Computational Methodologies for Developing Structure–Morphology–Performance Relationships in Organic Solar Cells: A Protocol Review

Khanh Do; Mahesh Kumar Ravva; Tonghui Wang; Jean-Luc Bredas

doi:10.1021/acs.chemmater.6b03111

Computational Methodologies for Developing Structure–Morphology–Performance Relationships in Organic Solar Cells: A Protocol Review

Khanh Do, Mahesh Kumar Ravva, Tonghui Wang, Jean-Luc Bredas

Research output: Contribution to journal › Article › peer-review

62 Scopus citations

Abstract

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.

Original language	English (US)
Pages (from-to)	346-354
Number of pages	9
Journal	Chemistry of Materials
Volume	29
Issue number	1
DOIs	https://doi.org/10.1021/acs.chemmater.6b03111
State	Published - Sep 22 2016

Bibliographical note

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.

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10.1021/acs.chemmater.6b03111

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title = "Computational Methodologies for Developing Structure–Morphology–Performance Relationships in Organic Solar Cells: A Protocol Review",

abstract = "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.",

author = "Khanh Do and Ravva, {Mahesh Kumar} and Tonghui Wang and Jean-Luc Bredas",

note = "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.",

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doi = "10.1021/acs.chemmater.6b03111",

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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.

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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.

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JO - Chemistry of Materials

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Computational Methodologies for Developing Structure–Morphology–Performance Relationships in Organic Solar Cells: A Protocol Review

Abstract

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