Computational Methodologies for Developing Structure–Morphology–Performance Relationships in Organic Solar Cells: A Protocol Review
KAUST DepartmentLaboratory for Computational and Theoretical Chemistry of Advanced Materials
Physical Sciences and Engineering (PSE) Division
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AbstractWe outline a step-by-step protocol that incorporates a number of theoretical and computational methodologies to evaluate the structural and electronic properties of pi-conjugated semiconducting materials in the condensed phase. Our focus is on methodologies appropriate for the characterization, at the molecular level, of the morphology in blend systems consisting of an electron donor and electron acceptor, of importance for understanding the performance properties of bulk-heterojunction organic solar cells. The protocol is formulated as an introductory manual for investigators who aim to study the bulk-heterojunction morphology in molecular details, thereby facilitating the development of structure morphology property relationships when used in tandem with experimental results.
CitationDo K, Ravva MK, Wang T, Brédas J-L (2017) Computational Methodologies for Developing Structure–Morphology–Performance Relationships in Organic Solar Cells: A Protocol Review. Chemistry of Materials 29: 346–354. Available: http://dx.doi.org/10.1021/acs.chemmater.6b03111.
SponsorsThis work has been supported by King Abdullah University of Science and Technology (KAUST), the KAUST Competitive Research Grant Program, and the Office of Naval Research Global (Award N62909-15-1-2003). The authors acknowledge the IT Research Computing Team and Supercomputing Laboratory at KAUST for providing computational and storage resources and thank Dr. Sean M. Ryno for stimulating discussions.
PublisherAmerican Chemical Society (ACS)
JournalChemistry of Materials