Change search
ReferencesLink to record
Permanent link

Direct link
DFT investigations of the donor-acceptor couple CuPc/C60
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
2016 (English)Independent thesis Basic level (degree of Bachelor), 10 credits / 15 HE creditsStudent thesis
Abstract [en]

The donor-acceptor couple CuPc/C60 has been the subject of recent studies in organic solar cells due to its combined abilities in light absorption (CuPc) and charge transport (C60). By better understanding the electronic and geometric nature of the system it is possible to shed light on how the molecules act under different conditions. In this study the geometric properties for three different configurations have been studied by means of Density Functional Theory (DFT). By comparing the molecular structure of pristine CuPc with the structure of CuPc in the presence of C60, a slight elongation of the bonds is observed when the fullerene is present. This is especially true for the Cu-N bonds. By further including van der Waals interactions, no change in bond lengths is observed. This, in turn, suggests that, most likely, the interaction between the two molecules is relatively weak and the C60 will not have a major influence on the electronic structure of CuPc. The N1s X-ray Photoelectron Spectroscopy (XPS) and Near Edge X-ray Absorption Fine Structure (NEXAFS) calculations confirm these conclusions, as only very small changes in peak positions are observed when comparing pristine CuPc with CuPc/C60.

Abstract [sv]

Tack vare sina egenskaper inom absorption och laddningsöverföring har CuPc och fullerenen C60 varit föremål för omfattande studier bland forskare inom organiska solceller. Genom att få större förståelse för den geometriska såväl som den elektroniska konfigurationen inom och mellan paret kan man förutse hur dessa kommer att bete sig i olika sammansättningar. I denna studie har de geometriska förutsättningarna studerats där olika konfigurationer beräknats genom täthetsfunktionalteori (DFT). Genom att mäta bindningslängderna mellan koppar, kol och de olika typer av kväve i CuPc i de olika systemen, kan det inses att bindningarna förlängs då C60 läggs till. Då van der Waals-interaktioner inkluderades observerades ingen större förändring i bindingslängderna i jämförelse med fallet utan van der Waals-interaktioner. Detta tyder på att växelverkan mellan de två molekylerna är relativt svag och att C60-fullerenen ej har någon större påverkan på elektronkonfigurationen i CuPc. Beräkningarna av N1s X-ray Photoelectron Spectroscopy (XPS) och Near Edge X-ray Absorption Fine Structure (NEXAFS) stödjer denna slutsats då endast små skiftningar i topparna observerades vid jämförelse mellan rent CuPc och CuPc/C60. 

Place, publisher, year, edition, pages
2016. , 14 p.
Keyword [en]
DFT, donor, acceptor, couple, CuPc, C60, XPS, XES, NEXAFS, spectroscopy, organic, solar, cell, buckminsterfullerene, copper, phthalocyanine, blue
National Category
Atom and Molecular Physics and Optics
URN: urn:nbn:se:uu:diva-297935OAI: diva2:944016
Educational program
Bachelor Programme in Physics
Available from: 2016-06-29 Created: 2016-06-28 Last updated: 2016-06-29Bibliographically approved

Open Access in DiVA

fulltext(14824 kB)57 downloads
File information
File name FULLTEXT01.pdfFile size 14824 kBChecksum SHA-512
Type fulltextMimetype application/pdf

By organisation
Materials Theory
Atom and Molecular Physics and Optics

Search outside of DiVA

GoogleGoogle Scholar
Total: 57 downloads
The number of downloads is the sum of all downloads of full texts. It may include eg previous versions that are now no longer available

Total: 230 hits
ReferencesLink to record
Permanent link

Direct link