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Optoelectronic and charge‐transport properties of truxene, isotruxene, and its heteroatomic (N, O, Si, and S) analogs: A DFT study
Author(s) -
Tripathi Anuj,
Prabhakar Chetti
Publication year - 2019
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.3944
Subject(s) - chemistry , density functional theory , molecule , ionization , electron transport chain , ionization energy , electron affinity (data page) , electron , charge (physics) , computational chemistry , electron mobility , chemical physics , optoelectronics , materials science , organic chemistry , ion , biochemistry , physics , quantum mechanics
The main objective of this work is to provide a detailed study of optoelectronic and charge‐transport properties of truxene, isotruxene, and their heteroatomic analogs (azatruxene and isoazatruxene, oxatruxene and isooxatruxene, silatruxene and isosilatruxene, and thiatruxene and isothiatruxene). Systematic studies of these molecules were performed by means of the density functional theory (DFT) and time‐dependent DFT (TD‐DFT) calculations. Electronic excitations (absorption spectra), reorganization energies (hole‐ and electron‐transport properties), electron affinities (EAs), ionization potentials (IPs), hole extraction potentials (HEPs), and electron extraction potentials (EEPs) for all the molecules were reported. Based on the comparative study, it is showed that thiatruxenes (isothiatruxene) are better hole‐transport materials than other truxene (isotruxene) analogs.