Alkyl chain assisted thin film growth of 2,7-dioctyloxy-benzothienobenzothiophene

Spreitzer, Harald; Kaufmann, B.; Ruzié, Christian; Röthel, Christian; Arnold, Thomas; Geerts, Yves; Teichert, Christian; Resel, Roland; Jones, Andrew O. F.

doi:10.1039/c9tc01979k

Cited by 12 publications

(16 citation statements)

References 47 publications

(58 reference statements)

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“…This is, for example, relevant when bulky side groups lift the backbone of an adsorbed molecule from the metal substrate. It is also relevant for upright-standing adsorbates, 113 − 119 e.g., in self-assembled, covalently bonded monolayers. 120 − 126 To qualitatively assess the situation, we systematically varied the distance between the methane molecule and the surface.…”

Section: Resultsmentioning

confidence: 99%

Final-State Simulations of Core-Level Binding Energies at Metal-Organic Hybrid Interfaces: Artifacts Caused by Spurious Collective Electrostatic Effects

2020

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Core-level energies are frequently calculated to explain the X-ray photoelectron spectra of metal-organic hybrid interfaces. The current paper describes how such simulations can be flawed when modeling interfaces between physisorbed organic molecules and metals. The problem occurs when applying periodic boundary conditions to correctly describe extended interfaces and simultaneously considering core hole excitations in the framework of a final-state approach to account for screening effects. Since the core hole is generated in every unit cell, an artificial dipole layer is formed. In this work, we study methane on an Al(100) surface as a deliberately chosen model system for hybrid interfaces to evaluate the impact of this computational artifact. We show that changing the supercell size leads to artificial shifts in the calculated core-level energies that can be well beyond 1 eV for small cells. The same applies to atoms at comparably large distances from the substrate, encountered, for example, in extended, upright-standing adsorbate molecules. We also argue that the calculated work function change due to a core-level excitation can serve as an indication for the occurrence of such an artifact and discuss possible remedies for the problem.

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Section: Resultsmentioning

confidence: 99%

Final-State Simulations of Core-Level Binding Energies at Metal-Organic Hybrid Interfaces: Artifacts Caused by Spurious Collective Electrostatic Effects

2020

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“…Values of up to 9 cm 2 V -1 s -1 are observed [1] [2]. The presence of alkyl chains symmetrically attached at the terminal ends of the molecule provides overall flexibility in device fabrication, since thin films can be prepared by solution processing [3] [4] as well as by physical vapour deposition [5] [6]. Moreover, the thermotropic liquid crystalline state can be used in the thin film preparation procedure to obtain a defined structure within thin films [7] [8].…”

Section: Introductionmentioning

confidence: 99%

Molecular packing analysis of the crystal smectic E phase of a benzothieno-benzothiophene derivative by a combined experimental / computational approach

et al. 2021

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The molecule 2-decyl-7-phenyl [1]benzothieno [3,2-b][1]benzothiophene has gained a lot of attention since high charge carrier mobility was observed in thin film transistors. Its thermotropic liquid crystalline states may play an important role in the thin film formation since the smectic A and the crystal smectic E phase (SmE) are claimed to be pre-stages of the final bulk structure. To understand the phase diversity, structural characterisation of solution processed thin films is performed by X-ray diffraction in the complete temperature range up to the isotropic state at 240°C. The diffraction pattern of the SmE phase is analysed in detail. Peak broadening analysis reveals that the crystallographic order across the smectic layers is larger than the order along the smectic layers. A combined experimental and computational approach is used to determine the molecular packing within the SmE phase. It leads to a number of different packing motifs. A comparison of the calculated diffraction pattern with the experimental results reveals that nano-segregation is present within the SmE phase. Energy consideration clearly favours a herringbone arrangement of the aromatic units. The nano-segregation within the SmE phase with herringbone packing of the aromatic units is accompanied with interdigitation of side chains from neighbouringherringbone layers.

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“…We also expect that our methods can be extended to model other features in the transition from islands to continuous films, e.g. those recently observed in the deposition of other organic films [28,29].…”

Section: Discussionmentioning

confidence: 89%

“…This approach helps to infer the main physical pro-cesses that control the growth and was already applied to deposits of various materials [15][16][17]. Several works have also investigated the scaling of surface fluctuations and correlations in the initial stages of heteroepitaxial film deposition [18][19][20][21][22][23][24][25][26][27][28][29][30][31]. Their results cannot be interpreted in the light of kinetic roughening theories because the deposits are mostly formed by isolated islands, so that height fluctuations and correlations are related to island widths, heights, and surface density.…”

Section: Introductionmentioning

confidence: 99%

Roughness and Correlations in the Transition from Island to Film Growth: Simulations and Application to CdTe Deposition

To,

Almeida,

Ferreira

et al. 2021

Preprint

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Using kinetic Monte Carlo simulations, we develop a framework to relate morphological properties and microscopic dynamics during island growth, coalescence, and initial formation of continuous heteroepitaxial films. The average island width is controlled by adatom mobility on the substrate. Subsequent evolution strongly depends on the Ehrlich-Schwöebel energy barrier E ES of the deposited material. As E ES decreases, islands becomes taller and their coalescence is delayed. For small islands and large E ES , the global roughness increases as W ∼ thickness 1/2 and the local roughness increases

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Alkyl chain assisted thin film growth of 2,7-dioctyloxy-benzothienobenzothiophene

Abstract: An understanding of the thin film growth modes of substrate-induced polymorphs allows a deeper insight into the origin of this class of materials.

Cited by 12 publications

References 47 publications

Final-State Simulations of Core-Level Binding Energies at Metal-Organic Hybrid Interfaces: Artifacts Caused by Spurious Collective Electrostatic Effects

Final-State Simulations of Core-Level Binding Energies at Metal-Organic Hybrid Interfaces: Artifacts Caused by Spurious Collective Electrostatic Effects

Molecular packing analysis of the crystal smectic E phase of a benzothieno-benzothiophene derivative by a combined experimental / computational approach

Roughness and Correlations in the Transition from Island to Film Growth: Simulations and Application to CdTe Deposition

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