37‐3: Donor‐Acceptor Alignment and Charge Separation in Small Molecule Organic Semiconductors

Abstract

Understanding complex molecular interactions in OLED materials such as donor‐acceptor charge transfer are crucial for device efficiency. Utilizing simulation tools as a virtual microscope, we investigate how fundamental molecular properties, especially Coulomb interactions, impact charge transfer dynamics and overall device performance. Our findings reveal that molecular packing and microelectrostatic environments significantly influence charge transfer binding energy, underscoring the importance of molecular arrangement in material design. These insights, difficult to obtain experimentally, are pivotal in formulating design guidelines for high‐performance organic compounds, thereby advancing our understanding of OLED molecular interactions and aiding in the development of more efficient and durable devices.