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Effects of orientation at the phthalocyanine-CdSe interface on the electron transfer characteristics

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Effects of orientation at the phthalocyanine-CdSe interface on the electron transfer characteristics. / Golovanov, V. V.; Nazarchuk, B. V.; Golovanova, V. V.; Tkachenko, N. V.; Rantala, T. T.

In: Physical Chemistry Chemical Physics, Vol. 19, No. 16, 2017, p. 10511-10517.

Research output: Contribution to journalArticleScientificpeer-review

Harvard

Golovanov, VV, Nazarchuk, BV, Golovanova, VV, Tkachenko, NV & Rantala, TT 2017, 'Effects of orientation at the phthalocyanine-CdSe interface on the electron transfer characteristics', Physical Chemistry Chemical Physics, vol. 19, no. 16, pp. 10511-10517. https://doi.org/10.1039/c7cp00833c

APA

Golovanov, V. V., Nazarchuk, B. V., Golovanova, V. V., Tkachenko, N. V., & Rantala, T. T. (2017). Effects of orientation at the phthalocyanine-CdSe interface on the electron transfer characteristics. Physical Chemistry Chemical Physics, 19(16), 10511-10517. https://doi.org/10.1039/c7cp00833c

Vancouver

Golovanov VV, Nazarchuk BV, Golovanova VV, Tkachenko NV, Rantala TT. Effects of orientation at the phthalocyanine-CdSe interface on the electron transfer characteristics. Physical Chemistry Chemical Physics. 2017;19(16):10511-10517. https://doi.org/10.1039/c7cp00833c

Author

Golovanov, V. V. ; Nazarchuk, B. V. ; Golovanova, V. V. ; Tkachenko, N. V. ; Rantala, T. T. / Effects of orientation at the phthalocyanine-CdSe interface on the electron transfer characteristics. In: Physical Chemistry Chemical Physics. 2017 ; Vol. 19, No. 16. pp. 10511-10517.

Bibtex - Download

@article{537535d4c08844c692fd3a9ae5ee1806,
title = "Effects of orientation at the phthalocyanine-CdSe interface on the electron transfer characteristics",
abstract = "A phthalocyanine molecule adsorbed on the (1010) surface of wurtzite CdSe is theoretically modeled by the DFT method. We have found that a linker does not affect substantially the redox properties of phthalocyanine, while saturation of the macrocycle with peripheral substituent groups causes a downward shift in the energy position of its frontier orbitals that can hinder electron injection to the CdSe surface. Tilting of the phthalocyanine molecule relative to the surface also leads to the lowering of its molecular electronic levels relative to the bands of CdSe. At a tilting angle of 30°, the LUMO level of the dye appears to be lower than the conduction band minimum of cadmium selenide, which makes the electron transfer to its hybridized surface unfavorable. By contrast, the HOMO level of the phenylbutyric acid linker provides a suitable intermediate channel for the hole transfer from the valence band of CdSe to the phthalocyanine that points to the possible acceptor behavior of the phthalocyanine molecule in its hybrids with CdSe nanostructures.",
author = "Golovanov, {V. V.} and Nazarchuk, {B. V.} and Golovanova, {V. V.} and Tkachenko, {N. V.} and Rantala, {T. T.}",
year = "2017",
doi = "10.1039/c7cp00833c",
language = "English",
volume = "19",
pages = "10511--10517",
journal = "Physical Chemistry Chemical Physics",
issn = "1463-9076",
publisher = "Royal Society of Chemistry",
number = "16",

}

RIS (suitable for import to EndNote) - Download

TY - JOUR

T1 - Effects of orientation at the phthalocyanine-CdSe interface on the electron transfer characteristics

AU - Golovanov, V. V.

AU - Nazarchuk, B. V.

AU - Golovanova, V. V.

AU - Tkachenko, N. V.

AU - Rantala, T. T.

PY - 2017

Y1 - 2017

N2 - A phthalocyanine molecule adsorbed on the (1010) surface of wurtzite CdSe is theoretically modeled by the DFT method. We have found that a linker does not affect substantially the redox properties of phthalocyanine, while saturation of the macrocycle with peripheral substituent groups causes a downward shift in the energy position of its frontier orbitals that can hinder electron injection to the CdSe surface. Tilting of the phthalocyanine molecule relative to the surface also leads to the lowering of its molecular electronic levels relative to the bands of CdSe. At a tilting angle of 30°, the LUMO level of the dye appears to be lower than the conduction band minimum of cadmium selenide, which makes the electron transfer to its hybridized surface unfavorable. By contrast, the HOMO level of the phenylbutyric acid linker provides a suitable intermediate channel for the hole transfer from the valence band of CdSe to the phthalocyanine that points to the possible acceptor behavior of the phthalocyanine molecule in its hybrids with CdSe nanostructures.

AB - A phthalocyanine molecule adsorbed on the (1010) surface of wurtzite CdSe is theoretically modeled by the DFT method. We have found that a linker does not affect substantially the redox properties of phthalocyanine, while saturation of the macrocycle with peripheral substituent groups causes a downward shift in the energy position of its frontier orbitals that can hinder electron injection to the CdSe surface. Tilting of the phthalocyanine molecule relative to the surface also leads to the lowering of its molecular electronic levels relative to the bands of CdSe. At a tilting angle of 30°, the LUMO level of the dye appears to be lower than the conduction band minimum of cadmium selenide, which makes the electron transfer to its hybridized surface unfavorable. By contrast, the HOMO level of the phenylbutyric acid linker provides a suitable intermediate channel for the hole transfer from the valence band of CdSe to the phthalocyanine that points to the possible acceptor behavior of the phthalocyanine molecule in its hybrids with CdSe nanostructures.

U2 - 10.1039/c7cp00833c

DO - 10.1039/c7cp00833c

M3 - Article

VL - 19

SP - 10511

EP - 10517

JO - Physical Chemistry Chemical Physics

JF - Physical Chemistry Chemical Physics

SN - 1463-9076

IS - 16

ER -