Akademik Veri Yönetim Sistemi
Materials Today Communications, cilt.46, 2025 (SCI-Expanded)
This study provides a comprehensive computational investigation into the design and optimization of 3,5-diphenyldithieno[3,2-b:2′,3′-d]thiophene (DP-DTT) derivatives with electronically tunable substituents for enhanced organic light-emitting diode (OLED) performance. These materials' electronic, optical, and charge transport properties were systematically analyzed through advanced density functional theory (DFT) and time-dependent DFT (TD-DFT) methodologies. Key findings reveal that substituent effects are pivotal in modulating critical material parameters, including frontier molecular orbital (FMO) energy levels, singlet-triplet energy gaps (ΔEST), reorganization energies, and charge transfer dynamics. Electron-withdrawing groups, such as -CN and -NO2, significantly enhance intramolecular charge transfer (ICT) by stabilizing the molecular structure through pronounced inductive effects, whereas electron-donating groups, like -NH2 and -OCH3, improve hole mobility and reduce recombination losses. These strategic modifications directly impact the ionization potential (IP), electron affinity (EA), and overall charge balance, thereby optimizing the efficiency and stability of OLED devices. Notably, DP-DTT-15, featuring a porphyrinyl group, demonstrates exceptional charge transport efficiency and electron-blocking capabilities, positioning it as a standout candidate for high-performance OLED applications. Integrating molecular electrostatic potential (MEP) analysis further elucidates electron-rich and deficient regions, guiding targeted molecular engineering. This research establishes a predictive quantum-chemical platform for DP-DTT derivatives, guiding their future experimental validation in optoelectronic applications. By offering actionable insights into structure-property relationships, this work catalyzes the development of sustainable, energy-efficient display and lighting technologies, addressing key challenges in OLED innovation.