Carbon, Nitrogen, and Chalcogen Substitution Effects on 2,1,3-Benzothiadiazole Derivative: Theoretical Investigations of Electronic, Optical, and Charge Transport Properties

A series of CH2, NH, O, and Se substituted 2,1,3-benzothiadiazole derivatives have been designed and investigated computationally to elucidate their potential as organic light-emitting materials for organic light-emitting diodes. Both ab initio Hartree-Fock and hybrid density functional methods are used. It is found that adjusting the central aromatic ring by replacing S by CH2, NH, O, and Se makes it possible to fine-tune the electronic, optical, and charge transport properties of the pristine molecule.