umu.sePublications
Change search
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf
Design of donor-acceptor-donor (D-A-D) type small molecule donor materials with efficient photovoltaic parameters
Umeå University, Faculty of Science and Technology, Department of Chemistry.
Show others and affiliations
2017 (English)In: International Journal of Quantum Chemistry, ISSN 0020-7608, E-ISSN 1097-461X, Vol. 117, no 10, e25363Article in journal (Refereed) Published
Abstract [en]

Four Donor-Acceptor-Donor (D-A-D) type of donor molecules (M1-M4) with triphenylamine (TPA) as donor moiety, thiophene as bridge, and thiazolothiazole as acceptor unit were designed and its photovoltaic parameters were equated with reference molecule R. DFT functional CAM-B3LYP/6-31G (d,p) was found best for geometry optimization and TD-CAM-B3LYP/6-31G (d,p) was found suitable for excited state calculations. Among designed donor molecules, M4 manifests suitable lowest band gap of 4.73 eV, frontier molecular orbital energy levels as well as distinctive broad absorption of 455.3 nm due to the stronger electron withdrawing group. The electron-withdrawing substituents contribute to red shifts of absorption spectra and better stabilities for designed molecules. The theoretically determined reorganization energies of designed donor molecules suggested excellent charge mobility property. The lower (e) values in comparison with (h) illustrated that these four donor materials would be ideal for electron transfer and M4 would be best amongst the investigated molecules with lowest (e) of 0.0177. Furthermore, the calculated Voc of M4 is 2.04 V with respect to PC60BM (phenyl-C61-butyric acid methyl ester). This study revealed that the designed donor materials are suitable and recommended for high performance organic solar cell devices.

Place, publisher, year, edition, pages
WILEY , 2017. Vol. 117, no 10, e25363
Keyword [en]
CAM-B3LYP, donor, frontier molecular orbital, organic solar cell, thiazolothiazole, thiophene, triphenylamine
National Category
Theoretical Chemistry Condensed Matter Physics
Identifiers
URN: urn:nbn:se:umu:diva-134197DOI: 10.1002/qua.25363ISI: 000398571800003OAI: oai:DiVA.org:umu-134197DiVA: diva2:1113632
Available from: 2017-06-22 Created: 2017-06-22 Last updated: 2017-06-22Bibliographically approved

Open Access in DiVA

No full text

Other links

Publisher's full text

Search in DiVA

By author/editor
Eliasson, Bertil
By organisation
Department of Chemistry
In the same journal
International Journal of Quantum Chemistry
Theoretical ChemistryCondensed Matter Physics

Search outside of DiVA

GoogleGoogle Scholar

doi
urn-nbn

Altmetric score

doi
urn-nbn
Total: 86 hits
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf