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Enhanced charge transport properties in heteroatomic (NH, O, Se) analogs of benzotrithiophene (BTT) isomers: a DFT insight by Tripathi, Anuj; Chetti, Prabhakar is a Physics and Astronomy article available to read on EtoBox.

What is Enhanced charge transport properties in heteroatomic (NH, O, Se) analogs of benzotrithiophene (BTT) isomers: a DFT insight about?

A comprehensive comparative study of the geometry, optoelectronic and charge transport properties in benzotrithiophene (BTT), benzotripyrrole (BTP), benzotrifuran (BTF) and benzotriselenophene (BTSe) and their possible isomers are reported by employing density functional theory (DFT). The motive of this work is to examine the role of different heteroatoms (NH, O and Se) on optical and charge transport properties. The optimised molecules display planar geometry, which is ideal for organic semiconductor applications. The absorption properties of all the molecules are calculated using time-dependent density functional theory (TDDFT). Nucleus independent chemical shift (NICS) calculations are performed to see the stability and aromatic character in these molecules. The calculated hole and electron reorganisation energies (λ h and λ e ) for majority of the isomers in each series are smaller than that of typical hole and electron transport material (TPD and Alq3). BTP series isomers are with exceptionally small λ e values (10-60 meV), which means these isomers are better for electron transport materials. The quantum chemical results show that HOMO, LUMO, HOMO-LUMO gap, and reorganisation

Who reads Enhanced charge transport properties in heteroatomic (NH, O, Se) analogs of benzotrithiophene (BTT) isomers: a DFT insight?

Author

Tripathi, Anuj; Chetti, Prabhakar

Publisher

Taylor and Francis Group; Informa UK (Taylor & Francis); Taylor & Francis; Informa UK Limited (ISSN 0892-7022)

Published

2020

Language

EN

Field

Physics and Astronomy (Physical Sciences)