K. J. Rajimon, Renjith Thomas
ABSTRACT This study thoroughly investigated the electronic structure properties and topological analysis of the triphenylamine‐substituted dithienopyrrole oligomer DTP‐TPA, which shows great promise for organic photovoltaic devices. The molecule's structure and attributes were accurately predicted through density functional theory calculations using the B3LYP functional and cc‐pVDZ basis set. This molecule exhibits a large dipole moment of 4.291711 Debye and a high polarizability value of 1087.331000 a.u. These characteristics indicate that it can efficiently transport charges and undergo significant deformation of the electron cloud when exposed to external electric fields. As a result, DTP‐TPA is well‐suited for applications in optoelectronics and nonlinear optics. The molecule's charge transfer resistance, polarizability, and electron‐accepting or ‐donating tendencies were elucidated by computing global reactivity descriptors such as hardness, softness, chemical potential, electronegativity, and electrophilicity/nucleophilicity indices. The electrostatic potential maps show areas of positive charge around the sulfur atoms in the dithieno[3,2‐b;2,3‐d] pyrrole core, while the nitrogen atoms in the N , N ‐diphenylamino substituents exhibit areas of negative charge. The electron localization function and localized orbital locator maps offer valuable insights into the electronic structure and bonding characteristics. Additionally, the average localized ionization energy map sheds light on the electron‐donating nature of the substituents and the impact of the conjugated backbone on ionization energies. The analysis of noncovalent interactions revealed the existence of van der Waals and steric interactions within the molecule, indicating the possibility of organized structures and sleek surface morphologies, as confirmed by atomic force microscopy analysis.