Bobby G. Sumpter and Vincent Meunier Can computational approaches aid in untangling the inherent complexity of practical organic photovoltaic systems? Journal of Polymer Science Part B: Polymer Physics 50
Organic-based photovoltaic materials have received considerable attention in recent years in part because of their potentially low manufacturing cost, compatibility with flexible substrates, diverse chemical tunability, scalability, and ease of processing currently available for bulk heterojunction construction. Unfortunately, combinations of physicochemical and device complexities have led to difficulties obtaining power conversion efficiencies beyond 9%. In this review article, we provide an overview of some of the recent progress toward implementing theory, modeling, and simulation approaches in combination with results from precision synthesis, characterization, and device fabrication for understanding the inherent properties and performance of some popular organic photovoltaic materials.
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