TY - JOUR
T1 - Computational Methodologies for Developing Structure–Morphology–Performance Relationships in Organic Solar Cells: A Protocol Review
AU - Do, Khanh
AU - Ravva, Mahesh Kumar
AU - Wang, Tonghui
AU - Bredas, Jean-Luc
N1 - KAUST Repository Item: Exported on 2020-10-01
Acknowledgements: This 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.
PY - 2016/9/22
Y1 - 2016/9/22
N2 - We 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.
AB - We 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.
UR - http://hdl.handle.net/10754/622890
UR - http://pubs.acs.org/doi/abs/10.1021/acs.chemmater.6b03111
UR - http://www.scopus.com/inward/record.url?scp=85020705591&partnerID=8YFLogxK
U2 - 10.1021/acs.chemmater.6b03111
DO - 10.1021/acs.chemmater.6b03111
M3 - Article
SN - 0897-4756
VL - 29
SP - 346
EP - 354
JO - Chemistry of Materials
JF - Chemistry of Materials
IS - 1
ER -