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The merging mechanisms of poly(3-hexylthiophene) domains revealed through scanning tunneling microscopy and molecular dynamics simulations
摘要： Herein, we in situ track the merging processes of poly(3-hexylthiophene) (P3HT) domains physisorbed onto graphite while keeping the domain structures clearly resolved through scanning tunneling microscopy (STM). The domain shape-fixed, amoeba/worm-like and bridge-mediated merging mechanisms are revealed. In the domain shape-fixed diffusion, the moving domains obey the principle of the non-continuous random walks. Both diffusive and ballistic-like dynamics are disclosed. Additionally, the asymmetrical domains may show anisotropic movements. In the amoeba-like style, the pseudopodia are formed and changed stochastically while in the worm-like style two permanent parts (head and body) of the domains are formed prior movement and kept fixed in the motions. Finally, the integration of two domains is called a bridge-mediated one, if a small domain is bound to a bigger one directly through a dynamic bridge. The molecular dynamics simulations support the experimental findings of P3HT domain movements and rotations on the graphite surface.
关键词： Surface diffusion,Poly(3-hexylthiophene),Scanning tunneling microscopy
更新于2025-09-19 17:13:59
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Interfacial Energetic Level Mapping and Nano-Ordering of Small Molecule/Fullerene Organic Solar Cells by Scanning Tunneling Microscopy and Spectroscopy
摘要： Using scanning tunneling microscopy (STM) and spectroscopy (STS) at the liquid/solid interface, morphology evolution process and energetic level alignment of very thin solid films (thickness: <700 pm), of the low molecular weight molecule DRCN5T and DRCN5T:[70]PCBM blend are analyzed after applying thermal annealing at different temperatures. These films exhibit a worm-like pattern without thermal annealing (amorphous shape); however, after applying thermal annealing at 120 °C, the small molecule film domains crystallize verified by X-ray diffraction: structural geometry becomes a well-defined organized array. By using STS, the energy band diagrams of the semiconductor bulk heterojunction (blended film) at the donor-acceptor interface are determined; morphology and energy characteristics can be correlated with the organic solar cells (OSC) performance. When combining thermal treatment and solvent vapor annealing processes as described in previous literature by using other techniques, OSC devices based on DRCN5T show a very acceptable power conversion efficiency of 9.0%.
关键词： solvent vapor annealing,DRCN5T,scanning tunneling spectroscopy,organic solar cells,scanning tunneling microscopy,thermal annealing
更新于2025-09-16 10:30:52
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Self-assembled Ag(111) nanostructures induced by Fermi surface nesting
摘要： Scanning tunneling microscopy measurements on Ag(111)/MoS2 reveal atomically ?at preferred, or “magic,” heights occurring at 6, 10, and 14 atomic layers. These results are consistent with Ag growth on a variety of semiconducting substrates and correlate with electronic energy savings in electronic structure calculations of freestanding Ag(111) ?lms. Thus, under certain conditions, Ag will spontaneously form quantized structures independent of the substrate. To explain this, we have found Fermi surface nesting vectors in the bulk Ag band structure which account for these results and the fact Ag that is gapped along the surface normal. This model extends to a range of metallic systems which exhibit electronic con?nement, epitaxial growth, and minimal strain. As with Au/MoS2, the Ag/MoS2 system exhibits this behavior at unusually high temperatures so that these principles might be used for control over device features at the nanometer scale under standard fabrication conditions.
关键词： quantum size effects,MoS2,Fermi surface nesting,Ag(111),scanning tunneling microscopy
更新于2025-09-16 10:30:52
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Elongated Nanodomains and Molecular Intermixing Induced Doping in Organic Photovoltaic Active Layers with Electric Field Treatment
摘要： The effects of the electric-field-assisted annealing on the bulk heterojunction nano-morphology in the P3HT/PCBM active layer of the organic photovoltaic cells (OPVCs) are presented here. It was widely accepted that the electric-field-assisted annealing will facilitate the P3HT, the polar polymer, to be better crystalline to enhance the charge mobility, hence the improvement of the OPVC performance. The influences on the nano-morphology of the electron donor and accepter domains are not well understood. Here, using the cross-sectional scanning tunneling microscopy and spectroscopy (XSTM/S), the electric-field-assisted annealing treatment is found to influence the molecular domains to be elongated along the direction of the external electric field. The elongation of the molecular domains is believed to facilitate the domain percolation, which causes higher charge mobility, hence the higher short-circuit current density (Jsc). On the other hand, it was also observed that the electronic properties of the P3HT-rich and PCBM-rich domains in the electric-field-assisted annealed samples showed smaller energy band gaps and smaller molecular orbital offset between the two domains, which is believed to decrease the open circuit voltage (Voc) and negatively impact the OPVC performance. Based on the X-ray diffraction (XRD) and small angle X-ray scattering (SAXS) results, the altered electronic properties are argued to be due to the molecular intermixing induced doping effects. These results point out competing factors affecting the OPVC performance with the electric-field-assisted annealing treatment.
关键词： Bulk heterojunction,Cross-sectional scanning tunneling microscopy,Organic Solar Cells,X-ray Diffraction,Small Angle X-ray Scattering,Nanomorphology
更新于2025-09-12 10:27:22
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Supramolecular structures of terbium( <scp>iii</scp> ) porphyrin double-decker complexes on a single-walled carbon nanotube surface
摘要： This work mainly reports the observation of novel supramolecular structures of TbIII-5,15-bisdodecylporphyrin (BDP, C12P) double-decker complexes on the surfaces of single-walled carbon nanotubes (SWNTs) performed by scanning tunneling microscopy under an ultra-high vacuum and low temperature, atomic force microscopy, scanning electron microscopy coupled with energy dispersive spectroscopy, and ultraviolet-visible spectroscopy. The molecules formed a well-ordered self-assembled helix-shaped array with regular periodicity on the tube surface. Additionally, some magnetic properties of the BDP-molecule as well as the resulting BDP-SWNT composites were investigated by superconducting quantum interference measurements. The molecule exhibits single-molecule magnetic (SMM) properties and the composite's magnetization increases almost linearly with decreasing temperature which is possibly due to the coupling between porphyrin molecules and SWNTs. Consequently, this may enable the development of more advanced spintronic devices based on porphyrin-nanocarbon composites.
关键词： Scanning tunneling microscopy,Magnetic properties,Supramolecular structures,Single-walled carbon nanotube,Atomic force microscopy,Terbium(III) porphyrin
更新于2025-09-11 14:15:04
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Formation of Highly Ordered Terminal Alkyne Self-Assembled Monolayers on the Au{111} Surface through Substitution of 1-Decaboranethiolate
摘要： The reaction aimed at completing and closing the open cages of 1-decaboranethiol self-assembled monolayers (SAMs) on Au{111} with 4-phenyl-1-butyne results in highly ordered monolayers of 4-phenyl-1-butyne. The initially disordered 1-decaboranethiolate changed into ordered (√3×√3)R 30° lattices on Au{111} typical of alkyne SAMs, indicating the complete substitution of 1-decaboranethiolate moieties, as determined by nanoscale imaging with scanning tunneling microscopy and X-ray photoelectron spectroscopy. Vibrational spectroscopy results indicate that the process happens gradually and that alkynyl groups are not totally oxidized in the ordered 4-phenyl-1-butyne monolayer.
关键词： Au{111},self-assembled monolayers,vibrational spectroscopy,scanning tunneling microscopy,X-ray photoelectron spectroscopy,4-phenyl-1-butyne,1-decaboranethiol
更新于2025-09-11 14:15:04
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Electric-Field-Controllable Conductance Switching of an Overcrowded Ethylene Self-Assembled Monolayer
摘要： Molecular isomerism has been discussed from the viewpoint of tiniest switch and memory elements in electronics. Here, we report an overcrowded ethylene-based molecular conductance switch, which fulfills all the essential requirements for implementation onto electronic devices, namely, electric-field-controllable reversible conductance change with a molecular-level spatial resolution, robust conformational bistability under ambient conditions, and ordered monolayer formation on electrode surfaces. The conformational state of this overcrowded ethylene, represented by a folded or twisted conformer, is susceptible to external environments. Nanoscopic measurements using scanning tunneling microscopy techniques, together with theoretical simulations, revealed the electronic properties of each conformer adsorbed on Au(111). While the twisted conformer prevails in the molecularly dispersed state, upon self-assembly into a monolayer, a two-dimensional network structure of the folded conformer is preferentially formed due to particular intermolecular interaction. In the monolayer state, folded-to-twisted and its reverse isomerization can be controlled by the modulation of electric fields.
关键词： overcrowded ethylene,molecular conductance switch,scanning tunneling microscopy,electric-field control,self-assembled monolayer
更新于2025-09-11 14:15:04
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Unraveling the Structural and Electronic Properties of Graphene/Ge(110)
摘要： The direct growth of graphene on a semiconducting substrate opens a new avenue for future graphene-based applications. Understanding the structural and electronic properties of the graphene on a semiconducting surface is key for realizing such structures; however, these properties are poorly understood thus far. Here, we provide an insight into the structural and electronic properties of graphene grown directly on a Ge(110) substrate. Our scanning tunneling microscopy (STM) study reveals that overlaying graphene on Ge(110) promotes the formation of a new Ge surface reconstruction, i.e., a (6 × 2) superstructure, which has been never observed for a bare Ge(110) surface. The electronic properties of the system exhibit the characteristics of both graphene and Ge. The differential conductance (dI/dV) spectrum from a scanning tunneling spectroscopy (STS) study bears a parabolic structure, corresponding to a reduction in the graphene Fermi velocity, with exhibiting additional peaks stemming from the p-orbitals of Ge. The density functional theory (DFT) calculations confirm the existence of surface states due to the p-orbitals of Ge.
关键词： density functional theory calculations,scanning tunneling microscopy,Ge(110),scanning tunneling spectroscopy,Graphene,Ge surface reconstruction
更新于2025-09-10 09:29:36
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High-Yield Formation of Graphdiyne Macrocycles Through On-Surface Assembling and Coupling Reaction
摘要： Rationally designed halogenated hydrocarbons are widely used building blocks to fabricate covalent-bonded carbon nanostructures on surface through a reaction pathway involving generation and dissociation of organometallic intermediates and irreversible covalent bond formation. Here we provide a comprehensive picture of the on-surface-assisted homocoupling reaction of 1,3-bis(2-bromoethynyl)benzene on Au(111), aiming for the synthesis of graphdiyne nanostructures. Submolecular resolution scanning tunneling microscopy and noncontact atomic force microscopy observations identify the organometallic intermediates and their self-assemblies formed in the dehalogenation process. The demetallization of the organometallic intermediates at elevated temperatures produces butadiyne moieties that spontaneously formed two different covalent structures, i.e. graphdiyne zigzag chains and macrocycles, whose ratio was found to depend on the initial coverage of organometallic intermediates. At the optimal condition, the stepwise demetallization and cyclization led to a high yield production of graphdiyne macrocycles up to 95 %. Statistical analysis and theoretical calculations suggested that the favored formation of macrocycles was resulted from the complex interplay between thermodynamic and kinetic processes involving the organometallic bonded intermediates and the covalently bonded butadiyne moieties.
关键词： on-surface reaction,graphdiyne macrocycle,organometallic intermediate,scanning tunneling microscopy,noncontact atomic force microscopy,thermodynamic and kinetic control
更新于2025-09-10 09:29:36
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Water Dissociation and Hydroxyl Ordering on Anatase
摘要： We studied the interaction of water with the anatase TiO2e001T surface by means of scanning tunneling microscopy, x-ray photoelectron spectroscopy, and density functional theory calculations. Water adsorbs dissociatively on the ridges of a (1 × 4) reconstructed surface, resulting in a (3 × 4) periodic structure of hydroxyl pairs. We observed this process at 120 K, and the created hydroxyls desorb from the surface by recombination to water, which occurs below 300 K. Our calculations reveal the water dissociation mechanism and uncover a very pronounced dependence on the coverage. This strong coverage dependence is explained through water-induced reconstruction on anatase TiO2e001T-e1 × 4T. The high intrinsic reactivity of the anatase TiO2e001T surface towards water observed here is fundamentally different from that seen on other surfaces of titania and may explain its high catalytic activity in heterogeneous catalysis and photocatalysis.
关键词： x-ray photoelectron spectroscopy,scanning tunneling microscopy,anatase TiO2,hydroxyl ordering,density functional theory,water dissociation
更新于2025-09-10 09:29:36