Arezoo Dianat

Technische Universität Dresden | TUD · Institute of Materials Science

Changes in the work function provide a fingerprint to characterize analyte binding in charge transfer-based sensor devices. Hence, a rational sensor design requires a fundamental understanding of the microscopic factors controlling the modification of the work function. In the current investigation, we address the mechanisms behind the work functio...

2D polymers have emerged as a highly promising category of nanomaterials, owing to their exceptional properties. However, the understanding of their fracture behavior and failure mechanisms remains still limited, posing challenges to their durability in practical applications. This work presents an in‐depth study of the fracture kinetics of a 2D po...

We introduce the MORE-Q dataset, a quantum-mechanical (QM) dataset encompassing the structural and electronic data of non-covalent molecular sensors formed by combining 18 mucin-derived olfactorial receptors with 102 body odor volatilome (BOV) molecules. To have a better understanding of their intra- and inter-molecular interactions, we have perfor...

Vinylene‐linked two‐dimensional polymers (V‐2DPs) and their layer‐stacked covalent organic frameworks (V‐2D COFs) featuring high in‐plane π‐conjugation and robust frameworks have emerged as promising candidates for energy‐related applications. However, current synthetic approaches are restricted to producing V‐2D COF powders that lack processabilit...

Understanding the interaction mechanisms between volatile organic compounds (VOCs) with graphene-based materials is the primary and crucial step for human health and the advancement of digital olfaction. In this study, we investigated the adsorption behavior of four common odor molecules (toluene, ethanol, 2-Furfurylthiol, and guaiacol) on various...

Conductive metal–organic frameworks (MOFs) are emerging electroactive materials for (opto)electronics; however, it is challenging to achieve MOF-based devices using existing synthesis methods. Here we develop an on-liquid-gallium surface synthesis (OLGSS) strategy under chemical vapour deposition conditions for the controlled growth of two-dimensio...

Vinylene‐linked two‐dimensional polymers (V‐2DPs) and their layer‐stacked covalent organic frameworks (V‐2D COFs) featuring high in‐plane π‐conjugation and robust frameworks have emerged as promising candidates for energy‐related applications. However, current synthetic approaches are restricted to producing V‐2D COF powders that lack processabilit...

Olfaction is an evolutionary old sensory system, which provides sophisticated access to information about our surroundings. In particular, detecting the volatile organic compounds (VOCs) emitted during natural and artificial processes can be used as characteristic fingerprints and help to identify their source. Inspired by the biological example, a...

By employing a mechanically controllable break junction technique, we have realized an ideal single molecular linear actuator based on dithienylethene (DTE) based molecular architecture, which undergoes reversible photothermal isomerization when subjected to UV irradiation under ambient conditions. As a result, open form (compressed, UV OFF) and cl...

The aim of this work is to demonstrate a computational workflow for the generation of cross-linkable viscoelastic polymers and the determination of elastic and hyperelastic properties by means of all-atoms classical molecular dynamics simulations, using polydimethylsiloxane (PDMS) as an example. To improve the computational efficiency of the workfl...

By employing a mechanically controllable break junction technique, we have realized an ideal single molecular linear actuator based on dithienylethene (DTE) based molecular architecture, which undergoes reversible photothermal isomerization when subjected to UV irradiation under ambient conditions. As a result, Open form (compressed, UV OFF) and Cl...

Two-dimensional materials have great potential for applications as high-performance electronic devices and efficient thermal rectificators. Among them, pristine phosphorene, a single layer of black phosphorus, has shown promising properties such as ultrahigh charge mobility, a tunable band gap, and mechanical flexibility. However, the introduction...

Vinylene‐linked two‐dimensional covalent organic frameworks (V‐2D‐COFs) have shown great promise in electronics and optoelectronics. However, only a few reactions for V‐2D‐COFs have been developed hitherto. Besides the kinetically low reversibility of C=C bond formation, another underlying issue facing the synthesis of V‐2D‐COFs is the attainment o...

Vinylene‐linked two‐dimensional covalent organic frameworks (V‐2D‐COFs) have shown great promise in electronics and optoelectronics. However, only a few reactions for V‐2D‐COFs have been developed hitherto. Besides the kinetically low reversibility of C=C bond formation, another underlying issue facing the synthesis of V‐2D‐COFs is the attainment o...

Two-dimensional covalent organic frameworks (2D COFs) are an interesting class of 2D materials since their reticular synthesis allows the tailored design of structures and functionalities. For many of their applications the mechanical stability and performance is an important aspect. Here, we use a computational approach involving a density-functio...

Dispersion interactions are one of the components of van der Waals (vdW) forces, which play a key role in the understanding of intermolecular interactions in many physical, chemical and biological processes. The theory of dispersion forces was developed by London in the early years of quantum mechanics. However, it was only in the 1960s that it was...

Two-dimensional Covalent Organic Frameworks (2D COFs) have attracted considerable interest because of their potential for a broad range of applications. Different combinations of the monomeric units can lead to potentially novel materials with varying physico-chemical properties. In this study, we investigate the electronic properties of various 2D...

There is increasing interest in the study of chiral degrees of freedom occurring in matter and in electromagnetic fields. Opportunities in quantum sciences will likely exploit two main areas that are the focus of this Review: (1) recent observations of the chiral-induced spin selectivity (CISS) effect in chiral molecules and engineered nanomaterial...

Vinylene‐linked two‐dimensional conjugated covalent organic frameworks (V‐2D‐COFs), belonging to the class of two‐dimensional conjugated polymers, have attracted increasing attention due to their extended π‐conjugation over the 2D backbones associated with high chemical stability. The Knoevenagel polycondensation has been demonstrated as a robust s...

The interest in two‐dimensional conjugated polymers (2D CPs) has increased significantly in recent years. In particular, vinylene‐linked 2D CPs with fully in‐plane sp²‐carbon‐conjugated structures, high thermal and chemical stability, have become the focus of attention. Although the Horner‐Wadsworth‐Emmons (HWE) reaction has been recently demonstra...

Vinylene‐linked two‐dimensional conjugated covalent organic frameworks (V‐2D‐COFs), belonging to the class of two‐dimensional conjugated polymers, have attracted increasing attention due to their extended π‐conjugation over the 2D backbones associated with high chemical stability. The Knoevenagel polycondensation has been demonstrated as a robust s...

Two-dimensional polymers (2DPs) and their layer-stacked 2D covalent organic frameworks (2D COFs) are classes of structurally defined crystalline polymeric materials with exotic physical and chemical properties. Yet, synthesizing 2DP and 2D COF single crystals via irreversible reactions remains challenging. Here we report the synthesis of charged 2D...

Computerpraktika stellen einen wichtigen Bestandteil vieler Lehrveranstaltungen dar, welche die Grundlagen und Details von computergestützten Methoden vermitteln sollen. In den Materialwissenschaften spielen solche Methoden eine zunehmend wichtige Rolle. Typischerweise setzen die Praktika eine physische Präsenz in den PC Pools voraus, u.a. da eine...

Dispersion interactions are one of the components of van der Waals forces, which play a key role in the understanding of intermolecular interactions in many physical, chemical and biological processes. The theory of dispersion forces was developed by London in the early years of quantum mechanics. However, it was only in the 1960s that it was recog...

Porphyrins, phthalocayanines and their derivatives have found interesting applications in various fields such as molecular electronics, optoelectronics, and sensorics. Common to this class of molecules with a metal-free core is the existence of hydrogen tautomerization reactions. Since the reaction only involves the motion of a pair of hydrogen ato...

The physical origin of the so-called chirality-induced spin selectivity (CISS) effect has puzzled experimental and theoretical researchers over the past few years. Early experiments were interpreted in terms of unconventional spin-orbit interactions mediated by the helical geometry. However, more recent experimental studies have clearly revealed th...

Chemical modification and vertical stacking of two-dimensional materials are promising techniques for new nanoelectronic devices. We present Density Functional Tight Binding (DFTB) calculations of a field-effect device, based on lateral and vertical heterostructures of 2D materials. The device consists of a phosphorene channel protected by graphene...

Two-dimensional Covalent Organic Frameworks (2D COFs) have attracted a lot of interest because of their potential for a broad range of applications. Different combinations of their molecular building blocks can lead to new materials with different physical and chemical properties. In this study, the elasticity of different single-layer tetrabenzopo...

In this work, we demonstrate the first synthesis of vinylene‐linked 2D CPs, namely, 2D poly(phenylenequinoxalinevinylene)s 2D‐PPQV1 and 2D‐PPQV2, via the Horner–Wadsworth–Emmons (HWE) reaction of C2‐symmetric 1,4‐bis(diethylphosphonomethyl)benzene or 4,4′‐bis(diethylphosphonomethyl)biphenyl with C3‐symmetric 2,3,8,9,14,15‐hexa(4‐formylphenyl)diquin...

Formation of regularly structured silica valves of various diatom species is a particularly fascinating phenomenon in biomineralization. Intensive investigations have been devoted to elucidate the formation mechanisms of diatom valve structures. Phase-separation of species-specific organic molecules has been proposed to be involved in pattern forma...

The investigation of molecular interactions between silica phases and organic components is crucial for elucidating the main steps involved in the biosilica mineralization process. In this respect, the structural characterization of the organic/inorganic interface is particularly useful for a deeper understanding of the dominant mechanisms of biomi...

Synthese neuer 2D CPs mit Hilfe der Horner‐Wadsworth‐Emmons Reaktion: Wir berichten über eine neue Methode der Solvothermalsynthese von Vinyl‐verknüpften zweidimensionalen konjugierten Polymeren (2D CPs) durch Verknüpfung von Hexaazatrinaphthalin (HATN)‐Einheiten und Phenyl/Biphenyl‐Einheiten über Vinyl‐Bindungen. Abstract In dieser Arbeit bericht...

The interest in chiral degrees of freedom occurring in matter and in electromagnetic fields is experiencing a renaissance driven by recent observations of the chiral-induced spin selectivity (CISS) effect in chiral molecules and engineered nanomaterials. The CISS effect underpins the fact that charge transport through nanoscopic chiral structures h...

The physical origin of so called Chirality-Induced Spin Selectivity (CISS) effect has puzzled experimental and theoretical researchers over the past few years. Early experiments were interpreted in terms of unconventional spin-orbit interactions mediated by the helical geometry. However, more recent experimental studies have clearly revealed that e...

Achieving efficient and stable ultraviolet emission is a challenging goal in optoelectronic devices. Herein, we investigate the UV luminescence of zinc germanate Zn2GeO4 microwires by means of photoluminescence measurements as a function of temperature and excitation conditions. The emitted UV light is composed of two bands (a broad one and a narro...

Achieving efficient and stable ultraviolet emission is a challenging goal in optoelectronic devices. Herein, we investigate the UV luminescence of zinc germanate Zn2GeO4 microwires by means of photoluminescence measurements as a function of temperature and excitation conditions. The emitted UV light is composed of two bands (a broad one and a narro...

Diatoms are a significant group of algae displaying a sizeable morphological diversity, whose underlying structure arises from nanopatterned silica. Extensive experimental evidence suggests that a delicate interplay between various organic components and polysilicic acid plays a crucial role in biosilica mineralization. Thus, gaining insight into t...

Oxytocin is a peptide hormone with high affinity to both Zn2+ and Cu2+ ions compared to other metal ions. This affinity makes oxytocin an attractive recognition layer for monitoring the levels of these essential ions in biofluids. Native oxytocin cannot differentiate between Cu2+ and Zn2+ ions and hence it is not useful for sensing Zn2+ in the pres...

Two iron porphyrin complexes with either mesityl (FeTMP) or thiophene (FeT3ThP) peripheral substituents were attached to basal pyrolytic graphite and Ag electrodes via different immobilization methods. By combining cyclic voltammetry and in-operando surface-enhanced Raman spectroscopy along with MD simulations and DFT calculations, their respective...

Peptides are very common recognition entities which are usually attached to surfaces using multistep processes. These processes require modification of the native peptides and of the substrates. Using functional groups in native peptides for their assembly on surfaces without affecting their biological activity can facilitate the preparation of bio...

Cyano‐substituted polyphenylene vinylenes (PPVs) have been the focus of research for several decades owing to their interesting optoelectronic properties and potential applications in organic electronics. With the advent of organic two‐dimensional (2D) crystals, the question arose as to how the chemical and optoelectronic advantages of PPVs evolve...

We report how the electron transport through a solid-state metal/Gly-Gly-His tripeptide (GGH) monolayer/metal junction and the metal/GGH work function are modified by the GGH complexation with Cu2+ ions. Conducting AFM is used to measure the current-voltage histograms. The work function is characterized by combining macroscopic Kelvin probe and Kel...

We report how the electron transport through a solid-state metal/Gly-Gly-His tripeptide (GGH) monolayer/metal junction and the metal/GGH work function are modified by the GGH complexation with Cu2+ ions. Conducting AFM is used to measure the current-voltage histograms. The work function is characterized by combining macroscopic Kelvin probe and Kel...

In this work, a combined modelling approach for crack propagation in defective graphene is presented. Molecular dynamics (MD) simulations are used to obtain material parameters (Young's modulus and Poisson ratio) and to determine the energy contributions during the crack evolution. The elastic properties are then applied in phase-field continuum si...

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The ability to tune the electronic properties of oxide bearing semiconductors such as Si/SiO2 or transparent metal oxide such as Indium-Tin oxide (ITO) is of great importance in both electronic and optoelectronic device applications. In this work we describe a process which was conducted on n-type Si/SiO2 and ITO to induce changes in the substrate...

For manufacturing copper interconnects by the damscence technique, electrochemical deposition of copper on patterned sustrates requires several additives to achieve compact filling of trenches and vias, where chloride ions play a crucial role. In the highly acidic electrolyte, adsorption of chloride ions on copper is expected to compete with the ad...

Mass transport through graphene is receiving increasing attention due to the potential for molecular sieving. Experimental studies are mostly limited to the translocation of protons, ions, and water molecules, and results for larger molecules through graphene are rare. Here, we perform controlled radical polymerization with surface-anchored self-as...

Chirality-induced Spin Selectivity (CISS) is a recently discovered effect, whose precise microscopic origin has not yet been fully elucidated; it seems, however, clear that spin-orbit interaction plays a pivotal role. Various model Hamiltonian approaches have been proposed, suggesting a close connection between spin selectivity and filtering and he...

Additives play an important role in electrochemical deposition and understanding their working mechanism is a great challenge. In cyclic voltammetry measurements of copper deposition, a complex hysteresis behavior is ubiquitously observed. In previous models a common assumption to explain the hysteresis is the consumption of additives during copper...

The interaction of additives and ions with the copper surface plays a crucial role in the copper electroplating process. In this work, the interaction of the additives polyethylene glycol (PEG) and bis(3-sulfopropyl)-disulfide (SPS) as well as of chloride with the Cu(111) surface is considered within the framework of density functional theory. In t...

In the electrochemical deposition of copper on structured substrates, additives are commonly used as ingredients to refine the copper thin film properties. By means of cyclovoltametric (CV) measurements, we examine the process behavior of the additives PEG (polyethylene glycol) and chloride ions over a wide range of experimental parameters relevant...

The need to control the electronic properties of hydroxyl-terminated substrates such as Si/SiO2 or Indium-Tin oxide (ITO) is of great importance in both electronics and optoelectronics device applications. Specifically, the relevant electronic properties are the work function (WF) and the electron affinity (EA) of the substrate, which can be tailor...

Copper ions play a major role in biological processes. Abnormal Cu2+ ions concentrations are associated with various diseases, hence, can be used as diagnostic target. Monitoring copper ion is currently performed by non-portable, expensive and complicated to use equipment. We present a label free and a highly sensitive electrochemical ion-detecting...

The use of a bottom-up approach to the fabrication of nanopatterned functional surfaces, which are capable to respond to external stimuli, is of great current interest. Herein, the preparation of light-responsive, linear supramolecular metallopolymers constituted by the ideally infinite repetition of a ditopic ligand bearing an azoaryl moiety and C...

The promise of sp2 nano-materials remains immense and ways to strategically combine and manipulate these nano-structures will further enhance their potential as well as advance nanotechnology as a whole. The scale of these structures requires precision at the atomic scale. In this sense electron microscopes are attractive as they offer both atomic...

In this work, we show the doping of graphene most likely from heteroatoms induced by the substrate using Raman spectrum, X-ray photoelectron spectroscopy (XPS), energy dispersive X-ray spectroscopy (EDX) and ab initio molecular dynamics simulations. The doping of graphene on a highly boron-doped silicon substrate was achieved by an annealing at 400...

Additives play an important role in electrochemical deposition and understanding their working mechanism is a great challenge. In cyclic voltammetrymeasurements of copper deposition, hysteresis is ubiquitously observed. Correct prediction of hysteresis behavior is an important test for deposition models. In previous models, including poly(ethylene...

The power of polymorphism in carbon is vividly manifested by the numerous applications of carbon-based nano-materials. Ranging from environmental issues to biomedical applications, it has the potential to address many of today’s dire problems. However, an understanding of the mechanism of transformation between carbon allotropes at a microscopic le...