Computational methodologies for developing structure-morphology-performance relationships in organic solar cells: A protocol review

Khanh Do, Mahesh Kumar Ravva, Tonghui Wang, Jean Luc Brédas

Research output: Contribution to journalArticlepeer-review

48 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 π-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 languageEnglish (US)
Pages (from-to)346-354
Number of pages9
JournalChemistry of Materials
Volume29
Issue number1
DOIs
StatePublished - Jan 10 2017
Externally publishedYes

ASJC Scopus subject areas

  • Chemistry(all)
  • Chemical Engineering(all)
  • Materials Chemistry

Fingerprint

Dive into the research topics of 'Computational methodologies for developing structure-morphology-performance relationships in organic solar cells: A protocol review'. Together they form a unique fingerprint.

Cite this