Theoretical study of substitution effects on molecular reorganization energy in organic semiconductors

Journal of Chemical Physics

Volumn 135, Issue 10, 2011, Pages

  Geng, Hua ^a,b   Niu, Yingli ^a   Peng, Qian ^a   Shuai, Zhigang ^a,c   Coropceanu, Veaceslav ^d   Brédas, Jean Luc ^d  

^a INSTITUTE OF CHEMISTRY   (China)

^b UNIVERSITY OF CHINESE ACADEMY OF SCIENCES   (China)

^c TSINGHUA UNIVERSITY   (China)

^d GEORGIA INSTITUTE OF TECHNOLOGY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CHARGE-CARRIER MOBILITY; CHEMICAL SUBSTITUTION; DENSITY FUNCTIONAL THEORY CALCULATIONS; FILM QUALITY; FRONTIER MOLECULAR ORBITALS; HOLE TRANSPORT MATERIALS; INTERNAL COORDINATES; MICROSCOPIC LEVELS; MOLECULAR DESIGN; MOLECULAR REORGANIZATION ENERGY; MOLECULAR SEGMENTS; REORGANIZATION ENERGIES; SUBSTITUTION EFFECT; THEORETICAL STUDY; TOTAL REORGANIZATION ENERGY; TRIARYLAMINES;

CARRIER MOBILITY; MOLECULAR ORBITALS; POLYCYCLIC AROMATIC HYDROCARBONS;

DENSITY FUNCTIONAL THEORY;

AMINE; CARBAZOLE DERIVATIVE;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; QUANTUM THEORY; SEMICONDUCTOR; STEREOISOMERISM;

AMINES; CARBAZOLES; MOLECULAR STRUCTURE; QUANTUM THEORY; SEMICONDUCTORS; STEREOISOMERISM;

EID: 80052950346     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3632105     Document Type: Article

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51. See supplementary material at http://dx.doi.org/10.1063/1.3632105 E-JCPSA6-135-020134 for theoretical study of substitution effects on molecular reorganization energy in organic semiconductors.