Understanding photoemission of organic molecular films

Research Visits

 HPC-Projects

Peer-reviewed

[1] Puschnig et al., Orbital tomography: Deconvoluting photoemission spectra of organic molecules, Phys. Rev. B 84, 235427 (2011)

[2] Henzl et al., Photoisomerization for a molecular switch in contact with a surface, Phys. Rev. B 85, 035410 (2012)

[3] Puschnig et al., Band renormalization of a polymer physisorbed on graphene investigated by many-body perturbation theory, Phys. Rev. B 86, 085107 (2012) pdf from arxiv

[4] Wießner et al., Different views on the electronic structure of nanoscale graphene: aromatic molecule versus quantum dot, New Journal of Physics 14, 113008 (2012)

[5] Stadtmueller et al., Orbital tomography for highly symmetric adsorbate systems, European Physics Letters 100, 26008 (2012)

[6] Wießner et al., Substrate-mediated band-dispersion of adsorbate molecular states, Nature Communications 4, 1514 (2013)

[7] Willenbockel et al., Energy offsets within a molecular monolayer: The influence of the molecular environment, New Journal of Physics 15, 033017 (2013)

[8] Wagner et al., Alternating chirality in the monolayer H2TPP on Cu(110)-(2x1)O, Phys. Chem. Chem. Phys. 15, 4691-4698 (2013)

[9] Wiessner et al., Lateral band formation and hybridization in molecular monolayers: NTCDA on Ag(110) and Cu(100), Phys. Rev. B 88, 075437 (2013)

[10] Monazam et al., Quasiparticle band structure and optical properties of the alpha-12 Si-Ge superstructure from first principles, Phys. Rev. B 88, 075314 (2013)

[11] Lüftner et al., Imaging the wave functions of adsorbed molecules, Proc. Natl. Aca. Sci. (PNAS) 111, 605-610 (2014)

[12] Reinisch et al., Development and character of gap states on alkali doping of molecular films, New Journal of Physics 16, 023011 (2014)

[13] Stadtmueller et al., Unexpected interplay of bonding height and energy level alignment at heteromolecular hybrid interfaces, Nature Communications 5, 3685 (2014)

[14] Lüftner et al., CuPc/Au(110): Determination of the azimuthal alignment by combination of a angle-resolved photoemission and density functional theory, Journal of Electron Spectroscopy and Related Phenomena 195, 293-300 (2014)

[15] Ules et al., Orbital Tomography of Hybridized and Dispersing Molecular Overlayers, Phys. Rev. B 90, 155430 (2014)

[16] Dauth et al., Angle resolved photoemission from organic semiconductors: orbital imaging beyond the molecular orbital interpretation, New Journal of Physics 16, 103005 (2014)

[17] Lüftner et al., Experimental and theoretical electronic structure of quinacridone, Phys. Rev. B 90, 075204 (2014)

[18] Willenbockel et al., The interplay between interface structure, energy level alignment and chemical bonding strength at organic-metal interfaces, Phys. Chem. Chem. Phys. 17, 1530-1548 (2015)

[19] Offenbacher et al., Orbital tomography: molecular band maps, momentum maps and the imaging of real space orbitals of adsorbed molecules, invited paper: J. Elec. Spectr. Rel. Phen. 200A, 92-101 (2015)

Puschnig et al., Simulation of angle-resolved photoemission spectra byapproximating the final state by a plane wave: from graphene topolycyclic aromatic hydrocarbon molecules, invited paper: J. Elec. Spectr. Rel. Phen. 200, 193-208 (2015)

[21] Weiss et al., Exploring three-dimensional orbital imaging with energy dependent photoemission tomography, Nature Communications 6, 8287 (2015)

Book chapters

[1] Peter Puschnig, Georg Koller, Claudia Draxl and Michael G. Ramsey
"The Structure of Molecular Orbitals Investigated by Angle-Resolved Photoemission"
Small Molecules on Surfaces - Fundamentals and Applications (Springer Series in Materials Science 173, 2013). pdf

Poster presentations

11/2011 Daniel Lueftner
International School: Extending the field of ab-initio simulations using high-performance computers, Paris (Bruyeres-Le-Chatel), France, November 14-18 2011.
"Electronic Structure of Pentacene: A comparison of DFT and GW results with photoemission data"

11/2011 Matus Milko
International School: Extending the field of ab-initio simulations using high-performance computers, Paris (Bruyeres-Le-Chatel), France, November 14-18 2011.
"Electronic structure and photoemission spectra of H2Pc and CuPc"

03/2012 Daniel Lueftner
DPG Frühjahrstagung der Sektion Kondensierte Materie (SKM) 76. Jahrestagung der DPG, Berlin, 25. - 30. March 2012.
"Pentacene/Ag(110): A comparison of DFT and GW results with photoemission data"

03/2012 Eva-Maria Reinisch
European Conference on Surface Science (ECOSS-29), Edinburgh, Scotland, September 3 - 7, 2012.
"Cs doping of organic semiconducting monolayers: probing the electronic and geometric structure with Angle Resolved UPS"

05/2013 Daniel Lueftner et al.
ESMPI-VI, Weizmann Institute of Science, Israel, April 28 - May 2, 2013.
"The electronic structure of pentacene monolayers on Cu(110) and Ag(110) surfaces: DFT and GW results vs. photoemission data"

05/2013 Peter Puschnig et al.
ESMPI-VI, Weizmann Institute of Science, Israel, April 28 - May 2, 2013.
"Real-Space Orbitals from Angle-Resolved Photoemission"

09/2013 Bernd Kollmann et al.
Joint Annual Meeting of the Austrian and Swiss Physical Society, Linz, Austria, September 3 - 6, 2013.
"Shockley Surface States Revisited: A Comprehensive Density Functional Study"

09/2013 Dario Knebl et al.
Joint Annual Meeting of the Austrian and Swiss Physical Society, Linz, Austria, September 3 - 6, 2013.
"Molecule-Substrate Hybridization Revealed by Angle-Resolved Photoemission Spectroscopy"

11/2013 Georg Koller et al.
Symposium "Research at European Neutron and Synchrotron facilities by Austrian researchers" , Vienna, Austria, November, 2013.
"Observing the Unobservable: Imaging the Wave Functions of Adsorbed Molecules"

03/2014 Dario Knebl, Daniel Lueftner, Bernd Kollmann, and Peter Puschnig
DPG meeting, TU Dresden, March 30th - April 4th, 2014.
"Simulation of angle-resolved photoemission cross-sections for organic/metal interfaces"

09/2015 Bernd Kollmann and Peter Puschnig
Gemeinsame Jahrestagung von ÖPG, SPG, ÖGAA und SGAA in Wien, 01. - 04. September 2015.
"Angle-resolved photoemission spectroscopy (ARPES) simulations of benzene on Pd(110)"

09/2015 Daniel Lueftner and Peter Puschnig
Psi-k conference 2015, Donostia, San Sebastian, Spain, 6-10 September 2015.
"Experimental and theoretical electronic structure of quinacridone"

09/2015 Bernd Kollmann and Peter Puschnig
7th School on Organic Electronics, Lake Como School of Advanced Studies, 14-18 September 2015.
"Angle-resolved photoemission spectroscopy (ARPES) simulations of benzene on Pd(110)"

Talks at Conferences and Seminars

11/2011 Peter Puschnig
Seminar talk, invititation by Prof. F.S. Tautz from the Forschungszentrum Jülich, Germany (November 16th 2011)
"Orbital Tomography: Deconvoluting Photoemission Spectra of Organic Molecules"

02/2012 Peter Puschnig
March meeting of the American Physical Society, Boston, USA February 27th - March 2nd 2012.
"Orbital tomography: Deconvoluting photoemission spectra of organic molecules"

03/2012 Matus Milko
DPG Frühjahrstagung der Sektion Kondensierte Materie (SKM) 76. Jahrestagung der DPG, Berlin, 25. - 30. March 2012.
"Electronic and geometric structure of organic overlayers from angle-resolved UPS and DFT calculations"

03/2012 Peter Puschnig
9. Werkstoffkongress: Werkstoffe, Nanotechnologie und Anwendung, Leoben, Austria, 28th - 29th March 2012.
"Modellierung molekularer Prozesse beim Wachstum organsicher Schichten"

06/2012 Peter Puschnig
JVC-14/EVC-12, Dubrovnik, Croatia, 4th- 8th June 2012.
Invited Talk: "Growth and electronic structure of organic molecular layers studied by density functional theory"

09/2012 Thomas Ules
European Conference on Surface Science (ECOSS-29), Edinburgh, Scotland, September 3 - 7, 2012.
"Contrasting acenes and phenyls on Cu(110) and Ag(110): interactions revealed by valence band tomography"

09/2012 Sergey Subach
European Conference on Surface Science (ECOSS-29), Edinburgh, Scotland, September 3 - 7, 2012.
"Orbital tomography: deconvoluting photoemission spectra of organic moleculest\Uffffffff"

09/2012 Peter Puschnig
Workshop: "From Density Functional Theory principles to material properties", Bayreuth, Germany September 10 - 14, 2012.
Invited Talk: "Orbital tomography: a method to obtain the orbital-projected density-of-states from angle-resolved photoemission data"

09/2012 Daniel Lueftner
Workshop: "From Density Functional Theory principles to material properties", Bayreuth, Germany September 10 - 14, 2012.
"The electronic structure of pentacene monolayers on Cu(110) and Ag(110) surfaces: DFT and G0W0 results vs. angle-resolved photoemission data"

09/2012 Matus Milko
Workshop: "From Density Functional Theory principles to material properties", Bayreuth, Germany September 10 - 14, 2012.
"CuPc: from the isolated molecule to monlayers on Ag and Au surfaces"

09/2012 Matus Milko
62nd Annual Meeting of the Austrian Physical Society, Graz, Austria, September 18 - 21, 2012.
"Understanding the electronic structure of weakly bound nanohybrid systems"

09/2012 Daniel Lueftner
62nd Annual Meeting of the Austrian Physical Society, Graz, Austria, September 18 - 21, 2012.
"The electronic structure of pentacene monolayers on Ag(110) and Cu(110)"

09/2012 Eva Reinisch
62nd Annual Meeting of the Austrian Physical Society, Graz, Austria, September 18 - 21, 2012.
"Cs doping of organic semiconducting monolayers: probing the electronic structure with angle-resolved UPS"

09/2012 Margareta Wagner
62nd Annual Meeting of the Austrian Physical Society, Graz, Austria, September 18 - 21, 2012.
"Growth and structure of Tetraphenyl-porphyrin on Cu(110)-p(2x1)O"

03/2013 Daniel Lueftner
DPG 2014 Regensburg, March, 10th 2013, Regensburg, Germany.
"Spatial distribution of molecular orbitals from angle-resolved photoemission"

05/2013 Peter Puschnig
VICOM Seminar (invited talk), University Vienna, May 27th 2013.
"Organic Semiconductors Explored With Ab-initio Electronic Structure Methods"

09/2013 Peter Puschnig
Joint Meeting of the Austrian and Swiss Physical Society (invited talk), University Linz, September 4th 2013.
"Organic Semiconductors Explored With Ab-initio Electronic Structure Methods"

09/2013 Thomas Ules
Joint Meeting of the Austrian and Swiss Physical Society, University Linz, September 4th 2013.
"Substrate enhanced intermolecular dispersion and observed hybridisation: Pentacene on Cu(110)"

03/2014 Peter Puschnig
DPG meeting, TU Dresden, March 30th - April 4th, 2014.
"Substrate Induced Intermolecular Dispersion: Pentacene/Cu(110)"

03/2014 Peter Puschnig
DPG meeting, TU Dresden, March 30th - April 4th, 2014.
"The Electronic Structure of Quinacridone: Optimally-Tuned Range-Separated Hybrid Functional versus GW Results"

05/2014 Daniel Lueftner
EMRS spring meeting, Lille, France, May 26th - 30th, 2014.
"The electronic structure of quinacridone: Optimally tuned range-separated hybrid funtionals vs. GW results"

03/2015 Simon Weiß, Daniel Lüftner, Eva-Maria Reinisch, Thomas Ules, Georg Koller, Sergey Soubatch, Peter Puschnig, Michael Ramsey, and F. Stefan Tautz
79. Jahrestagung der DPG und DPG-Frühjahrstagung, Berlin, 15. - 20. März 2015.
"Can three-dimensional orbitals of adsorbed molecules be measured?"

03/2015 Peter Puschnig
79. Jahrestagung der DPG und DPG-Frühjahrstagung, Berlin, 15. - 20. März 2015.
"Orbital tomography: beyond the plane wave final state approximation"

05/2015 Peter Puschnig
Seminar "Physical and Theoretical Chemistry", Physical Chemistry Department, KFU Graz, May 8th 2015
"Orbital Tomography: New Insights into Organic/Metal Interfaces"

09/2015 Peter Puschnig
7th School on Organic Electronics, Lake Como School of Advanced Studies, 14-18 September 2015.
"Orbital tomography: a combined experimental / theoretical approach to organic-metal interfaces"