Charge transfer in the TCNQ-sexithiophene complex

The Journal of Chemical Physics
K-F Braun, S-W Hla

Abstract

Molecular crystals from thiophene molecules can be doped with TCNQ-F4 molecules for use in all-organic optoelectronic and semiconductor devices. The charge transfer and the molecular orbital energy level formation in between these two organic molecules are investigated here by density functional theory calculations. The isolated molecules are calculated nonbonded and bonded together, forming a charge transfer complex (CTC). The relaxed structure of the complex shows essentially coplanar and centered molecules with the alpha-sexithiophene rings tilted alternatingly by 4.8 degrees. The bond formation of these molecules results in a charge transfer of approximately 0.4 e from the alpha-sexithiophene to the TCNQ-F4 molecule. The highest occupied molecular orbital-lowest unoccupied molecular orbital gap width is reduced as compared to the isolated molecules due to the newly formed orbitals in the CTC. Upon adsorption on a Au(111) surface, electrons are transferred onto the molecule complex, thereby causing the molecular levels to align asymmetric with respect to the charge neutrality level. The theoretical results for the single molecule and CTC layer are compared to experimental photoemission and scanning tunneling spectroscopy res...Continue Reading

References

Oct 28, 1996·Physical Review Letters·J P PerdewM Ernzerhof
Dec 26, 2001·Chemical Reviews·G Frenking, N Fröhlich
Dec 31, 2005·Physical Review Letters·Norbert KochRobert L Johnson
Aug 16, 2006·Physical Review Letters·K-F BraunS-W Hla

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Citations

Dec 17, 2014·Journal of the American Chemical Society·Johannes MielkeLeonhard Grill
Oct 7, 2015·Nature Communications·Henry MéndezIngo Salzmann
Jun 1, 2015·The Journal of Chemical Physics·Takashi YokoyamaYoshihide Yoshimoto
Aug 13, 2013·The Journal of Physical Chemistry. B·Andrey Sosorev, Sergey Zapunidi
Aug 16, 2013·Langmuir : the ACS Journal of Surfaces and Colloids·Violeta IancuChris Van Haesendonck
Jan 18, 2017·Chemical Reviews·Xavier BoujuAndré Gourdon
Apr 11, 2015·Macromolecular Rapid Communications·Seung-Jun Yoo, Jang-Joo Kim
Feb 27, 2020·Reports on Progress in Physics·Antoni Franco-CañellasFrank Schreiber
Jul 12, 2019·Beilstein Journal of Nanotechnology·Robert HarbersMoritz Sokolowski
Mar 10, 2012·Physical Review Letters·Ingo SalzmannNorbert Koch

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Methods Mentioned

BETA
scanning tunneling microscopy

Software Mentioned

ESPRESSO

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