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Indolocarbazole (IC) Derivatives as Promising p‐type Organic Semiconductors: A First‐Principle Study of Their Anisotropic Charge Mobilities
Author(s) -
Sahoo Smruti R.,
Sahu Sridhar,
Sharma Sagar
Publication year - 2018
Publication title -
chemistryselect
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.437
H-Index - 34
ISSN - 2365-6549
DOI - 10.1002/slct.201800285
Subject(s) - electron mobility , acene , carbazole , organic semiconductor , anisotropy , semiconductor , charge (physics) , materials science , charge carrier , chemistry , electron , crystallography , photochemistry , organic chemistry , optoelectronics , optics , physics , molecule , quantum mechanics
We present a detailed theoretical study of the structural, charge transport, and optical properties of three indolocarbazole derivatives, viz., 11, 12‐Dihydroindolo[2, 3‐a]carbazole (DIC), 5, 10‐dimethyl‐5,10‐dihydrobenzo[a]indolo[2, 3‐c]carbazole (DMDBIC), and 2,11‐dimethoxydibenzo[2, 3:5,6]pyrrolizino[1, 7‐bc]indolo[1, 2,3‐lm]carbazole (DMDPIC). DFT calculations along with previously reported x‐ray crystal structures reveal that the studied compounds are planar and do not undergo significant changes in structure upon oxidation or reduction. The maximum hole anisotropic charge mobilities for DIC was found to be 0.338 cm 2 V −1 s −1 at Φ =175.89° and 355.81° and the maximum electron mobility was 0.181 cm 2 V −1 s −1 at Φ =85.94° and 265.85°. For DMDBIC, the predicted maximum anisotropic hole, and electron mobility was 0.501 cm 2 V −1 s −1 and 0.775 cm 2 V −1 s −1 , respectively at Φ =56.72° and 236.63°, while for DMDPIC the predicted maximum anisotropic hole and electron mobility as 1.586 cm 2 V −1 s −1 and 0.594 cm 2 V −1 s −1 , respectively at Φ =0° and 180.0°. The calculated mobilities show that these compounds may be suitable candidates as a p‐type organic semiconductor with better stability than acene compounds.