l     Document Type: Article

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