Publications at the Department of Mathematics and Natural Sciences from 2019

Results: 906
Created on: Mon, 13 May 2024 23:10:44 +0200 in 0.0784 sec


Grunert, Malte; Bohm, Sebastian; Honig, Hauke; Wang, Dong; Lienau, Christoph; Runge, Erich; Schaaf, Peter
Structural and optical properties of gold nanosponges revealed via 3D nano-reconstruction and phase-field models. - In: Communications materials, ISSN 2662-4443, Bd. 4 (2023), 1, 20, S. 1-13

Nanosponges are subject of intensive research due to their unique morphology, which leads among other effects to electrodynamic field localization generating a strongly nonlinear optical response at hot spots and thus enable a variety of applications. Accurate predictions of physical properties require detailed knowledge of the sponges’ chaotic nanometer-sized structure, posing a metrological challenge. A major goal is to obtain computer models with equivalent structural and optical properties. Here, to understand the sponges’ morphology, we present a procedure for their accurate 3D reconstruction using focused ion beam tomography. Additionally, we introduce a simulation method to create nanoporous sponge models with adjustable geometric properties. It is shown that if certain morphological parameters are similar for computer-generated and experimental sponges, their optical response, including magnitudes and hot spot locations, are also similar. Finally, we analyze the anisotropy of experimental sponges and present an easy-to-use method to reproduce arbitrary anisotropies in computer-generated sponges.



https://doi.org/10.1038/s43246-023-00346-7
Schulte, Stefan; Néel, Nicolas; Rózsa, Levente; Palotás, Krisztián; Kröger, Jörg
Changing the interaction of a single-molecule magnetic moment with a superconductor. - In: Nano letters, ISSN 1530-6992, Bd. 23 (2023), 4, S. 1622-1628

The exchange interaction of a brominated Co-porphyrin molecule with the Cooper pair condensate of Pb(111) is modified by reducing the Co-surface separation. The stepwise dehalogenation and dephenylation change the Co adsorption height by a few picometers. Only the residual Co-porphine core exhibits a Yu-Shiba-Rusinov bound state with low binding energy in the Bardeen-Cooper-Schrieffer energy gap. Accompanying density functional calculations reveal that the Co dz2 orbital carries the molecular magnetic moment and is responsible for the intragap state. The calculated spatial evolution of the Yu-Shiba-Rusinov wave function is compatible with the experimentally observed oscillatory attenuation of the electron-hole asymmetry with increasing lateral distance from the magnetic porphine center.



https://doi.org/10.1021/acs.nanolett.2c03952
Dong, Yulian; Xu, Changfan; Li, Yueliang; Zhang, Chenglin; Zhao, Huaping; Kaiser, Ute; Lei, Yong
Ultrahigh-rate and ultralong-duration sodium storage enabled by sodiation-driven reconfiguration. - In: Advanced energy materials, ISSN 1614-6840, Bd. 13 (2023), 6, 2204324, S. 1-12

Despite their variable valence and favorable sodiation/desodiation potential, vanadium sulfides (VSx) used as anode materials of sodium-ion batteries (SIBs) have been held back by their capacity decline and low cycling capability, associated with the structure distortion volume expansion and pulverization. This study reports an accessible process to tackle these challenges via fabricating a 3D-VSx anode for SIBs with ultrahigh-rate and ultralong-duration stable sodium storage. The sodiation-driven reactivation of micro-nano 3D-VSx activates the reconfiguration effect, effectively maintaining structural integrity. Interestingly, the mechanical degradation of 3D-VSx over the sodiation process can be controlled by fine-tuning the operating voltage. The self-reconfigured open nanostructures with large void space not only effectively withstand repetitive volume changes and mitigate the damaging mechanical stresses, but also in turn construct a self-optimized shortened ion diffusion pathway. Moreover, the sodiation-driven reconfiguration excites many active sites and optimizes a stable solid-electrolyte interface, thereby delivering a reversible capacity of 961.4 mA h g^-1 after 1500 cycles at a high rate of 2 A g^-1. This work provides new insight into the rational design of electrodes toward long-lived SIBs through sodiation-driven reconfiguration.



https://doi.org/10.1002/aenm.202204324
Ma, Mengmeng; Zhao, Huaping; Wang, Zhijie; Lei, Yong
Designing atomic interfaces in chalcogenides for boosting photocatalysis. - In: Solar RRL, ISSN 2367-198X, Bd. 7 (2023), 9, 2300025, S. 1-25

A deeper understanding of interfaces comes after the rapid development of nano-hybrids. Atomic interfaces with atomic-level thickness, intimate bonds, inferior charge-transport resistance, and robust stability have received escalating interest in the field of photocatalysis. Taking into account the fact that the carrier dynamics and spectrum response of candidate photocatalysts like chalcogenides remain suffering, sustained efforts are devoted. Hybridization, which is accompanied by interface designing, behaves as a supportive strategy to enlarge the photocatalytic output. Hence, the comprehensive survey for recent empirical studies on atomic interfaces in chalcogenides is highly desirable. Precisely, the fundamental of atomic interfaces, the devised approaches to design atomic interfaces in chalcogenides and their feasible roles for maneuvering photocatalysis, and the auxiliary advanced characterization are enumerated and summarized. The multifarious interaction of structure, chemical environment, optical and electric properties, and photocatalytic performance in chalcogenides with atomic interfaces is highlighted. Meanwhile, perspectives of atomic interfaces benefiting photocatalysis are given with a summary, and outlooks related to controllable architecture, nucleation mechanism, calculation, and the correlation between atomic interfaces and amended photocatalysis are presented discreetly. Herein, the review is meant to provide the first systematic account of designing atomic interfaces in chalcogenides served for ultimate photocatalytic applications.



https://doi.org/10.1002/solr.202300025
Maheu, Clément; Zare Pour, Mohammad Amin; Damestoy, Iban; Ostheimer, David; Mellin, Maximilian; Moritz, Dominik Christian; Paszuk, Agnieszka; Jaegermann, Wolfram; Mayer, Thomas; Hannappel, Thomas; Hofmann, Jan Philipp
Tapered cross section photoelectron spectroscopy provides insights into the buried interfaces of III-V semiconductor devices. - In: Advanced materials interfaces, ISSN 2196-7350, Bd. 10 (2023), 3, 2201648, S. 1-9

Interfaces are key elements that define electronic properties of the final device. Inevitably, most of the active interfaces of III-V semiconductor devices are buried and it is therefore not straightforward to characterize them. The Tapered Cross Section Photoelectron Spectroscopy (TCS-PES) approach is promising to address such a challenge. That the TCS-PES can be used to study the relevant heterojunction in epitaxial III-V architectures prepared by metalorganic chemical vapor deposition is demonstrated here. A MULTIPREP polishing system that enables controlling the angle between the sample holder and the polishing plate has been employed to improve the reproducibility of the polishing procedure. With this procedure, that preparing the TCS of III-V semiconductor devices with tapering angles lower than 0.02˚ is possible is demonstrated. The PES provides then information about the buried interfaces of Ge|GaInP and GaAs|GaInP layer stacks. Both, chemical and electronic properties have been measured by PES. It evidences that the preparation of the TCSs under an uncontrolled atmosphere modifies the pristine properties of the critical buried heterointerfaces. Surface states and reaction layers are created on the TCS surface, which restrict unambiguous conclusions on buried interface energetics.



https://doi.org/10.1002/admi.202201648
Hu, Yongxu; Zheng, Lei; Li, Jie; Huang, Yinan; Wang, Zhongwu; Lu, Xueying; Yu, Li; Wang, Shuguang; Sun, Yajing; Ding, Shuaishuai; Ji, Deyang; Lei, Yong; Chen, Xiaosong; Li, Liqiang; Hu, Wenping
Organic phase-change memory transistor based on an organic semiconductor with reversible molecular conformation transition. - In: Advanced science, ISSN 2198-3844, Bd. 10 (2023), 4, 2205694, S. 1-8

Phase-change semiconductor is one of the best candidates for designing nonvolatile memory, but it has never been realized in organic semiconductors until now. Here, a phase-changeable and high-mobility organic semiconductor (3,6-DATT) is first synthesized. Benefiting from the introduction of electrostatic hydrogen bond (S&hahog;&hahog;&hahog;H), the molecular conformation of 3,6-DATT crystals can be reversibly modulated by the electric field and ultraviolet irradiation. Through experimental and theoretical verification, the tiny difference in molecular conformation leads to crystalline polymorphisms and dramatically distinct charge transport properties, based on which a high-performance organic phase-change memory transistor (OPCMT) is constructed. The OPCMT exhibits a quick programming/erasing rate (about 3 s), long retention time (more than 2 h), and large memory window (i.e., large threshold voltage shift over 30 V). This work presents a new molecule design concept for organic semiconductors with reversible molecular conformation transition and opens a novel avenue for memory devices and other functional applications.



https://doi.org/10.1002/advs.202205694
Radivoievych, Aleksandar; Kolp, Benjamin; Grebinyk, Sergii; Prylutska, Svitlana; Ritter, Uwe; Zolk, Oliver; Glökler, Jörn Felix; Frohme, Marcus; Grebinyk, Anna
Silent death by sound: C60 fullerene sonodynamic treatment of cancer cells. - In: International journal of molecular sciences, ISSN 1422-0067, Bd. 24 (2023), 2, 1020, S. 1-17

The acoustic pressure waves of ultrasound (US) not only penetrate biological tissues deeper than light, but they also generate light emission, termed sonoluminescence. This promoted the idea of its use as an alternative energy source for photosensitizer excitation. Pristine C60 fullerene (C60), an excellent photosensitizer, was explored in the frame of cancer sonodynamic therapy (SDT). For that purpose, we analyzed C60 effects on human cervix carcinoma HeLa cells in combination with a low-intensity US treatment. The time-dependent accumulation of C60 in HeLa cells reached its maximum at 24 h (800 ± 66 ng/106 cells). Half of extranuclear C60 is localized within mitochondria. The efficiency of the C60 nanostructure’s sonoexcitation with 1 MHz US was tested with cell-based assays. A significant proapoptotic sonotoxic effect of C60 was found for HeLa cells. C60′s ability to induce apoptosis of carcinoma cells after sonoexcitation with US provides a promising novel approach for cancer treatment.



https://doi.org/10.3390/ijms24021020
Derkach, Volodymyr; Trunk, Carsten
PT-symmetric couplings of dual pairs. - Ilmenau : Technische Universität Ilmenau, Institut für Mathematik, 2023. - 1 Online-Ressource (24 Seiten). - (Preprint ; M23,03)
https://nbn-resolving.org/urn:nbn:de:gbv:ilm1-2023200049
Eichfelder, Gabriele; Gerlach, Tobias; Rocktäschel, Stefan
Convexity and continuity of specific set-valued maps and their extremal value functions. - In: Journal of applied and numerical optimization, ISSN 2562-5535, Bd. 5 (2023), 1, S. 71-92

In this paper, we study several classes of set-valued maps, which can be used in set-valued optimization and its applications, and their respective maximum and minimum value functions. The definitions of these maps are based on scalar-valued, vector-valued, and cone-valued maps. Moreover, we consider those extremal value functions which are obtained when optimizing linear functionals over the image sets of the set-valued maps. Such extremal value functions play an important role for instance for derivative concepts for set-valued maps or for algorithmic approaches in set-valued optimization. We formulate conditions under which the set-valued maps and their extremal value functions inherit properties like (Lipschitz-)continuity and convexity.



https://doi.org/10.23952/jano.5.2023.1.05
Zhao, Junping; Wang, Yahui; Qian, Yudan; Jin, Huile; Tang, Xinyue; Huang, Zaimei; Lou, Jiayi; Zhang, Qingcheng; Lei, Yong; Wang, Shun
Hierarchical design of cross-linked NiCo2S4 nanowires bridged NiCo-hydrocarbonate polyhedrons for high-performance asymmetric supercapacitor. - In: Advanced functional materials, ISSN 1616-3028, Bd. 33 (2023), 4, 2210238, S. 1-14

Engineering core-shell materials with rationally designed architectures and components is an effective strategy to fulfill the high-performance requirements of supercapacitors. Herein, hierarchical candied-haws-like NiCo2S4NiCo(HCO3)2 core-shell heterostructure (NiCo2S4@HCs) is designed with NiCo(HCO3)2 polyhedrons being tightly strung by cross-linked NiCo2S4 nanowires. This rational design not only creates more electroactive sites but also suppresses the volume expansion during the charge-discharge processes. Meanwhile, density functional theory calculations ascertain that the formation of NiCo2S4@HCs heterostructure simultaneously facilitates OH− adsorption/desorption and accelerates electron transfer within the electrode, boosting fast and efficient redox reactions. Ex situ X-ray diffraction and Raman measurements reveal that gradual phase transformations from NiCo(HCO3)2 to NiCo(OH)2CO3 and then to highly-active NiCoOOH take place during the cycles. Therefore, NiCo2S4@HCs demonstrates an ultrahigh capacitance of 3178.2 F g−1 at 1 A g−1 and a remarkable rate capability of 2179.3 F g−1 at 30 A g−1. In addition, the asymmetric supercapacitor NiCo2S4@HCs//AC exhibits a high energy density of 69.6 W h kg−1 at the power density of 847 W kg−1 and excellent cycling stability with 90.2% retained capacitance after 10 000 cycles. Therefore, this novel structural design has effectively manipulated the interface charge states and guaranteed the structural integrity of electrode materials to achieve superior electrochemical performances.



https://doi.org/10.1002/adfm.202210238