@article{MaassUtechtStremlauetal.2017,
  author    = {Maass, Friedrich and Utecht, Manuel Martin and Stremlau, Stephan and Gille, Marie and Schwarz, Jutta and Hecht, Stefan and Klamroth, Tillmann and Tegeder, Petra},
  title     = {Electronic structure changes during the on-surface synthesis of nitrogen-doped chevron-shaped graphene nanoribbons},
  series = {Physical review : B, Condensed matter and materials physics},
  volume    = {96},
  journal   = {Physical review : B, Condensed matter and materials physics},
  publisher = {American Physical Society},
  address   = {College Park},
  issn      = {2469-9950},
  doi       = {10.1103/PhysRevB.96.045434},
  pages     = {7},
  year      = {2017},
  abstract  = {Utilizing suitable precursor molecules, a thermally activated and surface-assisted synthesis results in the formation of defect-free graphene nanoribbons (GNRs), which exhibit electronic properties that are not present in extended graphene. Most importantly, they have a band gap in the order of a few electron volts, depending on the nanoribbon width. In this study, we investigate the electronic structure changes during the formation of GNRs, nitrogen-doped (singly and doubly N-doped) as well as non-N-doped chevron-shaped CGNRs on Au(111). Thus we determine the optical gaps of the precursor molecules, the intermediate nonaromatic polymers, and finally the aromatic GNRs, using high-resolution electron energy loss spectroscopy and density functional theory calculations. As expected, we find no influence of N-doping on the size of the optical gaps. The gap of the precursor molecules is around 4.5 eV. Polymerization leads to a reduction of the gap to a value of 3.2 eV due to elongation and thus enhanced delocalization. The CGNRs exhibit a band gap of 2.8 eV, thus the gap is further reduced in the nanoribbons, since they exhibit an extended delocalized pi-electron system.},
  language  = {en}
}
@article{BronnerUtechtHaaseetal.2014,
  author    = {Bronner, Christopher and Utecht, Manuel Martin and Haase, Anton and Saalfrank, Peter and Klamroth, Tillmann and Tegeder, Petra},
  title     = {Electronic structure changes during the surface-assisted formation of a graphene nanoribbon},
  series = {The journal of chemical physics : bridges a gap between journals of physics and journals of chemistr},
  volume    = {140},
  journal   = {The journal of chemical physics : bridges a gap between journals of physics and journals of chemistr},
  number    = {2},
  publisher = {American Institute of Physics},
  address   = {Melville},
  issn      = {0021-9606},
  doi       = {10.1063/1.4858855},
  pages     = {7},
  year      = {2014},
  abstract  = {High conductivity and a tunability of the band gap make quasi-one-dimensional graphene nanoribbons (GNRs) highly interesting materials for the use in field effect transistors. Especially bottom-up fabricated GNRs possess well-defined edges which is important for the electronic structure and accordingly the band gap. In this study we investigate the formation of a sub-nanometer wide armchair GNR generated on a Au(111) surface. The on-surface synthesis is thermally activated and involves an intermediate non-aromatic polymer in which the molecular precursor forms polyanthrylene chains. Employing angle-resolved two-photon photoemission in combination with density functional theory calculations we find that the polymer exhibits two dispersing states which we attribute to the valence and the conduction band, respectively. While the band gap of the non-aromatic polymer obtained in this way is relatively large, namely 5.25 +/- 0.06 eV, the gap of the corresponding aromatic GNR is strongly reduced which we attribute to the different degree of electron delocalization in the two systems.},
  language  = {en}
}
@misc{SchulzeUtechtMoldtetal.2015,
  author    = {Schulze, Michael and Utecht, Manuel Martin and Moldt, Thomas and Przyrembel, Daniel and Gahl, Cornelius and Weinelt, Martin and Saalfrank, Peter and Tegeder, Petra},
  title     = {Nonlinear optical response of photochromic azobenzene-functionalized self-assembled monolayers},
  url       = {http://nbn-resolving.de/urn:nbn:de:kobv:517-opus4-81198},
  year      = {2015},
  abstract  = {The combination of photochromic and nonlinear optical (NLO) properties of azobenzene-functionalized self-assembled monolayers (SAMs) constitutes an intriguing step towards novel photonic and optoelectronic devices. By utilizing the second-order NLO process of second harmonic generation (SHG), supported by density-functional theory and correlated wave function method calculations, we demonstrate that the photochromic interface provides the necessary prerequisites en route towards possible future technical applications: we find a high NLO contrast on the order of 16\% between the switching states. These are furthermore accessible reversibly and with high efficiencies in terms of cross sections on the order of 10-18 cm2 for both photoisomerization reactions, i.e., drivable by means of low-power LED light sources. Finally, both photostationary states (PSSs) are thermally stable at ambient conditions.},
  language  = {en}
}
@article{SchulzeUtechtMoldtetal.2015,
  author    = {Schulze, Michael and Utecht, Manuel Martin and Moldt, Thomas and Przyrembel, Daniel and Gahl, Cornelius and Weinelt, Martin and Saalfrank, Peter and Tegeder, Petra},
  title     = {Nonlinear optical response of photochromic azobenzene-functionalized self-assembled monolayers},
  series = {Physical chemistry, chemical physics : a journal of European Chemical Societies},
  volume    = {17},
  journal   = {Physical chemistry, chemical physics : a journal of European Chemical Societies},
  number    = {27},
  publisher = {Royal Society of Chemistry},
  address   = {Cambridge},
  issn      = {1463-9076},
  doi       = {10.1039/c5cp03093e},
  pages     = {18079 -- 18086},
  year      = {2015},
  abstract  = {The combination of photochromic and nonlinear optical (NLO) properties of azobenzene-functionalized self-assembled monolayers (SAMs) constitutes an intriguing step towards novel photonic and optoelectronic devices. By utilizing the second-order NLO process of second harmonic generation (SHG), supported by density-functional theory and correlated wave function method calculations, we demonstrate that the photochromic interface provides the necessary prerequisites en route towards possible future technical applications: we find a high NLO contrast on the order of 16\% between the switching states. These are furthermore accessible reversibly and with high efficiencies in terms of cross sections on the order of 10(-18) cm(2) for both photoisomerization reactions, i.e., drivable by means of low-power LED light sources. Finally, both photostationary states (PSSs) are thermally stable at ambient conditions.},
  language  = {en}
}
@article{SchulzeUtechtMoldtetal.2015,
  author    = {Schulze, Michael and Utecht, Manuel Martin and Moldt, Thomas and Przyrembel, Daniel and Gahl, Cornelius and Weinelt, Martin and Saalfrank, Peter and Tegeder, Petra},
  title     = {Nonlinear optical response of photochromic azobenzene-functionalized self-assembled monolayers},
  series = {Physical chemistry, chemical physics : PCCP ; a journal of European Chemical Societies},
  volume    = {27},
  journal   = {Physical chemistry, chemical physics : PCCP ; a journal of European Chemical Societies},
  number    = {17},
  publisher = {Royal Society of Chemistry},
  address   = {Cambridge},
  issn      = {1463-9076},
  doi       = {10.1039/c5cp03093e},
  pages     = {18079 -- 18086},
  year      = {2015},
  abstract  = {The combination of photochromic and nonlinear optical (NLO) properties of azobenzene-functionalized self-assembled monolayers (SAMs) constitutes an intriguing step towards novel photonic and optoelectronic devices. By utilizing the second-order NLO process of second harmonic generation (SHG), supported by density-functional theory and correlated wave function method calculations, we demonstrate that the photochromic interface provides the necessary prerequisites en route towards possible future technical applications: we find a high NLO contrast on the order of 16\% between the switching states. These are furthermore accessible reversibly and with high efficiencies in terms of cross sections on the order of 10-18 cm2 for both photoisomerization reactions, i.e., drivable by means of low-power LED light sources. Finally, both photostationary states (PSSs) are thermally stable at ambient conditions.},
  language  = {en}
}
@article{SchmidtHagenBreteetal.2010,
  author    = {Schmidt, Roland and Hagen, Sebastian and Brete, Daniel and Carley, Robert and Gahl, Cornelius and Dokic, Jadranka and Saalfrank, Peter and Hecht, Stefan and Tegeder, Petra and Weinelt, Martin},
  title     = {On the electronic and geometrical structure of the trans- and cis-isomer of tetra-tert-butyl-azobenzene on Au(111)},
  issn      = {1463-9076},
  doi       = {10.1039/B924409c},
  year      = {2010},
  abstract  = {Near edge X-ray absorption. ne structure and X-ray photoelectron spectroscopy have been employed to follow the reversible trans to cis isomerization of tetra-tert-butyl-azobenzene (TBA) adsorbed on Au(111). For one monolayer the molecules adopt an adsorption geometry characteristic of the trans-TBA isomer. The azo-bridge (N = N) is aligned nearly parallel to the surface and the phenyl rings exhibit a planar orientation with a small tilt angle <= 4 degrees with respect to the surface normal. Illumination of the molecular layer at 455 nm triggers the trans to cis isomerization which is associated with a pronounced change of the geometrical and electronic structure. The N1s to pi* transition of the central azo-bridge shifts by 0.45 +/- 0.05 eV to higher photon energy and the transition dipole moment (TDM) is tilted by 59 +/- 5 degrees with respect to the surface normal. The pi-system of one phenyl ring is tilted by about 30 degrees with respect to the surface normal, while the second ring plane is oriented nearly perpendicular to the surface. This reorientation is supported by a shift and broadening of the C-H resonances associated with the tert-butyl legs of the molecule. These findings support a configuration of the photo-switched TBA molecule on Au(111) which is comparable to the cis-isomer of the free molecule. In the photo-stationary state 53 +/- 5\% of the TBA molecules are switched to the cis configuration. Thermal activation induces the back reaction to trans-TBA.},
  language  = {en}
}
@article{SchulzeUtechtHebertetal.2015,
  author    = {Schulze, Michael and Utecht, Manuel Martin and Hebert, Andreas and R{\"u}ck-Braun, Karola and Saalfrank, Peter and Tegeder, Petra},
  title     = {Reversible Photoswitching of the Interfacial Nonlinear Optical Response},
  series = {The journal of physical chemistry letters},
  volume    = {6},
  journal   = {The journal of physical chemistry letters},
  number    = {3},
  publisher = {American Chemical Society},
  address   = {Washington},
  issn      = {1948-7185},
  doi       = {10.1021/jz502477m},
  pages     = {505 -- 509},
  year      = {2015},
  abstract  = {Incorporating photochromic molecules into organic/inorganic hybrid materials may lead to photoresponsive systems. In such systems, the second-order nonlinear properties can be controlled via external stimulation with light at an appropriate wavelength. By creating photochromic molecular switches containing self-assembled monolayers on Si(111), we can demonstrate efficient reversible switching, which is accompanied by a pronounced modulation of the nonlinear optical (NLO) response of the system. The concept of utilizing functionalized photoswitchable Si surfaces could be a way for the generation of two-dimensional NLO switching materials, which are promising for applications in photonic and optoelectronic devices.},
  language  = {en}
}
@article{HaenselBartaRietzeetal.2018,
  author    = {H{\"a}nsel, Marc and Barta, Christoph and Rietze, Clemens and Utecht, Manuel Martin and Rueck-Braun, Karola and Saalfrank, Peter and Tegeder, Petra},
  title     = {Two-Dimensional Nonlinear Optical Switching Materials},
  series = {The journal of physical chemistry : C, Nanomaterials and interfaces},
  volume    = {122},
  journal   = {The journal of physical chemistry : C, Nanomaterials and interfaces},
  number    = {44},
  publisher = {American Chemical Society},
  address   = {Washington},
  issn      = {1932-7447},
  doi       = {10.1021/acs.jpcc.8b08212},
  pages     = {25555 -- 25564},
  year      = {2018},
  abstract  = {Combining photochromism and nonlinear optical (NLO) properties of molecular switches-functionalized self-assembled monolayers (SAMs) represents a promising concept toward novel photonic and optoelectronic devices. Using second harmonic generation, density functional theory, and correlated wave function methods, we studied the switching abilities as well as the NLO contrasts between different molecular states of various fulgimide-containing SAMs on Si(111). Controlled variations of the linker systems as well as of the fulgimides enabled us to demonstrate very efficient reversible photoinduced ring-opening/closure reactions between the open and closed forms of the fulgimides. Thus, effective cross sections on the order of 10(-18) cm(-2) are observed. Moreover, the reversible switching is accompanied by pronounced NLO contrasts up to 32\%. Further molecular engineering of the photochromic switches and the linker systems may even increase the NLO contrast upon switching.},
  language  = {en}
}