Change search
Refine search result
1 - 21 of 21
CiteExportLink to result list
Permanent link
Cite
Citation style
  • apa
  • harvard1
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf
Rows per page
  • 5
  • 10
  • 20
  • 50
  • 100
  • 250
Sort
  • Standard (Relevance)
  • Author A-Ö
  • Author Ö-A
  • Title A-Ö
  • Title Ö-A
  • Publication type A-Ö
  • Publication type Ö-A
  • Issued (Oldest first)
  • Issued (Newest first)
  • Created (Oldest first)
  • Created (Newest first)
  • Last updated (Oldest first)
  • Last updated (Newest first)
  • Disputation date (earliest first)
  • Disputation date (latest first)
  • Standard (Relevance)
  • Author A-Ö
  • Author Ö-A
  • Title A-Ö
  • Title Ö-A
  • Publication type A-Ö
  • Publication type Ö-A
  • Issued (Oldest first)
  • Issued (Newest first)
  • Created (Oldest first)
  • Created (Newest first)
  • Last updated (Oldest first)
  • Last updated (Newest first)
  • Disputation date (earliest first)
  • Disputation date (latest first)
Select
The maximal number of hits you can export is 250. When you want to export more records please use the Create feeds function.
  • 1.
    Ahmadi, Sareh
    KTH, School of Information and Communication Technology (ICT), Materials- and Nano Physics, Material Physics, MF.
    Structure-dependent charge transfer at the interafce between organic thin films, and metals and metal oxides2013Doctoral thesis, comprehensive summary (Other academic)
    Abstract [en]

    The purpose of the research work, presented in this thesis is to offer a detailed atomic level study of interfaces created by adsorption of organic molecules on metals and metal oxides to point out significant impact of substrate, dye structure as well as different mediators on the charge transfer at these interfaces, which is proven to influence the device performance to a great extent.

    Adsorption of organic photosensitive molecules on metals and metal-oxides is the main focus of this thesis. Phthalocyanines which are organic semiconductors offer a broad range of properties, such as thermal and chemical stability, high charge mobility and strong absorption coefficient in the visible and near-IR regions, which make them very attractive to be applied in various systems and devices. Fuel cells, organic field-effect transistors (OFETs), organic light emitting diodes (OLEDs) and solar cells are examples of phthalocyanine’s applications. The main focus of this work is to characterize the interfaces of Dye Sensitized Solar Cells (DSSCs).

    DSSC was invented by Michael Grätzel and Brian O’Regan in 1988. At the heart of this cell there is an oxide which is coated by a photosensitive dye. Under illumination, an electron is excited from HOMO to LUMO of the molecule, which can be further transferred to the conduction band of the oxide by a proper energy level alignment. The original state of the dye is regenerated by electron donation via the electrolyte, which usually is an organic solvent containing a redox couple e.g., iodide/triiodide. The iodide is regenerated by reduction of triiodide at the counter electrode. To improve the functionality of the cell, different additives can be added to the electrolyte.

    To mimic the interfaces of this cell, molecular layers of MPc (M: Fe, Zn, Mg) are adsorbed on both metallic surfaces, Au(111) and Pt(111), and rutile TiO2(110). Layers of iodine were inserted between metallic substrates and dyes to investigate the electronic properties and charge transfer at these multi-interface systems. 4-tert-butyl pyridine is a significant additive to the electrolyte and has proven to enhance the cell’s performance. This molecule was also adsorbed on Pt(111) and TiO2(110). Phthalocyanines were deposited by organic molecular beam deposition and 4TBP was evaporated at room temperature. Surface structures and reconstructions were confirmed by LEED measurements. Surface sensitive synchrotron radiation based spectroscopy methods, XPS and NEXAFS were applied to characterize these surfaces and interfaces. STM images directly give a topographical and electronic map over the surface. All measurements were carried out in UHV condition.

    When MPc was adsorbed on Au(111) and TiO2(110), charge transfer from molecule to substrate is suggested, while the opposite holds for MPc adsorbed on Pt(111). Moreover, stronger interaction between MPc and Pt(111) and TiO2(110) compared to Au(111) also demonstrates the effect of substrate on the charge transfer at the interface. The stronger interaction observed for these two substrates disturbed the smooth growth of a monolayer; it also resulted in bending of the molecular plane. Interaction of MPc with metallic surfaces was modified by inserting iodine at the interface. Another substrate-related effect was observed when MgPc was adsorbed on TiO2(110);  and -cross linked surfaces, where the surface reconstruction directly affect the molecular configuration as well as electronic structure at the interface. Besides, it is shown that the d-orbital filling of the central metal atom in MPc plays an important role for the properties of the molecular layer as well as charge transfer at the interface.

    Upon adsorption of 4TBP on Pt(111), C-H bond is dissociatively broken and molecules is adsorbed with N atoms down. Modification of surface by iodine, prevent this dissociation. In the low coverage of iodine, there is a competition between 4TBP and iodine to directly bind to Pt(111). Investigation on the adsorption of 4TBP on TiO2(110) illustrated that these molecules in low coverage regime, prefer the oxygen vacancy sites and their adsorption on these sites, results in a downward band bending at the substrate’s surface. 

  • 2.
    Ahmadi, Sareh
    et al.
    KTH, School of Information and Communication Technology (ICT), Materials- and Nano Physics, Material Physics, MF.
    Agnarsson, Björn
    Bidermane, Ieva
    Wojek, Bastian M.
    KTH, School of Information and Communication Technology (ICT), Materials- and Nano Physics, Material Physics, MF.
    Noël, Quentin
    KTH, School of Information and Communication Technology (ICT), Materials- and Nano Physics, Material Physics, MF.
    Sun, Chenghua
    Göthelid, Mats
    KTH, School of Information and Communication Technology (ICT), Materials- and Nano Physics, Material Physics, MF.
    Site-dependent charge transfer at the Pt(111)-ZnPc interface and the effect of iodine2014In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 140, no 17, p. 174702-Article in journal (Refereed)
    Abstract [en]

    The electronic structure of ZnPc, from sub-monolayers to thick films, on bare and iodated Pt(111) is studied by means of X-ray photoelectron spectroscopy, X-ray absorption spectroscopy, and scanning tunneling microscopy. Our results suggest that at low coverage ZnPc lies almost parallel to the Pt(111) substrate, in a non-planar configuration induced by Zn-Pt attraction, leading to an inhomogeneous charge distribution within the molecule and an inhomogeneous charge transfer to the molecule. ZnPc does not form a complete monolayer on the Pt surface, due to a surface-mediated intermolecular repulsion. At higher coverage ZnPc adopts a tilted geometry, due to a reduced molecule-substrate interaction. Our photoemission results illustrate that ZnPc is practically decoupled from Pt, already from the second layer. Pre-deposition of iodine on Pt hinders the Zn-Pt attraction, leading to a non-distorted first layer ZnPc in contact with Pt(111)-I(root 3x root 3) or Pt(111)-I(root 7x root 7), and a more homogeneous charge distribution and charge transfer at the interface. On increased ZnPc thickness iodine is dissolved in the organic film where it acts as an electron acceptor dopant.

  • 3.
    Ahmadi, Sareh
    et al.
    KTH, School of Information and Communication Technology (ICT), Materials- and Nano Physics, Material Physics, MF.
    Agnarsson, Björn
    Bidermane, Leva
    Wojek, Bastian M.
    KTH, School of Information and Communication Technology (ICT), Materials- and Nano Physics, Material Physics, MF.
    Noël, Quentin
    KTH, School of Information and Communication Technology (ICT), Materials- and Nano Physics, Material Physics, MF.
    Sun, Chenghua
    Göthelid, Mats
    KTH, School of Information and Communication Technology (ICT), Materials- and Nano Physics, Material Physics, MF.
    Effect of the iodineon the site-dependent charge transfer at the Pt(111)-ZnPc interfaceManuscript (preprint) (Other academic)
  • 4.
    Ahmadi, Sareh
    et al.
    KTH, School of Information and Communication Technology (ICT), Materials- and Nano Physics, Material Physics, MF.
    Bidermane, Leva
    Noël, Quentin
    KTH, School of Information and Communication Technology (ICT), Materials- and Nano Physics, Material Physics, MF.
    Sun, Chenghua
    Göthelid, Mats
    KTH, School of Information and Communication Technology (ICT), Materials- and Nano Physics, Material Physics, MF.
    Dissociative bonding of 4-tert-butyl pyridine to Pt(111) and surface passivation by iodineManuscript (preprint) (Other academic)
  • 5.
    Ahmadi, Sareh
    et al.
    KTH, School of Information and Communication Technology (ICT), Materials- and Nano Physics, Material Physics, MF.
    Shariati, M. Nina
    Yu, Shun
    KTH, School of Information and Communication Technology (ICT), Materials- and Nano Physics, Material Physics, MF.
    Göthelid, Mats
    KTH, School of Information and Communication Technology (ICT), Materials- and Nano Physics, Material Physics, MF.
    Molecular layers of ZnPc and FePc on Au(111) surface: Charge transfer and chemical interaction2012In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 137, no 8, p. 084705-Article in journal (Refereed)
    Abstract [en]

    We have studied zinc phthalocyanine (ZnPc) and iron phthalocyanine (FePc) thick films and monolayers on Au(111) using photoelectron spectroscopy and x-ray absorption spectroscopy. Both molecules are adsorbed flat on the surface at monolayer. ZnPc keeps this orientation in all investigated coverages, whereas FePc molecules stand up in the thick film. The stronger inter-molecular interaction of FePc molecules leads to change of orientation, as well as higher conductivity in FePc layer in comparison with ZnPc, which is reflected in thickness-dependent differences in core-level shifts. Work function changes indicate that both molecules donate charge to Au; through the pi-system. However, the Fe3d derived lowest unoccupied molecular orbital receives charge from the substrate when forming an interface state at the Fermi level. Thus, the central atom plays an important role in mediating the charge, but the charge transfer as a whole is a balance between the two different charge transfer channels; pi-system and the central atom.

  • 6.
    Ahmadi, Sareh
    et al.
    KTH, School of Information and Communication Technology (ICT), Materials- and Nano Physics, Material Physics, MF.
    Yu, Shun
    KTH, School of Information and Communication Technology (ICT), Materials- and Nano Physics, Material Physics, MF.
    Soldemo, Markus
    KTH, School of Information and Communication Technology (ICT), Materials- and Nano Physics, Material Physics, MF.
    Sun, Chenghua
    Göthelid, Mats
    KTH, School of Information and Communication Technology (ICT), Materials- and Nano Physics, Material Physics, MF.
    Reduced Au-MPc hole injection barrier by an intermediate iodine layerManuscript (preprint) (Other academic)
  • 7.
    Ahmadi, Sareh
    et al.
    KTH, School of Information and Communication Technology (ICT), Materials- and Nano Physics, Material Physics, MF.
    Yu, Shun
    KTH, School of Information and Communication Technology (ICT), Materials- and Nano Physics, Material Physics, MF.
    Soldemo, Markus
    KTH, School of Information and Communication Technology (ICT), Materials- and Nano Physics, Material Physics, MF.
    Zuleta, Marcelo
    KTH, School of Information and Communication Technology (ICT), Materials- and Nano Physics, Material Physics, MF.
    Palmgren, Pål
    KTH, School of Information and Communication Technology (ICT), Materials- and Nano Physics, Material Physics, MF.
    Göthelid, Mats
    KTH, School of Information and Communication Technology (ICT), Materials- and Nano Physics, Material Physics, MF.
    Charge transfer and band bending on TiO2(110)-MgPcManuscript (preprint) (Other academic)
  • 8. Bidermane, I.
    et al.
    Luder, J.
    Ahmadi, Sareh
    KTH, School of Information and Communication Technology (ICT), Materials- and Nano Physics, Material Physics, MF.
    Grazioli, C.
    Bouvet, M.
    Brena, B.
    Martensson, N.
    Puglia, C.
    Witkowski, N.
    When the Grafting of Double Decker Phthalocyanines on Si(100)-2 x 1 Partly Affects the Molecular Electronic Structure2016In: The Journal of Physical Chemistry C, ISSN 1932-7447, E-ISSN 1932-7455, Vol. 120, no 26, p. 14270-14276Article in journal (Refereed)
    Abstract [en]

    A combined X-ray photoelectron spectroscopy (XPS), scanning tunneling microscopy (STM), and density functional theory (DFT) study has been performed to characterize the adsorbate interaction of lutetium biphthalocyanine (LuPc2) molecules on the Si(100)-2 X 1 surface. Large molecule substrate adsorption energies are computed and are found to compete with the molecule molecule interactions of the double decker molecules. A particularly good matching between STM images and computed ones confirms the deformation of the molecule upon the absorption process. The comparison between DFT calculations and XP spectra reveals that the electronic distribution in the two plateaus of the biphthalocyanine are not affected in the same manner upon the adsorption onto the silicon surface. This finding can be of particular importance in the implementation of organic molecules in hybrid devices.

  • 9. Bidermane, I.
    et al.
    Luder, J.
    Boudet, S.
    Zhang, T.
    Ahmadi, Sareh
    KTH, School of Information and Communication Technology (ICT), Materials- and Nano Physics, Material Physics, MF.
    Grazioli, C.
    Bouvet, M.
    Rusz, J.
    Sanyal, B.
    Eriksson, O.
    Brena, B.
    Puglia, C.
    Witkowski, N.
    Experimental and theoretical study of electronic structure of lutetium bi-phthalocyanine2013In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 138, no 23, p. 234701-Article in journal (Refereed)
    Abstract [en]

    Using Near Edge X-Ray Absorption Fine Structure (NEXAFS) Spectroscopy, the thickness dependent formation of Lutetium Phthalocyanine (LuPc2) films on a stepped passivated Si(100)2x1 reconstructed surface was studied. Density functional theory (DFT) calculations were employed to gain detailed insights into the electronic structure. Photoelectron spectroscopy measurements have not revealed any noticeable interaction of LuPc2 with the H-passivated Si surface. The presented study can be considered to give a comprehensive description of the LuPc2 molecular electronic structure. The DFT calculations reveal the interaction of the two molecular rings with each other and with the metallic center forming new kinds of orbitals in between the phthalocyanine rings, which allows to better understand the experimentally obtained NEXAFS results.

  • 10. Evertsson, J.
    et al.
    Bertram, F.
    Zhang, Fan
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Surface and Corrosion Science.
    Rullik, L.
    Merte, L. R.
    Shipilin, M.
    Soldemo, Markus
    KTH, School of Information and Communication Technology (ICT), Materials- and Nano Physics, Material Physics, MF.
    Ahmadi, Sareh
    KTH, School of Information and Communication Technology (ICT), Materials- and Nano Physics, Material Physics, MF.
    Vinogradov, N.
    Carla, F.
    Weissenrieder, Jonas
    KTH, School of Information and Communication Technology (ICT), Materials- and Nano Physics, Material Physics, MF.
    Götelid, Mats
    KTH, School of Information and Communication Technology (ICT), Materials- and Nano Physics, Material Physics, MF.
    Pan, Jinshan
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Surface and Corrosion Science.
    Mikkelsen, A.
    Nilsson, J. -O
    Lundgren, E.
    The thickness of native oxides on aluminum alloys and single crystals2015In: Applied Surface Science, ISSN 0169-4332, E-ISSN 1873-5584, Vol. 349, p. 826-832Article in journal (Refereed)
    Abstract [en]

    We present results from measurements of the native oxide film thickness on four different industrial aluminum alloys and three different aluminum single crystals. The thicknesses were determined using X-ray reflectivity, X-ray photoelectron spectroscopy, and electrochemical impedance spectroscopy. In addition, atomic force microscopy was used for micro-structural studies of the oxide surfaces. The reflectivity measurements were performed in ultra-high vacuum, vacuum, ambient, nitrogen and liquid water conditions. The results obtained using X-ray reflectivity and X-ray photoelectron spectroscopy demonstrate good agreement. However, the oxide thicknesses determined from the electrochemical impedance spectroscopy show a larger discrepancy from the above two methods. In the present contribution the reasons for this discrepancy are discussed. We also address the effect of the substrate type and the presence of water on the resultant oxide thickness.

  • 11.
    Göthelid, Mats
    et al.
    KTH, School of Information and Communication Technology (ICT), Material Physics (Closed 20120101), Material Physics, MF (Closed 20120101).
    Tymczenko, Michael
    KTH, School of Information and Communication Technology (ICT), Material Physics (Closed 20120101), Material Physics, MF (Closed 20120101).
    Chow, Winnie
    KTH, School of Information and Communication Technology (ICT), Material Physics (Closed 20120101), Material Physics, MF (Closed 20120101).
    Ahmadi, Sareh
    KTH, School of Information and Communication Technology (ICT), Material Physics (Closed 20120101), Material Physics, MF (Closed 20120101).
    Yu, Shun
    KTH, School of Information and Communication Technology (ICT), Material Physics (Closed 20120101), Material Physics, MF (Closed 20120101).
    Bruhn, Benjamin
    KTH, School of Information and Communication Technology (ICT), Material Physics (Closed 20120101), Material Physics, MF (Closed 20120101).
    Stoltz, Dunja
    KTH, School of Information and Communication Technology (ICT), Material Physics (Closed 20120101), Material Physics, MF (Closed 20120101).
    von Schenck, Henrik
    KTH, School of Information and Communication Technology (ICT), Material Physics (Closed 20120101), Material Physics, MF (Closed 20120101).
    Weissenrieder, Jonas
    KTH, School of Information and Communication Technology (ICT), Material Physics (Closed 20120101), Material Physics, MF (Closed 20120101).
    Sun, Chenghua
    Surface concentration dependent structures of iodine on Pd(110)2012In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 137, no 20, p. 204703-Article in journal (Refereed)
    Abstract [en]

    We use photoelectron spectroscopy, low energy electron diffraction, scanning tunneling microscopy, and density functional theory to investigate coverage dependent iodine structures on Pd(110). At 0.5 ML (monolayer), a c(2 x 2) structure is formed with iodine occupying the four-fold hollow site. At increasing coverage, the iodine layer compresses into a quasi-hexagonal structure at 2/3 ML, with iodine occupying both hollow and long bridge positions. There is a substantial difference in electronic structure between these two iodine sites, with a higher electron density on the bridge bonded iodine. In addition, numerous positively charged iodine near vacancies are found along the domain walls. These different electronic structures will have an impact on the chemical properties of these iodine atoms within the layer.

  • 12.
    Göthelid, Mats
    et al.
    KTH, School of Information and Communication Technology (ICT), Material Physics, Material Physics, MF.
    Yu, Shun
    KTH, School of Information and Communication Technology (ICT), Material Physics, Material Physics, MF.
    Ahmadi, Sareh
    KTH, School of Information and Communication Technology (ICT), Material Physics, Material Physics, MF.
    Chenghua, Sun
    KTH, School of Information and Communication Technology (ICT), Material Physics.
    Zuleta, Marcelo
    Uppsala University.
    Structure-Dependent 4-Tert-Butyl Pyridine-Induced BandBending at TiO2 Surfaces2011In: International Journal of Photoenergy (Online), ISSN 1110-662X, E-ISSN 1687-529X, Vol. 2011, p. 1-6Article in journal (Refereed)
  • 13. Shariati, Masumeh-Nina
    et al.
    Luder, Johann
    Bidermane, Ieva
    Ahmadi, Sareh
    KTH, School of Information and Communication Technology (ICT), Materials- and Nano Physics, Material Physics, MF.
    Göthelid, Emmanuelle
    Palmgren, Pål
    Sanyal, Biplab
    Eriksson, Olle
    Piancastelli, Maria Novella
    Brena, Barbara
    Puglia, Carla
    Photoelectron and Absorption Spectroscopy Studies of Metal-Free Phthalocyanine on Au(111): Experiment and Theory2013In: The Journal of Physical Chemistry C, ISSN 1932-7447, E-ISSN 1932-7455, Vol. 117, no 14, p. 7018-7025Article in journal (Refereed)
    Abstract [en]

    The adsorption of monolayers and multilayers of metal-free phthalocyanine molecules on the Au(111) (root 3 x 22) reconstructed surface has been investigated by X-ray photoelectron spectroscopy (XPS) and X-ray absorption spectroscopy (XAS). Our results for the monolayer show that the molecules are arranged tightly onto the surface with their molecular plane parallel to it. In addition, the X-ray absorption spectra of the monolayer have been modeled by density functional theory, which could enlighten new aspect of the interaction between molecules and substrate. The XAS results evidence that also in the multilayer the molecules keep the orientation with the molecular plane parallel to the surface. These results are discussed in the framework of moleculemolecule/moleculeadsorbate interactions.

  • 14.
    Yu, Shun
    et al.
    KTH, School of Information and Communication Technology (ICT), Material Physics, Material Physics, MF.
    Ahmadi, Sareh
    KTH, School of Information and Communication Technology (ICT), Material Physics, Material Physics, MF.
    Palmgren, Pal
    Hennies, Franz
    Zuleta, Marcelo
    Göthelid, Mats
    KTH, School of Information and Communication Technology (ICT), Material Physics, Material Physics, MF.
    Modification of Charge Transfer and Energy Level Alignment at Organic/TiO2 Interfaces2009In: The Journal of Physical Chemistry C, ISSN 1932-7447, E-ISSN 1932-7455, Vol. 113, no 31, p. 13765-13771Article in journal (Refereed)
    Abstract [en]

    Adsorption of titanyl phthalocyanine (TiOPc) on rutile TiO2(110) modified by a set of pyridine derivatives (2,2'-bipyridine, 4,4'-bipyridine, and 4-tert-butyl pyridine) has been investigated using synchrotron radiation based X-ray photoelectron spectroscopy (XPS). For the unmodified TiOPc/TiO2 system, a strong charge transfer is observed from the first layer TiOPc into the substrate, which leads to a molecular layer at the interface with a depleted highest occupied molecular orbital (HOMO). However, precovering the TiO2 surface with a saturated pyridine monolayer effectively reduce this process and leave the TiOPc in a less perturbed molecular state. Furthermore, the TiOPc HOMO and core levels are observed at different binding energies ranging by 0.3 eV on the three pyridine monolayers, which is ascribed to differences in surface potentials set up by the different pyridine/TiO2 systems.

  • 15.
    Yu, Shun
    et al.
    KTH, School of Information and Communication Technology (ICT), Material Physics, Material Physics, MF.
    Ahmadi, Sareh
    KTH, School of Information and Communication Technology (ICT), Material Physics, Material Physics, MF.
    Palmgren, Pål
    Lund University.
    Hennies, Franz
    KTH, School of Information and Communication Technology (ICT), Material Physics, Material Physics, MF.
    Zuleta, Marcelo
    Göthelid, Mats
    KTH, School of Information and Communication Technology (ICT), Material Physics, Material Physics, MF.
    Adsorption of TiOPc on 1×1 and 1×2 reconstructed Rutile TiO2(110) SurfacesManuscript (preprint) (Other academic)
    Abstract [en]

    Ultrathin titanyl phthalocyanine (TiOPc) layers have been studied on rutile TiO2 (110) 1×1 and 1×2 surfaces by synchrotron radiation based photoelectron spectroscopy (PES) and scanning tunneling microscopy (STM). The adsorption mode of TiOPc on the surface is of great interest in that it is strongly related to the efficiency of the charge transfer process between dye and surface. Core level spectra show that two different adsorption states coexist on both surfaces; an interfacial state that has strong interaction with the substrate while the other retains its molecular characteristics. The bonding for the interfacial state is suggested to be mainly in the 1×1 areas. Annealing significantly changes the distribution of molecules with a preferential adsorption along steps and (1x2) strands.

  • 16.
    Yu, Shun
    et al.
    KTH, School of Information and Communication Technology (ICT), Material Physics.
    Ahmadi, Sareh
    KTH, School of Information and Communication Technology (ICT), Material Physics.
    Sun, Chenghua
    KTH, School of Information and Communication Technology (ICT), Material Physics.
    Palmgren, Pal
    Hennies, Franz
    Zuleta, Marcelo
    Göthelid, Mats
    KTH, School of Information and Communication Technology (ICT), Material Physics, Material Physics, MF.
    4-tert-Butyl Pyridine Bond Site and Band Bending on TiO2(110)2010In: The Journal of Physical Chemistry C, ISSN 1932-7447, E-ISSN 1932-7455, Vol. 114, no 5, p. 2315-2320Article in journal (Refereed)
    Abstract [en]

    In the present work, we study the bonding of 4-tert-butyl pyridine (4TBP) to the TiO2(110) surface using photoelectron spectroscopy (PES) and density functional theory (DFT) calculations. The results show that at low coverage, 4TBP adsorbs preferentially on oxygen vacancies. The calculated adsorption energy at the vacancies is 120 kJ/mol larger than that oil the five-fold-coordinated Ti4+ sites located in the rows on the TiO2 surface. The vacancy is "healed" by 4TBP, and the related gap state is strongly reduced through charge transfer into empty pi* orbitals on the pyridine ring. This leads to a change in surface band bending by 0.2 eV toward lower binding energies. The band bending does not change with further 4TBP deposition when saturating the surface to monolayer coverage, where the TiO2 surface is effectively protected against further adsorption by the dense 4TBP layer.

  • 17.
    Yu, Shun
    et al.
    KTH, School of Information and Communication Technology (ICT), Material Physics, Material Physics, MF.
    Ahmadi, Sareh
    KTH, School of Information and Communication Technology (ICT), Material Physics, Material Physics, MF.
    Sun, Chenghua
    KTH, School of Information and Communication Technology (ICT), Material Physics, Material Physics, MF.
    Schulte, Karina
    Pietzsch, Annette
    Hennies, Franz
    Zuleta, Marcelo
    Göthelid, Mats
    KTH, School of Information and Communication Technology (ICT), Material Physics, Material Physics, MF.
    Crystallization-Induced Charge-Transfer Change in TiOPc Thin Films Revealed by Resonant Photoemission Spectroscopy2011In: The Journal of Physical Chemistry C, ISSN 1932-7447, E-ISSN 1932-7455, Vol. 115, no 30, p. 14969-14977Article in journal (Refereed)
    Abstract [en]

    Organic semiconductors usually demonstrate crystal structure dependent electronic properties, and through precise control of film structure, the performance of novel organic electronic devices can be greatly improved. Understanding the crystal structure dependent charge-transfer mechanism thus becomes critical. In this work, we have prepared amorphous titanyl phthalocyanine films by vacuum molecular beam evaporation and have further crystallized them through vacuum annealing. In the crystalline phase, an excited electron is rapidly transferred into neighboring molecules; while in the amorphous phase, it is mainly localized and recombines with the core hole as revealed by resonant photoemission spectroscopy (RPES). The fast electron transfer time is determined to be around 16 fs in the crystalline film, which is in good agreement with the charge-transfer hopping time estimated from the best device performance reported. The crystallized film shows more p-type characteristics than the amorphous with all the energy levels shifting toward the vacuum level. However, the greatly improved charge transfer is assigned to the molecular orbital coupling rather than this shift. From density functional theory and RPES, we specify the contribution of two differently coordinated nitrogen atoms (N2c and N3c) to the experimental results and illustrate that the N3c related orbital has experienced a dramatic change, which is keenly related to the improved charge transfer.

  • 18.
    Yu, Shun
    et al.
    KTH, School of Information and Communication Technology (ICT), Materials- and Nano Physics, Material Physics, MF.
    Ahmadi, Sareh
    KTH, School of Information and Communication Technology (ICT), Materials- and Nano Physics, Material Physics, MF.
    Sun, Chenghua
    The University of Queensland.
    Tabib Zadeh Adibi, Pooya
    KTH, School of Information and Communication Technology (ICT), Materials- and Nano Physics, Material Physics, MF.
    Chow, Winnie
    KTH, School of Information and Communication Technology (ICT), Materials- and Nano Physics, Material Physics, MF.
    Pietzsch, Annette
    Lund University.
    Göthelid, Mats
    KTH, School of Information and Communication Technology (ICT), Materials- and Nano Physics, Material Physics, MF.
    Inhomogeneous charge transfer within monolayer zinc phthalocyanine absorbed on TiO2(110)2012In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 136, no 15, p. 154703-Article in journal (Refereed)
    Abstract [en]

    The d-orbital contribution from the transition metal centers of phthalocyanine brings difficulties to understand the role of the organic ligands and their molecular frontier orbitals when it adsorbs on oxide surfaces. Here we use zinc phthalocyanine (ZnPc)/TiO2(110) as a model system where the zinc d-orbitals are located deep below the organic orbitals leaving room for a detailed study of the interaction between the organic ligand and the substrate. A charge depletion from the highest occupied molecular orbital is observed, and a consequent shift of N1s and C1s to higher binding energy in photoelectron spectroscopy (PES). A detailed comparison of peak shifts in PES and near-edge X-ray absorption fine structure spectroscopy illustrates a slightly uneven charge distribution within the molecular plane and an inhomogeneous charge transfer screening between the center and periphery of the organic ligand: faster in the periphery and slower at the center, which is different from other metal phthalocyanine, e. g., FePc/TiO2. Our results indicate that the metal center can substantially influence the electronic properties of the organic ligand at the interface by introducing an additional charge transfer channel to the inner molecular part.

  • 19.
    Yu, Shun
    et al.
    KTH, School of Information and Communication Technology (ICT), Material Physics, Material Physics, MF.
    Ahmadi, Sareh
    KTH, School of Information and Communication Technology (ICT), Material Physics, Material Physics, MF.
    Zuleta, Marcelo
    Tian, Haining
    Schulte, Karina
    Pietzsch, Annette
    Hennies, Franz
    Weissenrieder, Jonas
    KTH, School of Information and Communication Technology (ICT), Material Physics, Material Physics, MF.
    Yang, Xichuan
    Göthelid, Mats
    KTH, School of Information and Communication Technology (ICT), Material Physics, Material Physics, MF.
    Adsorption geometry, molecular interaction, and charge transfer of triphenylamine-based dye on rutile TiO2(110)2010In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 133, no 22, p. 224704-Article in journal (Refereed)
    Abstract [en]

    The fast development of new organic sensitizers leads to the need for a better understanding of the complexity and significance of their adsorption processes on TiO2 surfaces. We have investigated a prototype of the triphenylamine-cyanoacrylic acid (donor-acceptor) on rutile TiO2 (110) surface with special attention on the monolayer region. This molecule belongs to the type of dye, some of which so far has delivered the record efficiency of 10%-10.3% for pure organic sensitizers [W. Zeng, Y. Cao, Y. Bai, Y. Wang, Y. Shi, M. Zhang, F. Wang, C. Pan, and P. Wang, Chem. Mater. 22, 1915 (2010)]. The molecular configuration of this dye on the TiO2 surface was found to vary with coverage and adopt gradually an upright geometry, as determined from near edge x-ray absorption fine structure spectroscopy. Due to the molecular interaction within the increasingly dense packed layer, the molecular electronic structure changes systematically: all energy levels shift to higher binding energies, as shown by photoelectron spectroscopy. Furthermore, the investigation of charge delocalization within the molecule was carried out by means of resonant photoelectron spectroscopy. A fast delocalization (similar to 1.8 fs) occurs at the donor part while a competing process between delocalization and localization takes place at the acceptor part. This depicts the "push-pull" concept in donor-acceptor molecular system in time scale. (C) 2010 American Institute of Physics. [doi:10.1063/1.3509389]

  • 20.
    Zuleta, Marcelo
    et al.
    KTH, School of Information and Communication Technology (ICT), Material Physics, Material Physics, MF.
    Edvinsson, Tomas
    Yu, Shun
    KTH, School of Information and Communication Technology (ICT), Material Physics, Material Physics, MF.
    Ahmadi, Sareh
    KTH, School of Information and Communication Technology (ICT), Material Physics, Material Physics, MF.
    Boschloo, Gerrit
    Göthelid, Mats
    KTH, School of Information and Communication Technology (ICT), Material Physics, Material Physics, MF.
    Hagfeldt, Anders
    Light-induced rearrangements of chemisorbed dyes on anatase(101)2012In: Physical Chemistry, Chemical Physics - PCCP, ISSN 1463-9076, E-ISSN 1463-9084, Vol. 14, no 30, p. 10780-10788Article in journal (Refereed)
    Abstract [en]

    Photoinduced molecular rearrangements are important in daily events essential for life such as visual perception and photo-protection of light harvesting complexes in plants. In this study we demonstrate that similar photoarrangements appear in an analogous technological application where the device performance is controlled by chromophores in sensitized anatase TiO2, one of the main components for light-harvesting in dye-sensitized solar cells (DSC). STM reveals that illumination leads to distortions of organic dyes containing conjugated backbones and of cis-bis(isothiocyanate)-bis-(2,2'-bipyridyl-4,4'-dicarboxylate)ruthenium(II)-bis(tetrabutylammonium), known as N719. The dyes were adsorbed in a closed-packed mode on an anatase(101) single crystal surface and imaged in the dark and under white light illumination in an ultra-high vacuum (UHV). STM images of N719 clearly suggest rearrangements caused by rotation of the dye. Conversely, organic dyes rearrange by photoisomerization depending on the number of double bonds, their position in the molecular structure and on the ligand modifications.

  • 21.
    Zuleta, Marcelo
    et al.
    KTH, School of Information and Communication Technology (ICT).
    Yu, Shun
    KTH, School of Information and Communication Technology (ICT), Material Physics.
    Ahmadi, Sareh
    KTH, School of Information and Communication Technology (ICT), Material Physics.
    Boschloo, Gerrit
    Göthelid, Mats
    KTH, School of Information and Communication Technology (ICT), Material Physics.
    Hagfeldt, Anders
    Monitoring N719 Dye Configurations on (1 x n)-Reconstructed Anatase (100) by Means of STM: Reversible Configurational Changes upon Illumination2010In: Langmuir, ISSN 0743-7463, E-ISSN 1520-5827, Vol. 26, no 16, p. 13236-13244Article in journal (Refereed)
    Abstract [en]

    We report experimental results concerning the STM imaging of cis-bis (isothiocyanate)-bis-(2,2'-bipyridyl-4,4'dicarboxylate)ruthenium(II)bis( tetrabutylammonium) dye (known as N719) adsorbed on a single crystal of anatase TiO2(100). The cleaning pretreatment, by sputtering and annealing, of TiO2(100) yields a reproducible (1 x n) surface reconstruction. Previous to dye deposition, TiO2 was covered with one monolayer of 4-tert-butylpyridine (4-TBP) in ultrahigh vacuum (UHV) in order to protect the surface against air contamination. N719 was subsequently deposited by dipping the crystal into the dye solution. 4-TBP was removed partially in the solution and totally by heating the sample to around 285-300 degrees C in UHV. The images of the deposited 4-TBP on TiO2(100) revealed a complete surface coverage showing three modes of adsorption on TiO2. The relatively uncomplicated desorption of 4-TBP enables the accommodation and chemisorption of most N719 molecules directly onto the TiO2 surface. The STM imaging of N719 was affected, in a reversible way, by illumination, because the quality of the image changed after a few hours in the dark or under illumination conditions. The results presented herein are discussed in terms of changes in molecular configurations and in open circuit potentials.

1 - 21 of 21
CiteExportLink to result list
Permanent link
Cite
Citation style
  • apa
  • harvard1
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf