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Theoretical studies of the structural, electronic and optical properties of carbazole‐based compounds
Author(s) -
Li LeiJiao,
Bai FuQuan,
Zhang HongXing
Publication year - 2012
Publication title -
journal of physical organic chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.325
H-Index - 66
eISSN - 1099-1395
pISSN - 0894-3230
DOI - 10.1002/poc.1920
Subject(s) - carbazole , chemistry , density functional theory , excited state , oled , absorption spectroscopy , conjugated system , electron acceptor , electronic structure , acceptor , time dependent density functional theory , computational chemistry , photochemistry , chemical physics , polymer , organic chemistry , atomic physics , condensed matter physics , physics , layer (electronics) , quantum mechanics
Carbazole derivatives have drawn increasing attention recently in organic electronic device applications because of their particular optoelectronic properties. An in‐depth theoretical investigation was elaborated in this paper to reveal the molecular structures, optoelectronic properties, and the structure‐property relationships of different carbazole‐linked functional groups. The geometric and electronic structures in ground and the mobility for the hole and electron are both calculated by density functional theory method. The excited‐state geometries of these compounds were obtained through Single‐excitation Configuration Interaction method, and time‐dependent density functional theory calculation results described the absorption and emission spectra properties, respectively. Some conclusions are as follows: (1) enlarging the π‐conjugated area, the corresponding spectra red shifted markedly; (2) by introducing the electron‐donor such as carbazole, the spectra blue shifted slightly; (3) compared with compound 1, the spectra for these compounds are hardly influenced by introducing an electron‐acceptor or heterocyclic substitution. On all accounts, these compounds are interesting optoelectronic functional materials . On the basis of their structural modifiability, the arylamine derivatives substituted carbazole compounds have great potential in the applications of organic light‐emitting diodes, organic solar cells , and sensors. Copyright © 2011 John Wiley & Sons, Ltd.