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

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