Exploring the electronic and optical properties of anthraquinone derivatives for photovoltaic applications: A computational study

Abstract

This study offers a detailed computational analysis of the optoelectronic properties of anthraquinone (AQ) derivatives and their alkyl-substituted variants. Using density functional theory, we examine how the positioning of C3F3 groups affects their electronic, transport, and optical characteristics. Our findings highlight the crucial role of molecular design in tailoring these properties, with AQ crystals emerging as promising candidates for n-type organic semiconductors. We also explore the impact of adding electron-withdrawing groups, such as chlorine and bromine, which notably reduce HOMO–LUMO gaps and improve electron injection, thus enhancing device performance. These substitutions significantly alter charge transport properties, providing a straightforward strategy for designing high-performance n-type semiconductors. Overall, our work advances the understanding of AQ derivatives, offering insights that could guide the development of next-generation organic electronic devices.