A Time Dependent DFT Study of the Efficiency of Polymers for Organic Photovoltaics at the Interface with PCBM

Research output: Contribution to journalArticle

13 Citations (Scopus)

Abstract

The interface between donor and acceptor material in organic photovoltaics is of major importance for the functioning of such devices. In this work, the singlet excitation schemes of six polymers used in organic photovoltaics (P3HT, MDMO-PPV, PCDTBT, PCPDTBT, APFO3 and TBDTTPD) at the interface with a PCBM acceptor were studied using TDDFT in combination with the range-separated CAM-B3LYP exchange–correlation functional. By comparing with the excitations in the pure polymer and analyzing the excitation intensities and a measure for orbital overlap, it was possible to identify excitations as either excitation of the polymer or as a charge transfer between donor and acceptor. By combining orbital overlaps between the molecular orbitals involved in charge transfer and the intensity of the polymer excitation a broad correlation was seen with the record efficiencies found in the literature.
Original languageEnglish
Pages (from-to)52658-52667
Number of pages10
JournalRSC Advances
Volume4
Issue number95
DOIs
Publication statusPublished - 15 Oct 2014

Keywords

  • DFT Study, photovoltaics
  • TDDFT
  • Organic photovoltaics

Fingerprint Dive into the research topics of 'A Time Dependent DFT Study of the Efficiency of Polymers for Organic Photovoltaics at the Interface with PCBM'. Together they form a unique fingerprint.

Cite this