Orientation-dependent electronic structures and optical properties of the P3HT

PCBM interface: A first-principles GW-BSE study

Long Hua Li, Oleg Y. Kontsevoi, Arthur J Freeman

Research output: Contribution to journalArticle

12 Citations (Scopus)

Abstract

In this work, the effect of [6,6]-phenyl-C61-butyric acid methyl ester (PCBM) orientation on the electronic and optical properties of the regioregular poly(3-hexylthiophene) (P3HT):PCBM blend interface was studied by means of first-principles density functional theory calculations with G 0W0 approximation plus the Bethe-Salpeter equation (BSE). The band structures and photoresponse are shown to depend on the PCBM orientation. The origin of the two main optical absorption peaks is determined, and the effect of PCBM rotation on optical properties is revealed. The calculated lowest charge transfer complex state energy, exciton binding energy, and the absorption spectrum for the flat-lying model are in good agreement with the experimental values, which indicates the flat-lying structure is the predominant interface structure in the experiments. The lowest-energy configuration is also determined as the flat-lying orientation in our calculations. Our results further suggest that the dissociation of excitons and charge transfer at the interface is more efficient for the PCBM flat-lying orientation than that for the upright-standing one, which provides a possible explanation for the increased performance of the P3HT:PCBM devices after a thermal annealing treatment.

Original languageEnglish
Pages (from-to)10263-10270
Number of pages8
JournalJournal of Physical Chemistry C
Volume118
Issue number19
DOIs
Publication statusPublished - May 15 2014

Fingerprint

Butyric acid
Bethe-Salpeter equation
Butyric Acid
butyric acid
Electronic structure
esters
Esters
Optical properties
electronic structure
optical properties
Charge transfer
Excitons
charge transfer
excitons
Binding energy
Electronic properties
Band structure
Light absorption
Electron energy levels
Density functional theory

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Electronic, Optical and Magnetic Materials
  • Surfaces, Coatings and Films
  • Energy(all)

Cite this

Orientation-dependent electronic structures and optical properties of the P3HT : PCBM interface: A first-principles GW-BSE study. / Li, Long Hua; Kontsevoi, Oleg Y.; Freeman, Arthur J.

In: Journal of Physical Chemistry C, Vol. 118, No. 19, 15.05.2014, p. 10263-10270.

Research output: Contribution to journalArticle

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