Konrad Thürmer
Current Organizations / Institutes
The organizations/institutes from the scholar's latest article
Previous Organizations / Institutes
The organizations / institutes from the scholar's other articles in the past ten years
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Research Interests
Konrad Thürmer has a total of 118 co-authors. Here are the top co-authors by number of shared publications:
Shu Nie
9 shared publicationsNorman C. Bartelt
Sandia National Laboratories, Livermore, California 94550, USA
8 shared publications- Kevin F. McCarty
Sandia National Laboratories, Livermore, California 94550, United States
6 shared publications N. C. Bartelt
Sandia National Laboratories 2 , Livermore, Califonia 94550, USA
6 shared publications- Norman Charles Bartelt
Sandia National Laboratories California
5 shared publications Ellen D. Williams
4 shared publications
Latest Publications
- 3 April 2023
- Published by American Chemical Society (ACS) in Nano Letters
- Vol. 23 (7) , 2792-2799
Engineering of Nanoscale Heterogeneous Transition Metal Dichalcogenide–Au Interfaces
Engineering the transition metal dichalcogenide (TMD)-metal interface is critical for the development of two-dimensional semiconductor devices. By directly probing the electronic structures of WS2-Au and WSe2-Au interfaces with high spatial resolution, we delineate nanoscale heterogeneities in the composite systems that give rise to local Schottky barrier height modulations. Photoelectron spectroscopy reveals large variations (>100 meV) in TMD work function and binding energies for the occupied electronic states. Characterization of the composite systems with electron backscatter diffraction and scanning tunneling microscopy leads us to attribute these heterogeneities to differing crystallite orientations in the Au contact, suggesting an inherent role of the metal microstructure in contact formation. We then leverage our understanding to develop straightforward Au processing techniques to form TMD-Au interfaces with reduced heterogeneity. Our findings illustrate the sensitivity of TMDs' electronic properties to metal contact microstructure and the viability of tuning the interface through contact engineering.
- 3 April 2023
- Published by American Chemical Society (ACS) in Nano Letters
- Vol. 23 (7) , 2792-2799
Engineering of Nanoscale Heterogeneous Transition Metal Dichalcogenide–Au Interfaces
Engineering the transition metal dichalcogenide (TMD)-metal interface is critical for the development of two-dimensional semiconductor devices. By directly probing the electronic structures of WS2-Au and WSe2-Au interfaces with high spatial resolution, we delineate nanoscale heterogeneities in the composite systems that give rise to local Schottky barrier height modulations. Photoelectron spectroscopy reveals large variations (>100 meV) in TMD work function and binding energies for the occupied electronic states. Characterization of the composite systems with electron backscatter diffraction and scanning tunneling microscopy leads us to attribute these heterogeneities to differing crystallite orientations in the Au contact, suggesting an inherent role of the metal microstructure in contact formation. We then leverage our understanding to develop straightforward Au processing techniques to form TMD-Au interfaces with reduced heterogeneity. Our findings illustrate the sensitivity of TMDs' electronic properties to metal contact microstructure and the viability of tuning the interface through contact engineering.
- 27 January 2022
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 156 (4) , 044707
The role of H–H interactions and impurities on the structure and energetics of H/Pd(111)
Understanding hydrogen incorporation into palladium requires detailed knowledge of surface and subsurface structure and atomic interactions as surface hydrogen is being embedded. Using density functional theory (DFT), we examine the energies of hydrogen layers of varying coverage adsorbed on Pd(111). We find that H–H and H–Pd interactions promote the formation of the well-known phases but also favor an unreported (3 × 3) phase at high H coverages for which we present experimental evidence. We relate the stability of isolated H vacancies of the (3 × 3) phase to the need of H2 molecules to access bare Pd before they can dissociate. Following higher hydrogen dosage, we observe initial steps of hydride formation, starting with small clusters of subsurface hydrogen. The interaction between H and Pd is complicated by the persistent presence of carbon at the surface. X-ray photoelectron spectroscopy experiments show that trace amounts of carbon, emerging from the Pd bulk despite many surface cleaning cycles, become mobile enough to repopulate the C-depleted surface at temperatures above 200 K. When exposed to hydrogen, these surface carbon atoms react to form benzene, as evidenced by scanning tunneling microscopy observations interpreted with DFT.- 27 January 2022
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 156 (4) , 044707
The role of H–H interactions and impurities on the structure and energetics of H/Pd(111)
Understanding hydrogen incorporation into palladium requires detailed knowledge of surface and subsurface structure and atomic interactions as surface hydrogen is being embedded. Using density functional theory (DFT), we examine the energies of hydrogen layers of varying coverage adsorbed on Pd(111). We find that H–H and H–Pd interactions promote the formation of the well-known phases but also favor an unreported (3 × 3) phase at high H coverages for which we present experimental evidence. We relate the stability of isolated H vacancies of the (3 × 3) phase to the need of H2 molecules to access bare Pd before they can dissociate. Following higher hydrogen dosage, we observe initial steps of hydride formation, starting with small clusters of subsurface hydrogen. The interaction between H and Pd is complicated by the persistent presence of carbon at the surface. X-ray photoelectron spectroscopy experiments show that trace amounts of carbon, emerging from the Pd bulk despite many surface cleaning cycles, become mobile enough to repopulate the C-depleted surface at temperatures above 200 K. When exposed to hydrogen, these surface carbon atoms react to form benzene, as evidenced by scanning tunneling microscopy observations interpreted with DFT.- 28 October 2021
- Published by American Physical Society (APS) in Physical Review B
- Vol. 104 (16) , 165425
Structure and energetics of the elbows in the Au(111) herringbone reconstruction
We study the structure of the threading edge dislocations, or “elbows,” which are an essential component of the well-known herringbone reconstruction of the (111) surface of Au. Previous work had shown that these dislocations can be stabilized by long-range elastic relaxations into the bulk. However, the validity of the harmonic spring model that had been used to estimate the energies of the dislocations is uncertain. To enable a more refined model of the dislocation energetics, we have imaged the atomic structure of these dislocations using scanning tunneling microscopy. We find that the harmonic spring model does not adequately reproduce the observed structure. We are able to reproduce the structure, however, with a two-dimensional Frenkel-Kontorova (FK) model that uses a pairwise Morse potential to describe the interactions between the top layer Au atoms on a rigid substrate. The parameters of the potential were obtained by fitting the energy of uniaxially compressed phases, or “stripes”, computed with density functional theory, as a function of surface Au density. Within this model, the formation of the threading dislocations remains unfavorable. However, the large forces on the substrate atoms near the threading-dislocation cores, render the assumption of a completely rigid substrate questionable. Indeed, if the FK parameters are modified to account for the relaxation of just one more atomic layer, threading dislocations can, in principle, become favorable, even without bulk elastic relaxations. Additional evidence for a small elbow energy is that our computed change in the Au(111) surface stress tensor caused by the reconstruction is considerably smaller than previous estimates.- 28 October 2021
- Published by American Physical Society (APS) in Physical Review B
- Vol. 104 (16) , 165425
Structure and energetics of the elbows in the Au(111) herringbone reconstruction
We study the structure of the threading edge dislocations, or “elbows,” which are an essential component of the well-known herringbone reconstruction of the (111) surface of Au. Previous work had shown that these dislocations can be stabilized by long-range elastic relaxations into the bulk. However, the validity of the harmonic spring model that had been used to estimate the energies of the dislocations is uncertain. To enable a more refined model of the dislocation energetics, we have imaged the atomic structure of these dislocations using scanning tunneling microscopy. We find that the harmonic spring model does not adequately reproduce the observed structure. We are able to reproduce the structure, however, with a two-dimensional Frenkel-Kontorova (FK) model that uses a pairwise Morse potential to describe the interactions between the top layer Au atoms on a rigid substrate. The parameters of the potential were obtained by fitting the energy of uniaxially compressed phases, or “stripes”, computed with density functional theory, as a function of surface Au density. Within this model, the formation of the threading dislocations remains unfavorable. However, the large forces on the substrate atoms near the threading-dislocation cores, render the assumption of a completely rigid substrate questionable. Indeed, if the FK parameters are modified to account for the relaxation of just one more atomic layer, threading dislocations can, in principle, become favorable, even without bulk elastic relaxations. Additional evidence for a small elbow energy is that our computed change in the Au(111) surface stress tensor caused by the reconstruction is considerably smaller than previous estimates.- Open Access
- 1 September 2021
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 155 (9) , 094701
How oxygen passivates polycrystalline nickel surfaces
The passivation of polycrystalline nickel surfaces against hydrogen uptake by oxygen is investigated experimentally with low energy ion scattering (LEIS), direct recoil spectroscopy (DRS), and thermal desorption spectroscopy (TDS). These techniques are highly sensitive to surface hydrogen, allowing the change in hydrogen adsorption in response to varying amounts of oxygen exposure to be measured. The chemical composition of a nickel surface during a mixed oxygen and hydrogen exposure was characterized with LEIS and DRS, while the uptake and activation energies of hydrogen on a nickel surface with preadsorbed oxygen were quantified with TDS. By and large, these measurements of how the oxygen and hydrogen surface coverage varied in response to oxygen exposure were found to be consistent with predictions of a simple site-blocking model. This finding suggests that, despite the complexities that arise due to polycrystallinity, the oxygen-induced passivation of a polycrystalline nickel surface against hydrogen uptake can be approximated by a simple site-blocking model.
- 1 September 2021
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 155 (9) , 094701
Open AccessHow oxygen passivates polycrystalline nickel surfaces
The passivation of polycrystalline nickel surfaces against hydrogen uptake by oxygen is investigated experimentally with low energy ion scattering (LEIS), direct recoil spectroscopy (DRS), and thermal desorption spectroscopy (TDS). These techniques are highly sensitive to surface hydrogen, allowing the change in hydrogen adsorption in response to varying amounts of oxygen exposure to be measured. The chemical composition of a nickel surface during a mixed oxygen and hydrogen exposure was characterized with LEIS and DRS, while the uptake and activation energies of hydrogen on a nickel surface with preadsorbed oxygen were quantified with TDS. By and large, these measurements of how the oxygen and hydrogen surface coverage varied in response to oxygen exposure were found to be consistent with predictions of a simple site-blocking model. This finding suggests that, despite the complexities that arise due to polycrystallinity, the oxygen-induced passivation of a polycrystalline nickel surface against hydrogen uptake can be approximated by a simple site-blocking model.
- Open Access
- 7 May 2020
- Published by Copernicus GmbH in Atmospheric Measurement Techniques
- Vol. 13 (5) , 2209-2218
Mapping ice formation to mineral-surface topography using a micro mixing chamber with video and atomic-force microscopy
We developed a method for examining ice formation on solid substrates exposed to cloud-like atmospheres. Our experimental approach couples video-rate optical microscopy of ice formation with high-resolution atomic-force microscopy (AFM) of the initial mineral surface. We demonstrate how colocating stitched AFM images with video microscopy can be used to relate the likelihood of ice formation to nanoscale properties of a mineral substrate, e.g., the abundance of surface steps of a certain height. We also discuss the potential of this setup for future iterative investigations of the properties of ice nucleation sites on materials.
- 7 May 2020
- Published by Copernicus GmbH in Atmospheric Measurement Techniques
- Vol. 13 (5) , 2209-2218
Open AccessMapping ice formation to mineral-surface topography using a micro mixing chamber with video and atomic-force microscopy
We developed a method for examining ice formation on solid substrates exposed to cloud-like atmospheres. Our experimental approach couples video-rate optical microscopy of ice formation with high-resolution atomic-force microscopy (AFM) of the initial mineral surface. We demonstrate how colocating stitched AFM images with video microscopy can be used to relate the likelihood of ice formation to nanoscale properties of a mineral substrate, e.g., the abundance of surface steps of a certain height. We also discuss the potential of this setup for future iterative investigations of the properties of ice nucleation sites on materials.
- 22 October 2019
- Published by Royal Society of Chemistry (RSC) in Nanoscale
- Vol. 11 (44) , 21147-21154
How nanoscale surface steps promote ice growth on feldspar: microscopy observation of morphology-enhanced condensation and freezing
Video microscopy and AFM are used to relate surface topography to a mineral's ability to promote ice growth. On feldspar, abundant as atmospheric dust, basic surface steps can facilitate condensation and freezing when air becomes saturated.
- 22 October 2019
- Published by Royal Society of Chemistry (RSC) in Nanoscale
- Vol. 11 (44) , 21147-21154
How nanoscale surface steps promote ice growth on feldspar: microscopy observation of morphology-enhanced condensation and freezing
Video microscopy and AFM are used to relate surface topography to a mineral's ability to promote ice growth. On feldspar, abundant as atmospheric dust, basic surface steps can facilitate condensation and freezing when air becomes saturated.
- Open Access
- 24 September 2019
- Published by Copernicus GmbH in EGUsphere
- Vol. 2019, 1-12
Mapping ice formation to mineral-surface topography using a micro mixing chamber with video and atomic-force microscopy
We developed a method for examining ice formation on solid materials under cloud-like conditions. Our experimental approach couples video-rate optical microscopy of ice formation with high-resolution atomic force microscopy (AFM) of the initial mineral surface. We demonstrate how colocating stitched AFM images with video microscopy can be used to relate the likelihood of ice formation to nanoscale properties of a mineral substrate, e.g., the abundance of surface steps of a certain height. We also discuss the potential of this setup for future iterative investigations of the properties of ice nucleation sites on materials.
- 24 September 2019
- Published by Copernicus GmbH in EGUsphere
- Vol. 2019, 1-12
Open AccessMapping ice formation to mineral-surface topography using a micro mixing chamber with video and atomic-force microscopy
We developed a method for examining ice formation on solid materials under cloud-like conditions. Our experimental approach couples video-rate optical microscopy of ice formation with high-resolution atomic force microscopy (AFM) of the initial mineral surface. We demonstrate how colocating stitched AFM images with video microscopy can be used to relate the likelihood of ice formation to nanoscale properties of a mineral substrate, e.g., the abundance of surface steps of a certain height. We also discuss the potential of this setup for future iterative investigations of the properties of ice nucleation sites on materials.
- 24 October 2018
- Published by American Chemical Society (ACS) in ACS Applied Materials & Interfaces
- Vol. 10 (45) , 39400-39410
Surface Morphology and Electrical Properties of Cu3BTC2 Thin Films Before and After Reaction with TCNQ
HKUST-1 or Cu3BTC2 (BTC = 1,3,5-benzenetricarboxylate) is a prototypical metal-organic framework (MOF) that holds a privileged position among MOFs for device applications, as it can be deposited as thin films on various substrates and surfaces. Recently, new potential applications in electronics have emerged for this material when HKUST-1 was demonstrated to become electrically conductive upon infiltration with 7,7,8,8-tetracyanoquinodimethane (TCNQ). However, the factors that control the morphology and reactivity of the thin films are unknown. Here, we present a study of the thin film growth process on ITO and amorphous Si prior to infiltration. From the unusual bimodal, non-log normal, distribution of crystal domain sizes we conclude that nucleation of new layers of Cu3BTC2 is greatly enhanced by surface defects and thus difficult to control. We then show that these films can react with methanolic TCNQ solutions to form dense films of the coordination polymer Cu(TCNQ). This chemical conversion is accompanied by dramatic changes in surface morphology, from a surface dominated by truncated octahedra to randomly oriented thin platelets. The change in morphology suggests that the chemical reaction occurs in the liquid phase and is independent of the starting surface morphology. The chemical transformation is accompanied by ten orders of magnitude change in electrical conductivity, from < 10-11 S cm-1 for the parent Cu3BTC2 material to 10-1 S cm-1 for the resulting Cu(TCNQ) film. The conversion of Cu3BTC2 films, which can be grown and patterned on a variety of (nonplanar) substrates, to Cu(TCNQ) opens the door for the facile fabrication of more complex electronic devices.
- 24 October 2018
- Published by American Chemical Society (ACS) in ACS Applied Materials & Interfaces
- Vol. 10 (45) , 39400-39410
Surface Morphology and Electrical Properties of Cu3BTC2 Thin Films Before and After Reaction with TCNQ
HKUST-1 or Cu3BTC2 (BTC = 1,3,5-benzenetricarboxylate) is a prototypical metal-organic framework (MOF) that holds a privileged position among MOFs for device applications, as it can be deposited as thin films on various substrates and surfaces. Recently, new potential applications in electronics have emerged for this material when HKUST-1 was demonstrated to become electrically conductive upon infiltration with 7,7,8,8-tetracyanoquinodimethane (TCNQ). However, the factors that control the morphology and reactivity of the thin films are unknown. Here, we present a study of the thin film growth process on ITO and amorphous Si prior to infiltration. From the unusual bimodal, non-log normal, distribution of crystal domain sizes we conclude that nucleation of new layers of Cu3BTC2 is greatly enhanced by surface defects and thus difficult to control. We then show that these films can react with methanolic TCNQ solutions to form dense films of the coordination polymer Cu(TCNQ). This chemical conversion is accompanied by dramatic changes in surface morphology, from a surface dominated by truncated octahedra to randomly oriented thin platelets. The change in morphology suggests that the chemical reaction occurs in the liquid phase and is independent of the starting surface morphology. The chemical transformation is accompanied by ten orders of magnitude change in electrical conductivity, from < 10-11 S cm-1 for the parent Cu3BTC2 material to 10-1 S cm-1 for the resulting Cu(TCNQ) film. The conversion of Cu3BTC2 films, which can be grown and patterned on a variety of (nonplanar) substrates, to Cu(TCNQ) opens the door for the facile fabrication of more complex electronic devices.