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Author |
Bafekry, A.; Ghergherehchi, M.; Shayesteh, S.F.; Peeters, F.M. |
![goto web page (via DOI) doi](http://nano.uantwerpen.be/nanorefs/img/doi.gif)
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Title |
Adsorption of molecules on C3N nanosheet : a first-principles calculations |
Type |
A1 Journal article |
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Year |
2019 |
Publication |
Chemical physics |
Abbreviated Journal |
Chem Phys |
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Volume |
526 |
Issue |
526 |
Pages |
110442 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Using first-principles calculations we investigate the interaction of various molecules, including H-2, N-2, CO, CO2, H2O, H2S, NH3, CH4 with a C3N nanosheet. Due to the weaker interaction between H-2, N-2, CO, CO2, H2O, H2S, NH3, and CH4 molecules with C3N, the adsorption energy is small and does not yield any significant distortion of the C3N lattice and the molecules are physisorbed. Calculated charge transfer shows that these molecules act as weak donors. However, adsorption of O-2, NO, NO2 and SO2 molecules are chemisorbed, they receive electrons from C3N and act as a strong acceptor. They interact strongly through hybridizing its frontier orbitals with the p-orbital of C3N, modifying the electronic structure of C3N. Our theoretical studies indicate that C3N-based sensor has a high potential for O-2, NO, NO2 and SO2 molecules detection. |
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Wos |
000481606000006 |
Publication Date |
2019-07-09 |
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Edition |
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ISSN |
0301-0104 |
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Additional Links ![sorted by Additional Links field, ascending order (up)](img/sort_asc.gif) |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
1.767 |
Times cited |
52 |
Open Access |
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Notes |
; This work was supported by the National Research Foundation of Korea (NRF) grant funded by the Korea government (MSIT) (NRF-2017R1A2B2011989). In addition, this work was supported by the FLAG-ERA project 2DTRANS and the Flemish Science Foundation (FWO-Vl). ; |
Approved |
Most recent IF: 1.767 |
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Call Number |
UA @ admin @ c:irua:161779 |
Serial |
5405 |
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Permanent link to this record |
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Author |
Vermang, B.; Brammertz, G.; Meuris, M.; Schnabel, T.; Ahlswede, E.; Choubrac, L.; Harel, S.; Cardinaud, C.; Arzel, L.; Barreau, N.; van Deelen, J.; Bolt, P.-J.; Bras, P.; Ren, Y.; Jaremalm, E.; Khelifi, S.; Yang, S.; Lauwaert, J.; Batuk, M.; Hadermann, J.; Kozina, X.; Handick, E.; Hartmann, C.; Gerlach, D.; Matsuda, A.; Ueda, S.; Chikyow, T.; Felix, R.; Zhang, Y.; Wilks, R.G.; Baer, M. |
![goto web page (via DOI) doi](http://nano.uantwerpen.be/nanorefs/img/doi.gif)
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Title |
Wide band gap kesterite absorbers for thin film solar cells: potential and challenges for their deployment in tandem devices |
Type |
A1 Journal article |
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Year |
2019 |
Publication |
Sustainable Energy & Fuels |
Abbreviated Journal |
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Volume |
3 |
Issue |
9 |
Pages |
2246-2259 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
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Abstract |
This work reports on developments in the field of wide band gap Cu2ZnXY4 (with X = Sn, Si or Ge, and Y = S, Se) kesterite thin film solar cells. An overview on recent developments and the current understanding of wide band gap kesterite absorber layers, alternative buffer layers, and suitable transparent back contacts is presented. Cu2ZnGe(S,Se)(4) absorbers with absorber band gaps up to 1.7 eV have been successfully developed and integrated into solar cells. Combining a CdS buffer layer prepared by an optimized chemical bath deposition process with a 1.36 eV band gap absorber resulted in a record Cu2ZnGeSe4 cell efficiency of 7.6%, while the highest open-circuit voltage of 730 mV could be obtained for a 1.54 eV band gap absorber and a Zn(O,S) buffer layer. Employing InZnOx or TiO2 protective top layers on SnO2:In transparent back contacts yields 85-90% of the solar cell performance of reference cells (with Mo back contact). These advances show the potential as well as the challenges of wide band gap kesterites for future applications in high-efficiency and low-cost tandem photovoltaic devices. |
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Wos |
000482057500004 |
Publication Date |
2019-06-14 |
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Additional Links ![sorted by Additional Links field, ascending order (up)](img/sort_asc.gif) |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
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Times cited |
2 |
Open Access |
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Notes |
; This project has received funding from the European Union's Horizon 2020 Research and Innovation Program under grant agreement No. 640868. The synchrotron radiation experiments were performed at the SPring-8 beamline BL15XU with the approval of the NIMS Synchrotron X-ray Station (Proposals 2016A4600, 2016B4601, and 2017A4600) and at BESSY II with the approval of HZB. B. Vermang has received funding from the European Research Council (ERC) under the European Union's Horizon 2020 Research and Innovation Programme (grant agreement no. 715027). ; |
Approved |
Most recent IF: NA |
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Call Number |
UA @ admin @ c:irua:161785 |
Serial |
5404 |
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Permanent link to this record |
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Author |
Van den Broek, W.; Reed, B.W.; Béché, A.; Velazco, A.; Verbeeck, J.; Koch, C.T. |
![goto web page (via DOI) doi](http://nano.uantwerpen.be/nanorefs/img/doi.gif)
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Title |
Various compressed sensing setups evaluated against Shannon sampling under constraint of constant illumination |
Type |
A1 Journal article |
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Year |
2019 |
Publication |
IEEE transactions on computational imaging |
Abbreviated Journal |
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Volume |
5 |
Issue |
3 |
Pages |
502-514 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
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Abstract |
Under the constraint of constant illumination, an information criterion is formulated for the Fisher information that compressed sensing measurements in optical and transmission electron microscopy contain about the underlying parameters. Since this approach requires prior knowledge of the signal's support in the sparse basis, we develop a heuristic quantity, the detective quantum efficiency (DQE), that tracks this information criterion well without this knowledge. In this paper, it is shown that for the investigated choice of sensing matrices, and in the absence of read-out noise, i.e., with only Poisson noise present, compressed sensing does not raise the amount of Fisher information in the recordings above that of Shannon sampling. Furthermore, enabled by the DQE's analytical tractability, the experimental designs are optimized by finding out the optimal fraction of on pixels as a function of dose and read-out noise. Finally, we introduce a regularization and demonstrate, through simulations and experiment, that it yields reconstructions attaining minimum mean squared error at experimental settings predicted by the DQE as optimal. |
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Wos |
000480352600013 |
Publication Date |
2019-01-24 |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2333-9403 |
ISBN |
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Additional Links ![sorted by Additional Links field, ascending order (up)](img/sort_asc.gif) |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
4.546 |
Times cited |
7 |
Open Access |
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Notes |
; This work was supported by the Hercules fund from the Flemish Government (Qu-Ant-EM microscope used for the experimental data). The work of W. Van den Broek was supported by the DFG under Grant BR 5095/2-1 (Compressed sensing in ptychography and transmission electron microscopy). The work of A. Beche, A. Velazco, and J. Verbeeck was supported by the FWO under Grant G093417N (Compressed sensing enabling low dose imaging in transmission electron microscopy). The work of Christoph T. Koch was supported by the DFG under Grant CRC 951. The associate editor coordinating the review of this manuscript and approving it for publication was Dr. Chrysanthe Preza. ; |
Approved |
Most recent IF: NA |
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Call Number |
UA @ admin @ c:irua:161792 |
Serial |
5368 |
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Permanent link to this record |
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Author |
Gezahegn, T.W.; Van Passel, S.; Berhanu, T.; D'Haese, M.; Maertens, M. |
![goto web page (via DOI) doi](http://nano.uantwerpen.be/nanorefs/img/doi.gif)
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Title |
Big is efficient : evidence from agricultural cooperatives in Ethiopia |
Type |
A1 Journal article |
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Year |
2019 |
Publication |
Agricultural Economics |
Abbreviated Journal |
Agr Econ-Blackwell |
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Volume |
50 |
Issue |
50 |
Pages |
555-566 |
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Keywords |
A1 Journal article; Economics; Engineering Management (ENM) |
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Abstract |
In Ethiopia, there is a renewed interest in agricultural cooperatives as an institutional tool to improve the welfare of smallholder farmers. One of the pathways through which cooperatives benefit their members is scale economies. However, the establishment of cooperatives in Ethiopia seems to pay little attention to the size of the organizations. This article aims at investigating the effect of size on cost efficiency of agricultural cooperatives. More specifically, the purpose is to examine whether a single cooperative can serve a given number of farmers at a lower cost than two or more smaller cooperatives could. We employ the concept of cost subadditivity to compare the cost efficiency of large versus small cooperatives, and by extension unilateral actions. We estimate a flexible production technology using cross-sectional cooperative-level data. Findings show that costs would drop by 78% to 181% if farmers join hands in relatively large rather than small cooperatives. |
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Wos |
000480797700001 |
Publication Date |
2019-08-01 |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0169-5150 |
ISBN |
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Additional Links ![sorted by Additional Links field, ascending order (up)](img/sort_asc.gif) |
UA library record; WoS full record |
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Impact Factor |
1.758 |
Times cited |
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Open Access |
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Notes |
; VLIR-UOS-ZEIN2015PR406 (13V95615T) PROGRAMME(TEAM), Belgium ; |
Approved |
Most recent IF: 1.758 |
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Call Number |
UA @ admin @ c:irua:161812 |
Serial |
6161 |
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Permanent link to this record |
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Author |
Choudhary, K.; Bercx, M.; Jiang, J.; Pachter, R.; Lamoen, D.; Tavazza, F. |
![goto web page url](http://nano.uantwerpen.be/nanorefs/img/www.gif)
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Title |
Accelerated Discovery of Efficient Solar Cell Materials Using Quantum and Machine-Learning Methods |
Type |
A1 Journal article |
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Year |
2019 |
Publication |
Chemistry of materials |
Abbreviated Journal |
Chem Mater |
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Volume |
31 |
Issue |
15 |
Pages |
5900-5908 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
Solar energy plays an important role in solving serious environmental
problems and meeting the high energy demand. However, the lack of suitable
materials hinders further progress of this technology. Here, we present the largest
inorganic solar cell material search till date using density functional theory (DFT) and
machine-learning approaches. We calculated the spectroscopic limited maximum
efficiency (SLME) using the Tran−Blaha-modified Becke−Johnson potential for 5097
nonmetallic materials and identified 1997 candidates with an SLME higher than 10%,
including 934 candidates with a suitable convex-hull stability and an effective carrier
mass. Screening for two-dimensional-layered cases, we found 58 potential materials
and performed G0W0 calculations on a subset to estimate the prediction uncertainty. As the above DFT methods are still computationally expensive, we developed a high accuracy machine-learning model to prescreen efficient materials and applied it to over a million materials. Our results provide a general framework and universal strategy for the design of high-efficiency solar
cell materials. The data and tools are publicly distributed at: https://www.ctcms.nist.gov/~knc6/JVASP.html, https://www.
ctcms.nist.gov/jarvisml/, https://jarvis.nist.gov/, and https://github.com/usnistgov/jarvis. |
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Wos |
000480826900060 |
Publication Date |
2019-08-13 |
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Abbreviated Series Title |
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Series Issue |
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Edition |
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ISSN |
0897-4756 |
ISBN |
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Additional Links ![sorted by Additional Links field, ascending order (up)](img/sort_asc.gif) |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
9.466 |
Times cited |
6 |
Open Access |
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Notes |
; ; |
Approved |
Most recent IF: 9.466 |
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Call Number |
EMAT @ emat @c:irua:161814 |
Serial |
5291 |
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Permanent link to this record |
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Author |
Bekaert, J.; Petrov, M.; Aperis, A.; Oppeneer, P.M.; Milošević, M.V. |
![goto web page (via DOI) doi](http://nano.uantwerpen.be/nanorefs/img/doi.gif)
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Title |
Hydrogen-induced high-temperature superconductivity in two-dimensional materials : the example of hydrogenated monolayer MgB2 |
Type |
A1 Journal article |
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Year |
2019 |
Publication |
Physical review letters |
Abbreviated Journal |
Phys Rev Lett |
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Volume |
123 |
Issue |
7 |
Pages |
077001 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Hydrogen-based compounds under ultrahigh pressure, such as the polyhydrides H3S and LaH10, superconduct through the conventional electron-phonon coupling mechanism to attain the record critical temperatures known to date. Here we exploit the intrinsic advantages of hydrogen to strongly enhance phonon-mediated superconductivity in a completely different system, namely, a two-dimensional material with hydrogen adatoms. We find that van Hove singularities in the electronic structure, originating from atomiclike hydrogen states, lead to a strong increase of the electronic density of states at the Fermi level, and thus of the electron-phonon coupling. Additionally, the emergence of high-frequency hydrogen-related phonon modes in this system boosts the electron-phonon coupling further. As a concrete example, we demonstrate the effect of hydrogen adatoms on the superconducting properties of monolayer MgB2, by solving the fully anisotropic Eliashberg equations, in conjunction with a first-principles description of the electronic and vibrational states, and their coupling. We show that hydrogenation leads to a high critical temperature of 67 K, which can be boosted to over 100 K by biaxial tensile strain. |
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Wos |
000480611900017 |
Publication Date |
2019-08-14 |
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Series Editor |
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Abbreviated Series Title |
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Series Issue |
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Edition |
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ISSN |
0031-9007 |
ISBN |
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Additional Links ![sorted by Additional Links field, ascending order (up)](img/sort_asc.gif) |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
8.462 |
Times cited |
42 |
Open Access |
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Notes |
; This work was supported by TOPBOF-UAntwerp, Research Foundation-Flanders (FWO), the Swedish Research Council (VR), the Rontgen-Angstrom Cluster, and the EU-COST Action CA16218. J.B. acknowledges support of a postdoctoral fellowship of the FWO. The computational resources and services used for the first principles calculations in this work were provided by the VSC (Flemish Supercomputer Center), funded by the FWO and the Flemish Government-department EWI. Eliashberg theory calculations were supported through the Swedish National Infrastructure for Computing (SNIC). We would also like to acknowledge useful discussions with Bart Partoens, Jacques Tempere, and Matthieu Verstraete. ; |
Approved |
Most recent IF: 8.462 |
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Call Number |
UA @ admin @ c:irua:161816 |
Serial |
5415 |
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Permanent link to this record |
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Author |
Neven, L.; Thiruvottriyur Shanmugam, S.; Rahemi, V.; Trashin, S.; Sleegers, N.; Carrion, E.N.; Gorun, S.M.; De Wael, K. |
![goto web page url](http://nano.uantwerpen.be/nanorefs/img/www.gif)
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Title |
Optimized photoelectrochemical detection of essential drugs bearing phenolic groups |
Type |
A1 Journal article |
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Year |
2019 |
Publication |
Analytical chemistry |
Abbreviated Journal |
Anal Chem |
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Volume |
91 |
Issue |
15 |
Pages |
9962-9969 |
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Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
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Abstract |
The World Health Organization (WHO) model “List of Essential Medicines” includes among indispensable medicines antibacterials and pain and migraine relievers. Monitoring their concentration in the environment, while challenging, is important in the context of antibiotic resistance as well as their production of highly toxic compounds via hydrolysis. Traditional detection methods such as high-performance liquid chromatography (HPLC) or LC combined with tandem mass spectrometry or UV-vis spectroscopy are time-consuming, have a high cost, require skilled operators and are difficult to adapt for field operations. In contrast, (electrochemical) sensors have elicited interest because of their rapid response, high selectivity, and sensitivity as well as potential for on-site detection. Previously, we reported a novel sensor system based on a type II photosensitizer, which combines the advantages of enzymatic sensors (high sensitivity) and photoelectrochemical sensors (easy baseline subtraction). Under red-light illumination, the photosensitizer produces singlet oxygen which oxidizes phenolic compounds present in the sample. The subsequent reduction of the oxidized phenolic compounds at the electrode surface gives rise to a quantifiable photocurrent and leads to the generation of a redox cycle. Herein we report the optimization in terms of pH and applied potential of the photoelectrochemical detection of the hydrolysis product of paracetamol, i.e., 4-aminophenol (4-AP), and two antibacterials, namely, cefadroxil (CFD, beta-lactam antibiotic) and doxycycline (DXC, tetracycline antibiotic). The optimized conditions resulted in a detection limit of 0.2 mu mol L-1 for DXC, but in a 10 times higher sensitivity, 20 nmol L-1, for CFD. An even higher sensitivity, 7 nmol L-1, was noted for 4-AP. |
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Wos |
000480499200086 |
Publication Date |
2019-06-25 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0003-2700; 5206-882x |
ISBN |
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Additional Links ![sorted by Additional Links field, ascending order (up)](img/sort_asc.gif) |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
6.32 |
Times cited |
2 |
Open Access |
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Notes |
; FWO and UA-BOF are acknowledged for financial support. The Center for Functional Materials of Seton Hall University is thanked for support (S.M.G. and E.N.C.). Joren Van Loon is thanked for the graphical abstract. This research was supported by the medium scale research infrastructure funding Hercules funding (SEM). ; |
Approved |
Most recent IF: 6.32 |
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Call Number |
UA @ admin @ c:irua:161831 |
Serial |
5763 |
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Permanent link to this record |
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Author |
Houben, K.; Jochum, J.K.; Lozano, D.P.; Bisht, M.; Menendez, E.; Merkel, D.G.; Ruffer, R.; Chumakov, A., I; Roelants, S.; Partoens, B.; Milošević, M.V.; Peeters, F.M.; Couet, S.; Vantomme, A.; Temst, K.; Van Bael, M.J. |
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Title |
In situ study of the \alpha-Sn to \beta-Sn phase transition in low-dimensional systems : phonon behavior and thermodynamic properties |
Type |
A1 Journal article |
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Year |
2019 |
Publication |
Physical review B |
Abbreviated Journal |
Phys Rev B |
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Volume |
100 |
Issue |
7 |
Pages |
075408 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
The densities of phonon states of thin Sn films on InSb substrates are determined during different stages of the alpha-Sn to beta-Sn phase transition using nuclear inelastic x-ray scattering. The vibrational entropy and internal energy per atom as a function of temperature are obtained by numerical integration of the phonon density of states. The free energy as a function of temperature for the nanoscale samples is compared to the free energy obtained from ab initio calculations of bulk tin in the alpha-Sn and beta-Sn phase. In thin films this phase transition is governed by the interplay between the vibrational behavior of the film (the phase transition is driven by the vibrational entropy) and the stabilizing influence of the substrate (which depends on the film thickness). This brings a deeper understanding of the role of lattice vibrations in the phase transition of nanoscale Sn. |
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Wos |
000478992800005 |
Publication Date |
2019-08-08 |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2469-9969; 2469-9950 |
ISBN |
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Additional Links ![sorted by Additional Links field, ascending order (up)](img/sort_asc.gif) |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.836 |
Times cited |
9 |
Open Access |
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Notes |
; This work was supported by the Research Foundation Flanders (FWO) and the Concerted Research Action (Grant No. GOA14/007). K.H., S.C., D.P.L., and E.M. wish to thank the FWO for financial support. The authors gratefully acknowledge the European Synchrotron Radiation Facility (ESRF) for the granted beam time and the use of the in situ UHV preparation chamber. The authors thank B. Opperdoes for technical support and T. Peissker and R. Lieten for fruitful discussions. ; |
Approved |
Most recent IF: 3.836 |
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Call Number |
UA @ admin @ c:irua:161836 |
Serial |
5416 |
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Permanent link to this record |
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Author |
Hadermann, J.; Palatinus, L. |
![goto web page (via DOI) doi](http://nano.uantwerpen.be/nanorefs/img/doi.gif)
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Title |
Introducton to the special issue on electron crystallography |
Type |
Editorial |
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Year |
2019 |
Publication |
And Materials |
Abbreviated Journal |
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Volume |
75 |
Issue |
4 |
Pages |
462-462 |
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Keywords |
Editorial; Electron microscopy for materials research (EMAT) |
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Wos |
000480512600028 |
Publication Date |
2019-08-05 |
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Abbreviated Series Title |
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Additional Links ![sorted by Additional Links field, ascending order (up)](img/sort_asc.gif) |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
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Times cited |
2 |
Open Access |
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Notes |
; ; |
Approved |
Most recent IF: NA |
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Call Number |
UA @ admin @ c:irua:161845 |
Serial |
5389 |
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Permanent link to this record |
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Author |
Hadermann, J.; Abakumov, A.M. |
![goto web page (via DOI) doi](http://nano.uantwerpen.be/nanorefs/img/doi.gif)
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Title |
Structure solution and refinement of metal-ion battery cathode materials using electron diffraction tomography |
Type |
A1 Journal article |
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Year |
2019 |
Publication |
And Materials |
Abbreviated Journal |
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Volume |
75 |
Issue |
4 |
Pages |
485-494 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
The applicability of electron diffraction tomography to the structure solution and refinement of charged, discharged or cycled metal-ion battery positive electrode (cathode) materials is discussed in detail. As these materials are often only available in very small amounts as powders, the possibility of obtaining single-crystal data using electron diffraction tomography (EDT) provides unique access to crucial information complementary to X-ray diffraction, neutron diffraction and high-resolution transmission electron microscopy techniques. Using several examples, the ability of EDT to be used to detect lithium and refine its atomic position and occupancy, to solve the structure of materials ex situ at different states of charge and to obtain in situ data on structural changes occurring upon electrochemical cycling in liquid electrolyte is discussed. |
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Wos |
000480512600002 |
Publication Date |
2019-08-05 |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISBN |
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Additional Links ![sorted by Additional Links field, ascending order (up)](img/sort_asc.gif) |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
|
Times cited |
2 |
Open Access |
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Notes |
; The following funding is acknowledged: Fonds Wetenschappelijk Onderzoek (grant No. G040116N); Russian Foundation of Basic Research (grant No. 17-03-00370-a). ; |
Approved |
Most recent IF: NA |
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Call Number |
UA @ admin @ c:irua:161846 |
Serial |
5397 |
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Permanent link to this record |
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Author |
Callaert, C.; Bercx, M.; Lamoen, D.; Hadermann, J. |
![goto web page url](http://nano.uantwerpen.be/nanorefs/img/www.gif)
![find record details (via OpenURL) openurl](img/xref.gif)
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Title |
Interstitial defects in the van der Waals gap of Bi2Se3 |
Type |
A1 Journal article |
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Year |
2019 |
Publication |
Acta Crystallographica. Section B: Structural Science, Crystal Engineering and Materials (Online) |
Abbreviated Journal |
Acta Crystallogr B |
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Volume |
75 |
Issue |
4 |
Pages |
717-732 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
Bi<sub>2</sub>Se<sub>3</sub>is a thermoelectric material and a topological insulator. It is slightly conducting in its bulk due to the presence of defects and by controlling the defects different physical properties can be fine tuned. However, studies of the defects in this material are often contradicting or inconclusive. Here, the defect structure of Bi<sub>2</sub>Se<sub>3</sub>is studied with a combination of techniques: high-resolution scanning transmission electron microscopy (HR-STEM), high-resolution energy-dispersive X-ray (HR-EDX) spectroscopy, precession electron diffraction tomography (PEDT), X-ray diffraction (XRD) and first-principles calculations using density functional theory (DFT). Based on these results, not only the observed defects are discussed, but also the discrepancies in results or possibilities across the techniques. STEM and EDX revealed interstitial defects with mainly Bi character in an octahedral coordination in the van der Waals gap, independent of the applied sample preparation method (focused ion beam milling or cryo-crushing). The inherent character of these defects is supported by their observation in the structure refinement of the EDT data. Moreover, the occupancy probability of the defects determined by EDT is inversely proportional to their corresponding DFT calculated formation energies. STEM also showed the migration of some atoms across and along the van der Waals gap. The kinetic barriers calculated using DFT suggest that some paths are possible at room temperature, while others are most probably beam induced. |
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Wos |
000480512600024 |
Publication Date |
2019-08-01 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2052-5206 |
ISBN |
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Additional Links ![sorted by Additional Links field, ascending order (up)](img/sort_asc.gif) |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.032 |
Times cited |
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Open Access |
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Notes |
University of Antwerp, 31445 ; Acknowledgements We thank Artem M. Abakumov for providing the original Bi2Se3 sample and are also very grateful to Christophe Vandevelde for trying repeatedly to get good single crystal X-ray diffraction data out of each of our failed attempts at making an undeformed single crystal. The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center) and the HPC infrastructure of the University of Antwerp (CalcUA), both funded by the FWO-Vlaanderen and the Flemish Government-department EWI. |
Approved |
Most recent IF: 2.032 |
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Call Number |
EMAT @ emat @c:irua:161847 |
Serial |
5295 |
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Permanent link to this record |
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Author |
Van der Paal, J.; Fridman, G.; Bogaerts, A. |
![goto web page (via DOI) doi](http://nano.uantwerpen.be/nanorefs/img/doi.gif)
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Title |
Ceramide cross-linking leads to pore formation: Potential mechanism behind CAP enhancement of transdermal drug delivery |
Type |
A1 Journal article |
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Year |
2019 |
Publication |
Plasma processes and polymers |
Abbreviated Journal |
Plasma Process Polym |
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Volume |
16 |
Issue |
16 |
Pages |
1900122 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
In recent years, cold atmospheric plasma (CAP) has been proposed as a novel method to enhance transdermal drug delivery, while avoiding tissue damage. However, the underlying mechanism for the increasing skin permeability upon CAP treatment is still undefined. We propose a mechanism in which CAP-generated reactive species induce cross-linking of skin lipids, leading to the generation of nanopores, thereby facilitating the permeation of drug molecules. Molecular dynamics simulations support this proposed mechanism. Furthermore, our results indicate that to achieve maximum enhancement of the permeability, the optimal treatment will depend on the exact lipid composition of the skin, as well as on the CAP source used. |
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Corporate Author |
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Place of Publication |
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Language |
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Wos |
000479747500001 |
Publication Date |
2019-07-30 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1612-8850 |
ISBN |
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Additional Links ![sorted by Additional Links field, ascending order (up)](img/sort_asc.gif) |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.846 |
Times cited |
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Open Access |
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Notes |
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Approved |
Most recent IF: 2.846 |
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Call Number |
UA @ admin @ c:irua:161874 |
Serial |
6287 |
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Permanent link to this record |
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Author |
Nakhaee, M.; Yagmurcukardes, M.; Ketabi, S.A.; Peeters, F.M. |
![goto web page (via DOI) doi](http://nano.uantwerpen.be/nanorefs/img/doi.gif)
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Title |
Single-layer structures of a100- and b010-Gallenene : a tight-binding approach |
Type |
A1 Journal article |
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Year |
2019 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal |
Phys Chem Chem Phys |
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Volume |
21 |
Issue |
28 |
Pages |
15798-15804 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Using the simplified linear combination of atomic orbitals (LCAO) method in combination with ab initio calculations, we construct a tight-binding (TB) model for two different crystal structures of monolayer gallium: a(100)- and b(010)-Gallenene. The analytical expression for the Hamiltonian and numerical results for the overlap matrix elements between different orbitals of the Ga atoms and for the Slater and Koster (SK) integrals are obtained. We find that the compaction of different structures affects significantly the formation of the orbitals. The results for a(100)-Gallenene can be very well explained with an orthogonal basis set, while for b(010)-Gallenene we have to assume a non-orthogonal basis set in order to construct the TB model. Moreover, the transmission properties of nanoribbons of both monolayers oriented along the AC and ZZ directions are also investigated and it is shown that both AC- and ZZ-b(010)-Gallenene nanoribbons exhibit semiconducting behavior with zero transmission while those of a(100)-Gallenene nanoribbons are metallic. |
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Corporate Author |
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Thesis |
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Place of Publication |
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Language |
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Wos |
000476603700057 |
Publication Date |
2019-06-27 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1463-9076; 1463-9084 |
ISBN |
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Additional Links ![sorted by Additional Links field, ascending order (up)](img/sort_asc.gif) |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
4.123 |
Times cited |
14 |
Open Access |
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Notes |
; This work is supported by the Methusalem program of the Flemish government and the FLAG-ERA project TRANS-2D-TMD. This work is supported by the Flemish Science Foundation (FWO-Vl) by a post-doctoral fellowship (M. Y.). M. N. is partially supported by BFO (Uantwerpen). ; |
Approved |
Most recent IF: 4.123 |
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Call Number |
UA @ admin @ c:irua:161881 |
Serial |
5427 |
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Permanent link to this record |
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Author |
Abdullah, H.M.; da Costa, D.R.; Bahlouli, H.; Chaves, A.; Peeters, F.M.; Van Duppen, B. |
![goto web page (via DOI) doi](http://nano.uantwerpen.be/nanorefs/img/doi.gif)
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Title |
Electron collimation at van der Waals domain walls in bilayer graphene |
Type |
A1 Journal article |
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Year |
2019 |
Publication |
Physical review B |
Abbreviated Journal |
Phys Rev B |
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Volume |
100 |
Issue |
4 |
Pages |
045137 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
We show that a domain wall separating single-layer graphene and AA-stacked bilayer graphene (AA-BLG) can be used to generate highly collimated electron beams which can be steered by a magnetic field. Two distinct configurations are studied, namely, locally delaminated AA-BLG and terminated AA-BLG whose terminal edge types are assumed to be either zigzag or armchair. We investigate the electron scattering using semiclassical dynamics and verify the results independently with wave-packet dynamics simulations. We find that the proposed system supports two distinct types of collimated beams that correspond to the lower and upper cones in AA-BLG. Our computational results also reveal that collimation is robust against the number of layers connected to AA-BLG and terminal edges. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000477892800005 |
Publication Date |
2019-07-29 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2469-9969; 2469-9950 |
ISBN |
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Additional Links ![sorted by Additional Links field, ascending order (up)](img/sort_asc.gif) |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.836 |
Times cited |
12 |
Open Access |
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Notes |
; H.M.A. and H.B. acknowledge the support of King Fahd University of Petroleum and Minerals under research group Project No. RG181001. D.R.C and A.C. were financially supported by the Brazilian Council for Research (CNPq) and CAPES foundation. B.V.D. is supported by a postdoctoral fellowship by the Research Foundation Flanders (FWO-Vl). ; |
Approved |
Most recent IF: 3.836 |
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Call Number |
UA @ admin @ c:irua:161887 |
Serial |
5410 |
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Permanent link to this record |
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Author |
Menezes, R.M.; Neto, J.F.S.; de Souza Silva, C.C.; Milošević, M.V. |
![goto web page (via DOI) doi](http://nano.uantwerpen.be/nanorefs/img/doi.gif)
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Title |
Manipulation of magnetic skyrmions by superconducting vortices in ferromagnet-superconductor heterostructures |
Type |
A1 Journal article |
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Year |
2019 |
Publication |
Physical review B |
Abbreviated Journal |
Phys Rev B |
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Volume |
100 |
Issue |
1 |
Pages |
014431 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Dynamics of magnetic skyrmions in hybrid ferromagnetic films harbors interesting physical phenomena and holds promise for technological applications. In this work, we discuss the behavior of magnetic skyrmions when coupled to superconducting vortices in a ferromagnet-superconductor heterostructure. We use numerical simulations and analytic arguments within London and Thiele formalisms to reveal broader possibilities for manipulating the skyrmion-vortex dynamic correlations in the hybrid system, that are not possible in its separated constituents. We explore the thresholds of particular dynamic phases, and quantify the phase diagram as a function of the relevant material parameters, applied current, and induced magnetic torques. Finally, we demonstrate the broad and precise tunability of the skyrmion Hall angle in the presence of vortices, with respect to currents applied to either or both the superconductor and the ferromagnet within the heterostructure. |
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Place of Publication |
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Wos |
000477883500004 |
Publication Date |
2019-07-29 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2469-9969; 2469-9950 |
ISBN |
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Additional Links ![sorted by Additional Links field, ascending order (up)](img/sort_asc.gif) |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.836 |
Times cited |
17 |
Open Access |
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Notes |
; This work was supported by the Research Foundation – Flanders (FWO-Vlaanderen) and Brazilian Agencies Fundacao de Amparo a Ciencia e Tecnologia do Estado de Pernambuco (FACEPE, under Grant No. APQ-0198-1.05/14), Coordenacao de Aperfeicoamento de Pessoal de Nivel Superior (CAPES), and Conselho Nacional de Desenvolvimento Cientifico e Tecnologico (CNPq). ; |
Approved |
Most recent IF: 3.836 |
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Call Number |
UA @ admin @ c:irua:161890 |
Serial |
5421 |
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Permanent link to this record |
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Author |
Yagmurcukardes, M. |
![goto web page (via DOI) doi](http://nano.uantwerpen.be/nanorefs/img/doi.gif)
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Title |
Monolayer fluoro-InSe : formation of a thin monolayer via fluorination of InSe |
Type |
A1 Journal article |
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Year |
2019 |
Publication |
Physical review B |
Abbreviated Journal |
Phys Rev B |
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Volume |
100 |
Issue |
2 |
Pages |
024108 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
By performing density functional theory-based first-principles calculations, the formation of a thin monolayer structure, namely InSeF, via fluorination of monolayer InSe is predicted. It is shown that strong interaction of F and In atoms leads to the detachment of In-Se layers in monolayer InSe and 1T-like monolayer InSeF structure is formed. Monolayer InSeF is found to be dynamically stable in terms of its phonon band dispersions. In addition, its Raman spectrum is shown to exhibit totally distinctive features as compared to monolayer InSe. The electronic band dispersions reveal that monolayer InSeF is a direct gap semiconductor whose valence and conduction band edges reside at the Gamma point. Moreover, the orientation-dependent linear elastic properties of monolayer InSeF are investigated in terms of the in-plane stiffness and Poisson ratio. It is found that monolayer InSeF displays strong in-plane anisotropy in elastic constants and it is slightly softer material as compared to monolayer InSe. Overall, it is proposed that a thin, direct gap semiconducting monolayer InSeF can be formed by full fluorination of monolayer InSe as a new member of the two-dimensional family. |
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Place of Publication |
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Wos |
000477885700003 |
Publication Date |
2019-07-29 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2469-9969; 2469-9950 |
ISBN |
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Additional Links ![sorted by Additional Links field, ascending order (up)](img/sort_asc.gif) |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.836 |
Times cited |
9 |
Open Access |
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Notes |
; Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure). This work is supported by the Flemish Science Foundation (FWO-Vl) by a postdoctoral fellowship (M.Y.). ; |
Approved |
Most recent IF: 3.836 |
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Call Number |
UA @ admin @ c:irua:161891 |
Serial |
5423 |
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Permanent link to this record |
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Author |
Yagmurcukardes, M.; Sevik, C.; Peeters, F.M. |
![goto web page (via DOI) doi](http://nano.uantwerpen.be/nanorefs/img/doi.gif)
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Title |
Electronic, vibrational, elastic, and piezoelectric properties of monolayer Janus MoSTe phases: A first-principles study |
Type |
A1 Journal article |
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Year |
2019 |
Publication |
Physical review B |
Abbreviated Journal |
Phys Rev B |
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Volume |
100 |
Issue |
4 |
Pages |
045415 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
By performing density functional theory based first-principles calculations, the electronic, vibrational, elastic, and piezoelectric properties of two dynamically stable crystal phases of monolayer Janus MoSTe, namely 1H-MoSTe and 1T'-MoSTe, are investigated. Vibrational frequency analysis reveals that the other possible crystal structure, 1T-MoSTe, of this Janus monolayer does not exhibit dynamical stability. The 1H-MoSTe phase is found to be an indirect band-gap semiconductor while 1T'-MoSTe is predicted as small-gap semiconductor. Notably, in contrast to the direct band-gap nature of monolayers 1H-MoS2 and 1H-MoTe2, 1H-MoSTe is found to be an indirect gap semiconductor driven by the induced surface strains on each side of the structure. The calculated Raman spectrum of each structure shows unique character enabling us to clearly distinguish the stable crystal phases via Raman measurements. The systematic piezoelectric stress and strain coefficient analysis reveals that out-of-plane piezoelectricity appears in 1H-MoSTe and the noncentral symmetric 1T'-MoSTe has large piezoelectric coefficients. Static total-energy calculations show clearly that the formation of 1T'-MoSTe is feasible by using 1T'-MoTe2 as a basis monolayer. Therefore, we propose that the Janus MoSTe structure can be fabricated in two dynamically stable phases which possess unique electronic, dynamical, and piezoelectric properties. |
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Place of Publication |
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Language |
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Wos |
000476687800003 |
Publication Date |
2019-07-19 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2469-9969; 2469-9950 |
ISBN |
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Additional Links ![sorted by Additional Links field, ascending order (up)](img/sort_asc.gif) |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.836 |
Times cited |
128 |
Open Access |
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Notes |
; Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure). This work was supported by the Flemish Science Foundation (FWO-Vl) by a postdoctoral fellowship (M.Y.). ; |
Approved |
Most recent IF: 3.836 |
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Call Number |
UA @ admin @ c:irua:161899 |
Serial |
5411 |
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Permanent link to this record |
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Author |
Nerl, H.C.; Pokle, A.; Jones, L.; Müller‐Caspary, K.; Bos, K.H.W.; Downing, C.; McCarthy, E.K.; Gauquelin, N.; Ramasse, Q.M.; Lobato, I.; Daly, D.; Idrobo, J.C.; Van Aert, S.; Van Tendeloo, G.; Sanvito, S.; Coleman, J.N.; Cucinotta, C.S.; Nicolosi, V. |
![goto web page url](http://nano.uantwerpen.be/nanorefs/img/www.gif)
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Title |
Self‐Assembly of Atomically Thin Chiral Copper Heterostructures Templated by Black Phosphorus |
Type |
A1 Journal article |
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Year |
2019 |
Publication |
Advanced functional materials |
Abbreviated Journal |
Adv Funct Mater |
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Volume |
29 |
Issue |
37 |
Pages |
1903120 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
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Abstract |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Wos |
000478478400001 |
Publication Date |
2019-07-17 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1616-301X |
ISBN |
|
Additional Links ![sorted by Additional Links field, ascending order (up)](img/sort_asc.gif) |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
12.124 |
Times cited |
1 |
Open Access |
OpenAccess |
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Notes |
European Research Council, 2DNanoCaps TC2D CoG 3D2DPrint CoG Picometrics grant agreement No. 770887; Engineering and Physical Sciences Research Council, EP/P033555/1 EP/R029431 ; Science Foundation Ireland, HPC1600932 ; |
Approved |
Most recent IF: 12.124 |
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Call Number |
EMAT @ emat @c:irua:161901 |
Serial |
5362 |
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Permanent link to this record |
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Author |
Clima, S.; Garbin, D.; Devulder, W.; Keukelier, J.; Opsomer, K.; Goux, L.; Kar, G.S.; Pourtois, G. |
![goto web page (via DOI) doi](http://nano.uantwerpen.be/nanorefs/img/doi.gif)
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Title |
Material relaxation in chalcogenide OTS SELECTOR materials |
Type |
A1 Journal article |
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Year |
2019 |
Publication |
Microelectronic engineering |
Abbreviated Journal |
Microelectron Eng |
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Volume |
215 |
Issue |
215 |
Pages |
110996 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
Nature of the mobility-gap states in amorphous Ge-rich Ge50Se50 was found to be related to homopolar Ge bonds in the chains/clusters of Ge atoms. Threshold switching material suffers Ge-Ge bond concentration drift during material ageing, which can explain the observed reliability of the aGe(50)Se(50) selector devices. Strong Ge-N bonds were introduced to alleviate the observed instability. |
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Corporate Author |
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Thesis |
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Place of Publication |
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Editor |
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Language |
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Wos |
000480665600008 |
Publication Date |
2019-05-21 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Edition |
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ISSN |
0167-9317 |
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Additional Links ![sorted by Additional Links field, ascending order (up)](img/sort_asc.gif) |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
1.806 |
Times cited |
1 |
Open Access |
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Notes |
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Approved |
Most recent IF: 1.806 |
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Call Number |
UA @ admin @ c:irua:161905 |
Serial |
6308 |
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Permanent link to this record |
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Author |
Crippa, F.; Rodriguez-Lorenzo, L.; Hua, X.; Goris, B.; Bals, S.; Garitaonandia, J.S.; Balog, S.; Burnand, D.; Hirt, A.M.; Haeni, L.; Lattuada, M.; Rothen-Rutishauser, B.; Petri-Fink, A. |
![goto web page (via DOI) doi](http://nano.uantwerpen.be/nanorefs/img/doi.gif)
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Title |
Phase transformation of superparamagnetic iron oxide nanoparticles via thermal annealing : implications for hyperthermia applications |
Type |
A1 Journal article |
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Year |
2019 |
Publication |
ACS applied nano materials |
Abbreviated Journal |
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Volume |
2 |
Issue |
2 |
Pages |
4462-4470 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
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Abstract |
Magnetic hyperthermia has the potential to play an important role in cancer therapy and its efficacy relies on the nanomaterials selected. Superparamagnetic iron oxide nanoparticles (SPIONs) are excellent candidates due to the ability of producing enough heat to kill tumor cells by thermal ablation. However, their heating properties depend strongly on crystalline structure and size, which may not be controlled and tuned during the synthetic process; therefore, a postprocessing is needed. We show how thermal annealing can be simultaneously coupled with ligand exchange to stabilize the SPIONs in polar solvents and to modify their crystal structure, which improves hyperthermia behavior. Using high-resolution transmission electron microscopy, X-ray diffraction, Mossbauer spectroscopy, vibrating sample magnetometry, and lock-in thermography, we systematically investigate the impact of size and ligand exchange procedure on crystallinity, their magnetism, and heating ability. We describe a valid and simple approach to optimize SPIONs for hyperthermia by carefully controlling the size, colloidal stability, and crystallinity. |
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000477917700048 |
Publication Date |
2019-06-27 |
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Additional Links ![sorted by Additional Links field, ascending order (up)](img/sort_asc.gif) |
UA library record; WoS full record; WoS citing articles |
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Times cited |
18 |
Open Access |
Not_Open_Access |
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Notes |
; This work was supported by the Swiss National Science Foundation through the National Center of Competence in Research Bio-Inspired Materials, the Adolphe Merkle Foundation, the University of Fribourg, and the European Society for Molecular Imaging (Grant E141200643). ; |
Approved |
Most recent IF: NA |
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Call Number |
UA @ admin @ c:irua:161927 |
Serial |
5393 |
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Permanent link to this record |
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Author |
Smolders, S.; Willhammar, T.; Krajnc, A.; Şentosun, K.; Wharmby, M.T.; Lomachenko, K.A.; Bals, S.; Mali, G.; Roeffaers, M.B.J.; De Vos, D.E.; Bueken, B. |
![goto web page (via DOI) doi](http://nano.uantwerpen.be/nanorefs/img/doi.gif)
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Title |
A titanium(IV)-based metal-organic framework featuring defect-rich Ti-O sheets as an oxidative desulfurization catalyst |
Type |
A1 Journal article |
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Year |
2019 |
Publication |
Angewandte Chemie: international edition in English |
Abbreviated Journal |
Angew Chem Int Edit |
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Volume |
58 |
Issue |
58 |
Pages |
9160-9165 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
While titanium-based metal-organic frameworks (MOFs) have been widely studied for their (photo) catalytic potential, only a few Ti-IV MOFs have been reported owing to the high reactivity of the employed titanium precursors. The synthesis of COK-47 is now presented, the first Ti carboxylate MOF based on sheets of (TiO6)-O-IV octahedra, which can be synthesized with a range of different linkers. COK-47 can be synthesized as an inherently defective nanoparticulate material, rendering it a highly efficient catalyst for the oxidation of thiophenes. Its structure was determined by continuous rotation electron diffraction and studied in depth by X-ray total scattering, EXAFS, and solid-state NMR. Furthermore, its photoactivity was investigated by electron paramagnetic resonance and demonstrated by catalytic photodegradation of rhodamine 6G. |
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Wos |
000476691200034 |
Publication Date |
2019-05-06 |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1433-7851; 0570-0833 |
ISBN |
|
Additional Links ![sorted by Additional Links field, ascending order (up)](img/sort_asc.gif) |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
11.994 |
Times cited |
97 |
Open Access |
Not_Open_Access |
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Notes |
; S.S., B.B., and D.E.D.V. gratefully acknowledge the FWO for funding (Aspirant grant, postdoctoral grant, project funding). T.W. acknowledges a grant from the Swedish research council (VR, 2014-06948). He acknowledges financial support from the Knut and Alice Wallenberg Foundation through the project grant 3DEM-NATUR (no. 2012.0112) as well as for purchasing the TEMs. A.K. and G.M. acknowledge the financial support from the Slovenian Research Agency (research core funding No. P1-0021 and project No. N1-0079). We thank beamline I15-1 (XPDF), Diamond Light Source, for collection of X-ray total scattering data as part of the in-house research program (M.T.W.). A. Venier and O. Mathon are kindly acknowledged for the help during the XAS experiment at BM23 beamline of ESRF. We thank C. Lamberti and L. Braglia for providing the reference EXAFS spectrum of anatase. ; |
Approved |
Most recent IF: 11.994 |
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Call Number |
UA @ admin @ c:irua:161932 |
Serial |
5382 |
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Permanent link to this record |
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Author |
Bafekry, A.; Ghergherehchi, M.; Shayesteh, S.F. |
![goto web page (via DOI) doi](http://nano.uantwerpen.be/nanorefs/img/doi.gif)
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Title |
Tuning the electronic and magnetic properties of antimonene nanosheets via point defects and external fields: first-principles calculations |
Type |
A1 Journal article |
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Year |
2019 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal |
Phys Chem Chem Phys |
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Volume |
21 |
Issue |
20 |
Pages |
10552-10566 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Defects are inevitably present in materials, and their existence in a material strongly affects its fundamental physical properties. We have systematically investigated the effects of surface adsorption, substitutional impurities, defect engineering, an electric field and strain engineering on the structural, electronic and magnetic properties of antimonene nanosheets, using spin-polarized density functional calculations based on first-principles. The adsorption or substitution of atoms can locally modify the atomic and electronic structures as well as induce a variety of electronic behaviors including metal, half-metal, ferromagnetic metal, dilute magnetic semiconductor and spin-glass semiconductor. Our calculations show that the presence of typical defects (vacancies and Stone-Wales defect) in antimonene affects the geometrical symmetry as well as the band gap in the electronic band structure and induces magnetism to antimonene. Moreover, by applying an external electric field and strain (uniaxial and biaxial), the electronic structure of antimonene can be easily modified. The calculation results presented in this paper provide a fundamental insight into the tunable nature of the electronic properties of antimonene, supporting its promise for use in future applications. |
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Wos |
000476561000031 |
Publication Date |
2019-04-25 |
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ISSN |
1463-9076; 1463-9084 |
ISBN |
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Additional Links ![sorted by Additional Links field, ascending order (up)](img/sort_asc.gif) |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
4.123 |
Times cited |
17 |
Open Access |
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Notes |
; ; |
Approved |
Most recent IF: 4.123 |
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Call Number |
UA @ admin @ c:irua:161945 |
Serial |
5430 |
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Permanent link to this record |
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Author |
Cautaerts, N. |
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Title |
Nanoscale study of ageing and irradiation induced precipitates in the DIN 1.4970 alloy |
Type |
Doctoral thesis |
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Year |
2019 |
Publication |
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Abbreviated Journal |
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Volume |
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Issue |
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Pages |
306 p. |
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Keywords |
Doctoral thesis; Electron microscopy for materials research (EMAT) |
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Additional Links ![sorted by Additional Links field, ascending order (up)](img/sort_asc.gif) |
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Most recent IF: NA |
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Call Number |
UA @ admin @ c:irua:161997 |
Serial |
5392 |
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Permanent link to this record |
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Author |
Vieira De Castro, L. |
![find record details (via OpenURL) openurl](img/xref.gif)
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Title |
Properties of quasi particles on two dimensional materials and related structures |
Type |
Doctoral thesis |
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Year |
2019 |
Publication |
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Abbreviated Journal |
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Volume |
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Issue |
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Pages |
79 p. |
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Doctoral thesis; Condensed Matter Theory (CMT) |
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Additional Links ![sorted by Additional Links field, ascending order (up)](img/sort_asc.gif) |
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Most recent IF: NA |
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Call Number |
UA @ admin @ c:irua:161999 |
Serial |
5424 |
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Permanent link to this record |
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Author |
Heyne, M.H. |
![find record details (via OpenURL) openurl](img/xref.gif)
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Title |
Chemistry and plasma physics challenges for 2D materials technology |
Type |
Doctoral thesis |
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Year |
2019 |
Publication |
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Abbreviated Journal |
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Volume |
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Issue |
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Pages |
167 p. |
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Keywords |
Doctoral thesis; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
Transition-metal dichalcogenides such as MoS2 or WS2 are semiconducting materials with a layered structure. One single layer consists of a plane of metal atoms terminated on the top and bottom by the chalcogen atoms sulfur, selenium, or tellurium. These layers show strong in-plane covalent bonding, whereas the Van-der-Waals bonds in between adjacent layers are weak. Those weak bonds allow the microcleavage and extraction of a monolayer. Transistors built on such monolayer nanosheets are promising due to high electrostatic controllability in comparison to a bulk semiconductor. This is important for fast switching speed and low-power consumption in the OFF-state. Nonetheless, prototypes of such nanosheet transistors show non-idealities due to the fabrication process. Closed films on a large area cannot be obtained by mechanical exfoliation from mm-sized crystals. For wafer-level processing, synthetic growth methods are needed. It is a challenge to obtain a few layer thick crystals with large lateral grains or even without grain boundaries with synthetic growth techniques. This requires pre-conditioned monocrystalline substrates, high-temperature deposition, and polymer-assisted transfer to other target substrates after the growth. Such transfer is a source of cracks in the film and degrades the layers' promising properties by residual polymer from the bond material. Apart from transfer, patterning of the stacked 2D layers is necessary to build devices. The patterning of a 2D material itself or another material on top of it is challenging. The integration of the nanosheets into miniaturized devices cannot be done by conventional continuous-wave dry etching techniques due to the absence of etch stop layers and the vulnerability of these thin layers. To eliminate these issues in growth and integration, we explored the deposition methods on wafer-level and low-damage integration schemes. To this end, we studied the growth of MoS2 by a hybrid physical-chemical vapor deposition for which metal layers were deposited and subsequently sulfurized in H2S to obtain large area 2D layers. The impact of sulfurization temperature, time, partial H2S pressure, and H2 addition on the stoichiometry, crystallinity, and roughness were explored. Furthermore, a selective low-temperature deposition and conversion process at 450 °C for WS2 by the precursors WF6, H2S, and Si was considered. Si was used as a reducing agent for WF6 to deposit thin W films and H2S sulfurized this film in situ. The impact of the reducing agent amount, its surface condition, the temperature window, and the necessary time for the conversion of Si into W and W into WS2 were studied. Further quality improvement strategies on the WS2 were implemented by using extra capping layers in combination with annealing. Capping layers such as Ni and Co for metal-induced crystallization were compared to dielectric capping layers. The impact of the metal capping layer and its thickness on the recrystallization was evaluated. The dielectric capping layer's property to suppress sulfur loss under high temperature was explored. The annealings, which were done by rapid thermal annealing and nanosecond laser annealing, were discussed. Eventually, the fabrication of a heterostack with a MoS2 base layer and selectively grown WS2 was studied. Atomic layer etching was identified as attractive technique to remove the solid precursor Si from MoS2 in a layer-by-layer fashion. The in-situ removal of native SiO2 and the impact towards MoS2 was determined. The created patterned Si on MoS2 was then converted into patterned WS2 on MoS2 by the selective WF6/H2S process developed earlier. This procedure offers an attractive, scalable way to enable the fabrication of 2D devices with CMOS-compatible processes and contributes essential progress in the field 2D materials technology. |
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no |
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Call Number |
UA @ admin @ c:irua:162027 |
Serial |
7662 |
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Permanent link to this record |
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Author |
Biscop,; Lin,; Boxem,; Loenhout,; Backer,; Deben,; Dewilde,; Smits,; Bogaerts, |
![goto web page (via DOI) doi](http://nano.uantwerpen.be/nanorefs/img/doi.gif)
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Title |
Influence of Cell Type and Culture Medium on Determining Cancer Selectivity of Cold Atmospheric Plasma Treatment |
Type |
A1 Journal article |
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Year |
2019 |
Publication |
Cancers |
Abbreviated Journal |
Cancers |
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Volume |
11 |
Issue |
9 |
Pages |
1287 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT); Center for Oncological Research (CORE) |
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Abstract |
Increasing the selectivity of cancer treatments is attractive, as it has the potential to reduce side-effects of therapy. Cold atmospheric plasma (CAP) is a novel cancer treatment that disrupts the intracellular oxidative balance. Several reports claim CAP treatment to be selective, but retrospective analysis of these studies revealed discrepancies in several biological factors and culturing methods. Before CAP can be conclusively stated as a selective cancer treatment, the importance of these factors must be investigated. In this study, we evaluated the influence of the cell type, cancer type, and cell culture medium on direct and indirect CAP treatment. Comparison of cancerous cells with their non-cancerous counterparts was performed under standardized conditions to determine selectivity of treatment. Analysis of seven human cell lines (cancerous: A549, U87, A375, and Malme-3M; non-cancerous: BEAS-2B, HA, and HEMa) and five different cell culture media (DMEM, RPMI1640, AM, BEGM, and DCBM) revealed that the tested parameters strongly influence indirect CAP treatment, while direct treatment was less affected. Taken together, the results of our study demonstrate that cell type, cancer type, and culturing medium must be taken into account before selectivity of CAP treatment can be claimed and overlooking these parameters can easily result in inaccurate conclusions of selectivity. |
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Wos |
000489719000072 |
Publication Date |
2019-09-01 |
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Abbreviated Series Title |
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Edition |
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ISSN |
2072-6694 |
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Additional Links ![sorted by Additional Links field, ascending order (up)](img/sort_asc.gif) |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
|
Times cited |
9 |
Open Access |
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Notes |
the Research Foundation Flanders, 12S9218N – ; Universiteit Antwerpen, – ; |
Approved |
Most recent IF: NA |
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Call Number |
PLASMANT @ plasmant @c:irua:162097 |
Serial |
5360 |
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Permanent link to this record |
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Author |
Fatermans, J. |
![find record details (via OpenURL) openurl](img/xref.gif)
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Title |
Quantitative atom detection from atomic-resolution transmission electron microscopy images |
Type |
Doctoral thesis |
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Year |
2019 |
Publication |
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Abbreviated Journal |
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Volume |
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Issue |
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Pages |
155 p. |
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Keywords |
Doctoral thesis; Electron microscopy for materials research (EMAT) |
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Additional Links ![sorted by Additional Links field, ascending order (up)](img/sort_asc.gif) |
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Most recent IF: NA |
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Call Number |
UA @ admin @ c:irua:162101 |
Serial |
5394 |
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Permanent link to this record |
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Author |
Vanmeert, M.; Razzokov, J.; Mirza, M.U.; Weeks, S.D.; Schepers, G.; Bogaerts, A.; Rozenski, J.; Froeyen, M.; Herdewijn, P.; Pinheiro, V.B.; Lescrinier, E. |
![goto web page (via DOI) doi](http://nano.uantwerpen.be/nanorefs/img/doi.gif)
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Title |
Rational design of an XNA ligase through docking of unbound nucleic acids to toroidal proteins |
Type |
A1 Journal article |
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Year |
2019 |
Publication |
Nucleic acids research |
Abbreviated Journal |
Nucleic Acids Res |
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Volume |
47 |
Issue |
13 |
Pages |
7130-7142 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
Xenobiotic nucleic acids (XNA) are nucleic acid analogues not present in nature that can be used for the storage of genetic information. In vivo XNA applications could be developed into novel biocontainment strategies, but are currently limited by the challenge of developing XNA processing enzymes such as polymerases, ligases and nucleases. Here, we present a structure-guided modelling-based strategy for the rational design of those enzymes essential for the development of XNA molecular biology. Docking of protein domains to unbound double-stranded nucleic acids is used to generate a first approximation of the extensive interaction of nucleic acid processing enzymes with their substrate. Molecular dynamics is used to optimise that prediction allowing, for the first time, the accurate prediction of how proteins that form toroidal complexes with nucleic acids interact with their substrate. Using the Chlorella virus DNA ligase as a proof of principle, we recapitulate the ligase's substrate specificity and successfully predict how to convert it into an XNA-templated XNA ligase. |
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Wos |
000490556600047 |
Publication Date |
2019-07-26 |
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ISSN |
0305-1048 |
ISBN |
|
Additional Links ![sorted by Additional Links field, ascending order (up)](img/sort_asc.gif) |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
10.162 |
Times cited |
1 |
Open Access |
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Notes |
European Research Council, FP7/2007-2013 ERC-2012-ADG 20120216/320683 ; KU Leuven, OT/14/128 ; Biotechnology and Biosciences Research Council, BB/N01023X/1 BB/N010221/1 ; Authors are grateful to Prof. Dr A.M.J.J. (Alexandre) Bonvin from the University of Utrecht and the WeNMR institute for his expert contribution. We have greatly benefited from discussions and help from numerous postdocs over the years (in particular, Dr E. Groaz, Dr E. Eremeeva, Dr J. Masschelein, Dr S. Xiaoping and Dr M. Renders) as well as graduate student D. Kestemont and undergraduate student M. Abdel Fattah Ismail. We express our gratitude to L. Margamuljana for helpful discussions and excellent technical assistance on in vitro experiments. |
Approved |
Most recent IF: 10.162 |
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Call Number |
PLASMANT @ plasmant @c:irua:162105 |
Serial |
5359 |
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Author |
Bekeschus, S.; Freund, E.; Spadola, C.; Privat-Maldonado, A.; Hackbarth, C.; Bogaerts, A.; Schmidt, A.; Wende, K.; Weltmann, K.-D.; von Woedtke, T.; Heidecke, C.-D.; Partecke, L.-I.; Käding, A. |
![goto web page (via DOI) doi](http://nano.uantwerpen.be/nanorefs/img/doi.gif)
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Title |
Risk Assessment of kINPen Plasma Treatment of Four Human Pancreatic Cancer Cell Lines with Respect to Metastasis |
Type |
A1 Journal article |
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Year |
2019 |
Publication |
Cancers |
Abbreviated Journal |
Cancers |
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Volume |
11 |
Issue |
9 |
Pages |
1237 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
Cold physical plasma has limited tumor growth in many preclinical models and is, therefore, suggested as a putative therapeutic option against cancer. Yet, studies investigating the cells’ metastatic behavior following plasma treatment are scarce, although being of prime importance to evaluate the safety of this technology. Therefore, we investigated four human pancreatic cancer cell lines for their metastatic behavior in vitro and in chicken embryos (in ovo). Pancreatic cancer was chosen as it is particularly metastatic to the peritoneum and systemically, which is most predictive for outcome. In vitro, treatment with the kINPen plasma jet reduced pancreatic cancer cell activity and viability, along with unchanged or decreased motility. Additionally, the expression of adhesion markers relevant for metastasis was down-regulated, except for increased CD49d. Analysis of 3D tumor spheroid outgrowth showed a lack of plasma-spurred metastatic behavior. Finally, analysis of tumor tissue grown on chicken embryos validated the absence of an increase of metabolically active cells physically or chemically detached with plasma treatment. We conclude that plasma treatment is a safe and promising therapeutic option and that it does not promote metastatic behavior in pancreatic cancer cells in vitro and in ovo. |
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Wos |
000489719000022 |
Publication Date |
2019-08-23 |
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2072-6694 |
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Additional Links ![sorted by Additional Links field, ascending order (up)](img/sort_asc.gif) |
UA library record; WoS full record; WoS citing articles |
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Times cited |
4 |
Open Access |
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Notes |
The authors acknowledge that this work was supported by grants funded by the German Federal Ministry of Education and Research (BMBF), grant number 03Z22DN11. We want to thank the Research Foundation – Flanders (FWO) for providing funding to APM under the “long stay abroad” scheme (grant code V415618N). APM and AB acknowledge financial support from the Methusalem project. Technical support by Felix Niessner and Antje Janetzko is gratefully acknowledged. |
Approved |
Most recent IF: NA |
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Call Number |
PLASMANT @ plasmant @c:irua:162106 |
Serial |
5357 |
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Author |
Keunecke, M.; Lyzwa, F.; Schwarzbach, D.; Roddatis, V.; Gauquelin, N.; Müller-Caspary, K.; Verbeeck, J.; Callori, S.J.; Klose, F.; Jungbauer, M.; Moshnyaga, V. |
![goto web page (via DOI) doi](http://nano.uantwerpen.be/nanorefs/img/doi.gif)
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Title |
High-TCInterfacial Ferromagnetism in SrMnO3/LaMnO3Superlattices |
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A1 Journal article |
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2019 |
Publication |
Advanced functional materials |
Abbreviated Journal |
Adv. Funct. Mater. |
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1808270 |
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A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
Heterostructures of strongly correlated oxides demonstrate various intriguing and potentially useful interfacial phenomena. LaMnO3/SrMnO3 superlattices are presented showcasing a new high‐temperature ferromagnetic phase with Curie temperature, TC ≈360 K, caused by electron transfer from the surface of the LaMnO3 donor layer into the neighboring SrMnO3 acceptor layer. As a result, the SrMnO3 (top)/LaMnO3 (bottom) interface shows an enhancement of the magnetization as depth‐profiled by polarized neutron reflectometry. The length scale of charge transfer, λTF ≈2 unit cells, is obtained from in situ growth monitoring by optical ellipsometry, supported by optical simulations, and further confirmed by high resolution electron microscopy and spectroscopy. A model of the inhomogeneous distribution of electron density in LaMnO3/SrMnO3 layers along the growth direction is concluded to account for a complex interplay between ferromagnetic and antiferromagnetic layers in superlattices. |
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000535358900008 |
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2019-02-10 |
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1616301X |
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Additional Links ![sorted by Additional Links field, ascending order (up)](img/sort_asc.gif) |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
15.621 |
Times cited |
26 |
Open Access |
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Notes |
The authors thank EU FP7 Framework (Project IFOX) and DFG (SFB 1073, TP B04, A02, Z02) for the financial support. J.V., K.M.C and N.G. acknowledge funding through the GOA project “Solarpaint” of the University of Antwerp and from the FWO project G.0044.13N (Charge ordering). The microscope used in this work was partly funded by the Hercules Fund from the Flemish Government. The PNR experiment was funded by the Australian Nuclear Science and Technology Organization (proposal number P3985). |
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Most recent IF: NA |
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EMAT @ emat @UA @ admin @ c:irua:162108 |
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5294 |
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