A computational study of semiconducting benzobisthiazoles: Analysis of the substituent effects on the electronic structure, solid-state interactions, and charge transport properties using DFT methods

Journal of Physical Chemistry C

Volumn 116, Issue 43, 2012, Pages 22663-22674

  Janaki, N L ^a   Priyanka, B ^a   Thomas, Anup ^a   Bhanuprakash, K ^a  

^a INDIAN INSTITUTE OF CHEMICAL TECHNOLOGY   (India)

Author keywords

[No Author keywords available]

Indexed keywords

BAND STRUCTURE CALCULATION; CHARGE HOPPING; COMPUTATIONAL STUDIES; CRYSTAL PACKINGS; DFT METHOD; ELECTRON TRANSPORT PROCESS; FUNCTIONALS; GAS-PHASE GEOMETRY; HETEROCYCLIC RINGS; HOLE TRANSPORTS; INTERACTION ENERGIES; INTERMOLECULAR CONTACTS; INTERMOLECULAR INTERACTIONS; MOLECULAR LEVELS; NONCOVALENT; REORGANIZATION ENERGIES; RUBRENES; SELF-ASSEMBLE; SEMI-CONDUCTING PROPERTY; SEMICONDUCTING PENTACENE; SOLID-STATE INTERACTIONS; SUBSTITUENT EFFECT; TRANSFER INTEGRAL; X RAY DATA;

BINDING ENERGY; CHARGE TRANSFER; ELECTRONIC STRUCTURE; HOLE MOBILITY; TRANSPORT PROPERTIES;

MOLECULES;

EID: 84868122495     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp304892x     Document Type: Article

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