A computational study of anisotropic charge transport in air-stable fluorinated benzobisbenzothiophene (FBBBT) derivatives

Sahoo, Smruti Ranjan; Sharma, Sagar; Khatua, Rudranarayan

doi:10.1007/s00894-019-4251-9

Cited by 3 publications

(1 citation statement)

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“…Electron affinities, ionization potentials, and calculated intermolecular reorganization energies have been reported. Transport properties, holes, and electrons injection capabilities of the organic semiconductor material can be explained by the ionization potentials (IPs) and electron affinities (EAs) [45,46]. As presented from the same Table, the close values of adiabatic and vertical energies show that geometric relaxations during charge injection are small [47].…”

Section: Linear and Nonlinear Optical Propertiesmentioning

confidence: 93%

Effet of edge fluorination and chlorination on structures, stability, electronic and charge transport properties of benzo[o]bistriphenyleno[2,1,12,11-efghi:2',1',12',11'-uvabc]ovalene molecule : DFT study.

Bouba

Nya

Ngui

et al. 2021

Preprint

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We have investigated the structures, electronic properties, hole and electron mobilities of ﬂuorinated and chlorinated nanographene of benzo[o]bistriphenyleno[2,1,12,11-efghi:2',1',12',11'-uvabc]ovalene (TCHG) molecules, us- ing the density functional theory (DFT) and Markus-Hush charge transfer theory. The calculated geometric parameters and the IR spectrum for chlorinated TCHG are in good agreement with the experimental data. Our theoretical investigations have shown that ﬂuorination and chlorination signiﬁcantly reduce the bandgap energy of TCHG. The obtained adiabatic electron aﬃnities (AEAs) values are 2.76 and 2.93 eV respectively, indicating the air-stable materials. The calculation of charge carriers mobilities in chlorinated dimer shows that the mobility of the electrons is ten times that of the holes, suggesting an n-type behavior. We have shown that the ﬂuorination and chlorination of TCHG are promising pathways for the design of new materials useful in optoelectronics

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Section: Linear and Nonlinear Optical Propertiesmentioning

confidence: 93%