Effect of halogenation on the optical and electronic properties of tetrathienoanthracene and tetrathionoacridine derivatives: A DFT study

• Published in: Computational Condensed Matter 2021-03, Vol.26, p.e00528, Article e00528
• Main Authors: Lazaar, Koussai, Said, Moncef, Badawi, Michael, Lebègue, Sébastien, Gueddida, Saber
• Format: Article
• Language: English
• Subjects: Chemical modifications; Chemical Sciences; Electronic structure; Molecular crystal; Optical properties; π-conjugated
• ISSN: 2352-2143; 2352-2143
• DOI: 10.1016/j.cocom.2020.e00528

The effect of the electron-withdrawing fluorine, chlorine, and bromine atoms on the electronic and optical properties of crystalline tetrathienoanthracene and tetrathionoacridine derivatives were investigated by dispersion-corrected density functional theory. Our results also show that the position of sulfur atoms and the substitution of the CH group with a nitrogen atom can improve the charge transport of the title compounds. In addition, slight chemical modifications in the considered molecular derivatives makes smaller the molecular band gaps that facilitates the hole and electron injections. Also the halogenation substituents enhances the hole and the electron transport of the tetrathienoanthracene and tetrathionoacridine compounds. Based on our results, we propose a new set of promising hole and electron transport materials. [Display omitted] •Charge transport in crystalline TTA can be influenced by sulfur position, halogenation and CH/N substitution.•Slight chemical modifications help to suggest a new series of promising hole and electron transport materials. .