Doping and dedoping processes of polypyrrole: DFT study with hybrid functionals

Journal of Physical Chemistry C

Volumn 118, Issue 31, 2014, Pages 17819-17830

  Ullah, Habib ^a   Shah, Anwar Ul Haq Ali ^a   Bilal, Salma ^a   Ayub, Khurshid ^b,c  

^a UNIVERSITY OF PESHAWAR   (Pakistan)

^b Tobe Camp University Road Abbottabad   (Pakistan)

^c KING FAISAL UNIVERSITY   (Saudi Arabia)

Author keywords

[No Author keywords available]

Indexed keywords

DENSITY FUNCTIONAL THEORY; DOPING (ADDITIVES); ELECTRONIC PROPERTIES; ENERGY GAP; POLARONS; POLYPYRROLES; VIBRATIONAL SPECTRA;

COMPUTATIONAL PROTOCOLS; DELOCALIZED POLARONS; DOPING AND DE-DOPING; HYBRID FUNCTIONALS; LOCALIZED POLARONS; POLYMERIC BACKBONE; SECOND-ORDER POLYNOMIAL; TIME-DEPENDENT DFT;

ORGANIC POLYMERS;

EID: 84905845349     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp505626d     Document Type: Article

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