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	Author	Hinterding, S.O.M.; Berends, A.C.; Kurttepeli, M.; Moret, M.-E.; Meeldijk, J.D.; Bals, S.; van der Stam, W.; de Donega, C.M.
	Title	Tailoring Cu⁺ for Ga³⁺ cation exchange in Cu_2-xS and CuInS₂ nanocrystals by controlling the Ga precursor chemistry			Type	A1 Journal article
	Year	2019	Publication	ACS nano	Abbreviated Journal	Acs Nano
	Volume	13	Issue	13	Pages	12880-12893
	Keywords	A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
	Abstract	Nanoscale cation exchange (CE) has resulted in colloidal nanomaterials that are unattainable by direct synthesis methods. Aliovalent CE is complex and synthetically challenging because the exchange of an unequal number of host and guest cations is required to maintain charge balance. An approach to control aliovalent CE reactions is the use of a single reactant to both supply the guest cation and extract the host cation. Here, we study the application of GaCl3-L complexes [L = trioctylphosphine (TOP), triphenylphosphite (TPP), diphenylphosphine (DPP)] as reactants in the exchange of Cu+ for Ga3+ in Cu2-xS nanocrystals. We find that noncomplexed GaCl3 etches the nanocrystals by S2- extraction, whereas GaCl3-TOP is unreactive. Successful exchange of Cu+ for Ga3+ is only possible when GaCl3 is complexed with either TPP or DPP. This is attributed to the pivotal role of the Cu2-xS-GaCl3-L activated complex that forms at the surface of the nanocrystal at the onset of the CE reaction, which must be such that simultaneous Ga3+ insertion and Cu+ extraction can occur. This requisite is only met if GaCl3 is bound to a phosphine ligand, with a moderate bond strength, to allow facile dissociation of the complex at the nanocrystal surface. The general validity of this mechanism is demonstrated by using GaCl3-DPP to convert CuInS2 into (Cu,Ga,In)S-2 nanocrystals, which increases the photoluminescence quantum yield 10 -fold, while blue -shifting the photoluminescence into the NIR biological window. This highlights the general applicability of the mechanistic insights provided by our work.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000500650000061	Publication Date	2019-10-16
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1936-0851	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	13.942	Times cited	27	Open Access	OpenAccess
	Notes	; S.O.M.H., W.v.d.S., A.C.B., and C.d.M.D. acknowledge financial support from the division of Chemical Sciences (CW) of The Netherlands Organization for Scientific Research (NWO) under Grant Nos. ECHO.712.012.0001 and ECHO.712.014.001. S.B. acknowledges financial support from the European Research Council (ERC Consolidator Grant No. 815128-REALNANO). S.O.M.H. is supported by The Netherlands Center for Multiscale Catalytic Energy Conversion (MCEC), an NWO Gravitation Programme funded by the Ministry of Education, Culture and Science of the government of The Netherlands. DFT calculations were carried out on the Dutch national e-infrastructure with the support of SURF Cooperative. This work was sponsored by NWO Physical Sciences for the use of supercomputer facilities. The authors thank Jessi van der Hoeven for EDS and TEM measurements. ; sygma			Approved	Most recent IF: 13.942
	Call Number	UA @ admin @ c:irua:165149			Serial	6324
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	Author	Heirman, P.; Van Boxem, W.; Bogaerts, A.
	Title	Reactivity and stability of plasma-generated oxygen and nitrogen species in buffered water solution: a computational study			Type	A1 Journal article
	Year	2019	Publication	Physical chemistry, chemical physics	Abbreviated Journal	Phys Chem Chem Phys
	Volume	21	Issue	24	Pages	12881-12894
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Plasma-treated liquids have great potential for biomedical applications. However, insight into the underlying mechanisms and the exact chemistry is still scarce. In this study, we present the combination of a 0D chemical kinetics and a 2D fluid dynamics model to investigate the plasma treatment of a buffered water solution with the kINPen (R) plasma jet. Using this model, we calculated the gas and liquid flow profiles and the transport and chemistry of all species in the gas and the liquid phase. Moreover, we evaluated the stability of the reactive oxygen and nitrogen species after plasma treatment. We found that of all species, only H2O2, HNO2/NO2-, and HNO3/NO3- are stable in the buffered solution after plasma treatment. This is because both their production and loss processes in the liquid phase are dependent on short-lived radicals (e.g. OH, NO, and NO2). Apart from some discrepancy in the absolute values of the concentrations, which can be explained by the model, all general trends and observations in our model are in qualitative agreement with experimental data and literature.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000472214000012	Publication Date	2019-05-29
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1463-9076; 1463-9084	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.123	Times cited	7	Open Access
	Notes				Approved	Most recent IF: 4.123
	Call Number	UA @ admin @ c:irua:161314			Serial	6320
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	Author	Skorikov, A.; Albrecht, W.; Bladt, E.; Xie, X.; van der Hoeven, J.E.S.; van Blaaderen, A.; Van Aert, S.; Bals, S.
	Title	Quantitative 3D Characterization of Elemental Diffusion Dynamics in Individual Ag@Au Nanoparticles with Different Shapes			Type	A1 Journal article
	Year	2019	Publication	ACS nano	Abbreviated Journal	Acs Nano
	Volume	13	Issue	13	Pages	13421-13429
	Keywords	A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
	Abstract	Anisotropic bimetallic nanoparticles are promising candidates for plasmonic and catalytic applications. Their catalytic performance and plasmonic properties are closely linked to the distribution of the two metals, which can change during applications in which the particles are exposed to heat. Due to this fact, correlating the thermal stability of complex heterogeneous nanoparticles to their microstructural properties is of high interest for the practical applications of such materials. Here, we employ quantitative electron tomography in high-angle annular dark-field scanning transmission electron microscopy (HAADFSTEM) mode to measure the 3D elemental diffusion dynamics in individual anisotropic Au−Ag nanoparticles upon heating in situ. This approach allows us to study the elemental redistribution in complex, asymmetric nanoparticles on a single particle level, which has been inaccessible to other techniques so far. In this work, we apply the proposed method to compare the alloying dynamics of Au−Ag nanoparticles with different shapes and compositions and find that the shape of the nanoparticle does not exhibit a significant effect on the alloying speed whereas the composition does. Finally, comparing the experimental results to diffusion simulations allows us to estimate the diffusion coefficients of the metals for individual nanoparticles.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000500650000115	Publication Date	2019-10-25
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1936-0851	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	13.942	Times cited	29	Open Access	OpenAccess
	Notes	This project has received funding from the European Commission (grant 731019, EUSMI) and European Research Council (ERC Consolidator Grants 815128, REALNANO; 770887, PICOMETRICS; 648991, 3MC; and ERC Advanced Grant 291667, HierarSACol). This project has also received funding from the European Union’s Horizon 2020 research and innovation program under grant agreement 823717, ESTEEM3. W.A. acknowledges an Individual Fellowship funded by the Marie Sklodowska-Curie Actions (MSCA) in Horizon 2020 program (grant 797153, SOPMEN). E.B. acknowledges a postdoctoral grant 12T2719N from the Research Foundation Flanders (FWO, Belgium). X.X. acknowledges financial support from the EU H2020-MSCAITN-2015 project 676045, MULTIMAT. The authors also acknowledge financial support by the Research Foundation Flanders (FWO grants G038116N, G026718N, and G036915N).; sygma; esteem3JRA; esteem3reported			Approved	Most recent IF: 13.942
	Call Number	EMAT @ emat @c:irua:164061			Serial	5379
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	Author	Idrissi, H.; Ghidelli, M.; Béché, A.; Turner, S.; Gravier, S.; Blandin, J.-J.; Raskin, J.-P.; Schryvers, D.; Pardoen, T.
	Title	Atomic-scale viscoplasticity mechanisms revealed in high ductility metallic glass films			Type	A1 Journal article
	Year	2019	Publication	Scientific reports	Abbreviated Journal	Sci Rep-Uk
	Volume	9	Issue	1	Pages	13426
	Keywords	A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
	Abstract	The fundamental plasticity mechanisms in thin freestanding Zr65Ni35 metallic glass films are investigated in order to unravel the origin of an outstanding strength/ductility balance. The deformation process is homogenous until fracture with no evidence of catastrophic shear banding. The creep/relaxation behaviour of the films was characterized by on-chip tensile testing, revealing an activation volume in the range 100–200 Å3. Advanced high-resolution transmission electron microscopy imaging and spectroscopy exhibit a very fine glassy nanostructure with well-defined dense Ni-rich clusters embedded in Zr-rich clusters of lower atomic density and a ~2–3 nm characteristic length scale. Nanobeam electron diffraction analysis reveals that the accumulation of plastic deformation at roomtemperature correlates with monotonously increasing disruption of the local atomic order. These results provide experimental evidences of the dynamics of shear transformation zones activation in metallic glasses. The impact of the nanoscale structural heterogeneities on the mechanical properties including the rate dependent behaviour is discussed, shedding new light on the governing plasticity mechanisms in metallic glasses with initially heterogeneous atomic arrangement.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000486139700008	Publication Date	2019-09-17
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2045-2322	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.259	Times cited		Open Access
	Notes	H. Idrissi is mandated by the Belgian National Fund for Scientific Research (FSR-FNRS). This work was supported by the FNRS under Grant PDR – T.0178.19. FWO project G093417N (‘Compressed sensing enabling low dose imaging in transmission electron microscopy’) and Hercules fund ‘Direct electron detector for soft matter TEM’ from Flemish Government are acknowledged.			Approved	Most recent IF: 4.259
	Call Number	EMAT @ emat @c:irua:162786			Serial	5375
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	Author	Sevik, C.; Çakir, D.
	Title	Tailoring Storage Capacity and Ion Kinetics in Ti2CO2/Graphene Heterostructures by Functionalization of Graphene			Type	A1 Journal article
	Year	2019	Publication	Physical review applied	Abbreviated Journal
	Volume	12	Issue	1	Pages	014001
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Using first-principles calculations, we evaluate the electrochemical performance of heterostructures made up of Ti2CO2 and chemically modified graphene for Li batteries. We find that heteroatom doping and molecule intercalation have a significant impact on the storage capacity and Li migration barrier energies. While N and S doping do not improve the storage capacity, B doping together with molecule interaction make it possible to intercalate two layers of Li, which stick separately to the surface of Ti2CO2 and B-doped graphene. The calculated diffusion-barrier energies (E-diff), which are between 0.3 and 0.4 eV depending on Li concentration, are quite promising for fast charge and discharge rates. Besides, the predicted E-diff as much as 2 eV for the diffusion of the Li atom from the Ti2CO2 surface to the B-doped graphene surface significantly suppresses the interlayer Li migration, which diminishes the charge and discharge rates. The calculated volume and lattice parameter changes indicate that Ti2CO2/graphene hybrid structures exhibit cyclic stability against Li loading and unloading. Consequently, first-principles calculations we perform evidently highlight the favorable effect of molecular intercalation on the capacity improvement of ion batteries.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000473312000001	Publication Date	2019-07-01
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2331-7019	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor		Times cited		Open Access
	Notes				Approved	no
	Call Number	UA @ admin @ c:irua:193755			Serial	8640
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	Author	Wang, W.; Van Duppen, B.; Peeters, F.M.
	Title	Intense-terahertz-laser-modulated magnetopolaron effect on shallow-donor states in the presence of magnetic field in the Voigt configuration			Type	A1 Journal article
	Year	2019	Publication	Physical review B	Abbreviated Journal	Phys Rev B
	Volume	99	Issue	1	Pages	014114
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	The laser-modulated magnetopolaron effect on shallow donors in semiconductors is investigated in the presence of a magnetic field in the Voigt configuration. A nonperturbative approach is used to describe the electron-photon interaction by including the radiation field in an exact way via a laser-dressed interaction potential. Through a variational approach we evaluate the donor binding energy. We find that the interaction strength of the laser-dressed Coulomb potential in the z direction cannot only be enhanced but also weakened by the radiation field, while that in the x-y plane is only weakened. In this way, the binding energy of the states with odd z parity, like 2p(z) can be decreased or increased with respect to its static binding energy by the radiation field, while that of the other states can be only decreased. Furthermore, all binding energies become insensitive to the magnetic field if the radiation field is strong. The magnetopolaron effect on these energies is studied within second-order time-dependent perturbation theory. In the nonresonant region, a laser-modulated magnetopolaron correction, including the effect of single-photon processes, is observed. In the resonant region, a laser-modulated magnetopolaron effect, accompanied by the emission and absorption of a single photon, is found. Moreover, the 1s -> 2p(+) transition, accompanied by the emission of a single photon, is tuned by the radiation field into resonance with the longitudinal-optical phonon branch. This is electrically analogous to the magnetopolaron effect, and therefore we name it the dynamical magnetopolaron effect. Finally, by changing the frequency of the radiation field, these interesting effects can be tuned to be far away from the reststrahlen band and, therefore, can be detected experimentally. This in turn provides a direct measure of the electron-phonon interaction.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000457057500001	Publication Date	2019-01-29
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2469-9969; 2469-9950	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.836	Times cited	7	Open Access
	Notes	; This work was supported by National Natural Science Foundation of China (Grants No. 11404214, No. 11455015, and No. 61504016) and the China Scholarship Council (CSC), and Science and Technology Research Foundation of Jiangxi Provincial Education Department (Grants No. GJJ161062 and No. GJJ180868). B.V.D. was supported by the Research Foundation – Flanders (FWO-Vl) through a postdoctoral fellowship. ;			Approved	Most recent IF: 3.836
	Call Number	UA @ admin @ c:irua:157555			Serial	5218
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	Author	Menezes, R.M.; Neto, J.F.S.; de Souza Silva, C.C.; Milošević, M.V.
	Title	Manipulation of magnetic skyrmions by superconducting vortices in ferromagnet-superconductor heterostructures			Type	A1 Journal article
	Year	2019	Publication	Physical review B	Abbreviated Journal	Phys Rev B
	Volume	100	Issue	1	Pages	014431
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	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.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000477883500004	Publication Date	2019-07-29
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2469-9969; 2469-9950	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.836	Times cited	17	Open Access
	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
	Call Number	UA @ admin @ c:irua:161890			Serial	5421
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	Author	Jin, L.; Batuk, M.; Kirschner, F.K.K.; Lang, F.; Blundell, S.J.; Hadermann, J.; Hayward, M.A.
	Title	Exsolution of SrO during the Topochemical Conversion of LaSr₃CoRuO₈to the Oxyhydride LaSr₃CoRuO₄H₄			Type	A1 Journal article
	Year	2019	Publication	Inorganic chemistry	Abbreviated Journal	Inorg Chem
	Volume	58	Issue	21	Pages	14863-14870
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	Reaction of the n = 1 Ruddlesden-Popper oxide LaSr3CoRuO8 with CaH2 yields the oxyhydride phase LaSr3CoRuO4H4 via topochemical anion-exchange. Close inspection of X-ray and neutron powder diffraction data in combination with HAADF-STEM images reveals that nanoparticles of SrO are exsolved from the system during the reaction, with the change in cation stoichiometry accommodated by the inclusion of n > 1 (Co/Ru)nOn+1H2n ‘perovskite’ layers into the Ruddlesden-Popper stacking sequence. This novel pseudo-topochemical process offers a new route for the formation of n > 1 Ruddlesden-Popper structured materials. Magnetization data are consistent with a LaSr3Co1+Ru2+O4H4 (Co1+, d8, S = 1; Ru2+, d6, S = 0) oxidation/spin state combination. Neutron diffraction and μ+SR data show no evidence for long-range magnetic order down to 2 K, suggesting the diamagnetic Ru2+ centers impede the Co-Co magnetic exchange interactions.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000494894400062	Publication Date	2019-11-04
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0020-1669	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.857	Times cited	1	Open Access
	Notes	We thank P. Manuel for assistance collecting the neutron powder diffraction data. We thank The Leverhulme Trust grant award RPG-2014-366 “Topochemical reduction of 4d and 5d transition metal oxides” for supporting this work. Experiments at the Diamond Light Source were performed as part of the Block Allocation Group award “Oxford Solid State Chemistry BAG to probe composition-structure-property relationships in solids” (EE13284). Investigation by TEM was supported through the FWO grant G035619N.			Approved	Most recent IF: 4.857
	Call Number	EMAT @ emat @c:irua:164625			Serial	5434
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	Author	Li, L.L.; Partoens, B.; Xu, W.; Peeters, F.M.
	Title	Electric-field modulation of linear dichroism and Faraday rotation in few-layer phosphorene			Type	A1 Journal article
	Year	2019	Publication	2D materials	Abbreviated Journal	2D Mater
	Volume	6	Issue	1	Pages	015032
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Electro-optical modulators, which use an electric voltage (or an electric field) to modulate a beam of light, are essential elements in present-day telecommunication devices. Using a self-consistent tight-binding approach combined with the standard Kubo formula, we show that the optical conductivity and the linear dichroism of few-layer phosphorene can be modulated by a perpendicular electric field. We find that the field-induced charge screening plays a significant role in modulating the optical conductivity and the linear dichroism. Distinct absorption peaks are induced in the conductivity spectrum due to the strong quantum confinement along the out-of-plane direction and to the field-induced forbidden-to-allowed transitions. The field modulation of the linear dichroism becomes more pronounced with increasing number of phosphorene layers. We also show that the Faraday rotation is present in few-layer phosphorene even in the absence of an external magnetic field. This optical Hall effect is induced by the reduced lattice symmetry of few-layer phosphorene. The Faraday rotation is greatly influenced by the field-induced charge screening and is strongly dependent on the strength of perpendicular electric field and on the number of phosphorene layers.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000454321100002	Publication Date	2018-11-28
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2053-1583	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	6.937	Times cited	23	Open Access
	Notes	; This work was financially supported by the Flemish Science Foundation (FWO-Vl) and by the FLAG-ERA project TRANS-2D-TMD. ;			Approved	Most recent IF: 6.937
	Call Number	UA @ admin @ c:irua:156776			Serial	5207
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	Author	Jia, W.-Z.; Zhang, Q.-Z.; Wang, X.-F.; Song, Y.-H.; Zhang, Y.-Y.; Wang, Y.-N.
	Title	Effect of dust particle size on the plasma characteristics in a radio frequency capacitively coupled silane plasma			Type	A1 Journal article
	Year	2019	Publication	Journal of physics: D: applied physics	Abbreviated Journal	J Phys D Appl Phys
	Volume	52	Issue	1	Pages	015206
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Compared with dust-free plasmas, the existence of dust particles in plasmas may greatly influence the plasma properties. such as the plasma density, electron temperature, sheath properties, electron energy distribution function (EEDF) as well as the heating mechanism. In this work, a 1D hybrid fluid/MC model has been developed to investigate the interaction between dust and plasma in a low-pressure silane discharge sustained in a radio frequency capacitively coupled plasma, in which we assume spherical dust particles with a given radius are generated by taking the sum of the production rate of Si2H4- and Si2H5- as the nucleation rate. From our simulation, the plasma may experience definite perturbation by dust particles with a certain radius (more than 50nm) with an increase in electron temperature first, which further induces a rapid rise in the positive and negative ion densities. Then, the densities begin to decline due to the gradual lack of sufficient seed electrons. In addition, as the dust radius increases, the high energy tails of the EEDFs will be enhanced for discharge maintenance, accompanied by a decline in the population of low-energy electrons in comparison with those of pristine plasma. Furthermore, an obvious bulk heating is observed apart from the a-mode and local field reversal heating. This may contribute to the enhanced bulk electric field (also called the drift field) as a result of electron depletion via the dust. In addition, large-sized dust particles that accumulate near the sheaths tend to form two stable density peaks with their positions largely influenced by the time-averaged sheath thickness. A detailed study of the effects of the external parameters, including pressure, voltage and frequency, on the spatial distribution of dust particles is also conducted.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000448423800002	Publication Date	2018-10-02
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0022-3727	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.588	Times cited		Open Access	OpenAccess
	Notes				Approved	Most recent IF: 2.588
	Call Number	UA @ admin @ c:irua:155361			Serial	5271
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	Author	De Jong, M.; Sleegers, N.; Florea, A.; Van Loon, J.; van Nuijs, A.L.N.; Samyn, N.; De Wael, K.
	Title	Unraveling the mechanisms behind the complete suppression of cocaine electrochemical signals by chlorpromazine, promethazine, procaine, and dextromethorphan			Type	A1 Journal article
	Year	2019	Publication	Analytical chemistry	Abbreviated Journal	Anal Chem
	Volume	91	Issue	24	Pages	15453-15460
	Keywords	A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Toxicological Centre; Product development
	Abstract	The present work investigates the challenges accompanied by the electrochemical cocaine detection in physiological conditions (pH 7) in the presence of chlorpromazine, promethazine, procaine, and dextromethorphan, frequently used cutting agents in cocaine street samples. The problem translates into the absence of the cocaine oxidation signal (signal suppression) when in a mixture with one of these compounds, leading to false negative results. Although a solution to this problem was provided through earlier experiments of our group, the mechanisms behind the suppression are now fundamentally investigated via electrochemical and liquid chromatography quadrupole-time-of-flight mass spectrometry (LC-QTOF-MS) strategies. The latter was used to confirm the passivation of the electrodes due to their interaction with promethazine and chlorpromazine. Electron transfer mechanisms were further identified via linear sweep voltammetry. Next, adsorption experiments were performed on the graphite screen printed electrodes both with and without potential assistance in order to confirm if the suppression of the cocaine signals is due to passivation induced by the cutting agents or their oxidized products. The proposed strategies allowed us to identify the mechanisms of cocaine suppression for each cutting agent mentioned. Suppression due to procaine and dextromethorphan is caused by fouling of the electrode surface by their oxidized forms, while for chlorpromazine and promethazine the suppression of the cocaine signal is related to the strong adsorption of these (nonoxidized) cutting agents onto the graphite electrode surface. These findings provide fundamental insights in possible suppression and other interfering mechanisms using electrochemistry in general not only in the drug detection sector.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000503910600018	Publication Date	2019-11-14
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0003-2700; 5206-882x	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	6.32	Times cited		Open Access
	Notes	; The authors acknowledge financial support from IOF-SBO/POC (UAntwerp) and the Fund for Scientific Research (FWO) Flanders, Grant 1S 37658 17N. ;			Approved	Most recent IF: 6.32
	Call Number	UA @ admin @ c:irua:165727			Serial	5887
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	Author	Mohammed, M.; Verhulst, A.S.; Verreck, D.; Van de Put, M.L.; Magnus, W.; Sorée, B.; Groeseneken, G.
	Title	Phonon-assisted tunneling in direct-bandgap semiconductors			Type	A1 Journal article
	Year	2019	Publication	Journal of applied physics	Abbreviated Journal	J Appl Phys
	Volume	125	Issue	1	Pages	015701
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	In tunnel field-effect transistors, trap-assisted tunneling (TAT) is one of the probable causes for degraded subthreshold swing. The accurate quantum-mechanical (QM) assessment of TAT currents also requires a QM treatment of phonon-assisted tunneling (PAT) currents. Therefore, we present a multi-band PAT current formalism within the framework of the quantum transmitting boundary method. An envelope function approximation is used to construct the electron-phonon coupling terms corresponding to local Frohlich-based phonon-assisted inter-band tunneling in direct-bandgap III-V semiconductors. The PAT current density is studied in up to 100 nm long and 20 nm wide p-n diodes with the 2- and 15-band material description of our formalism. We observe an inefficient electron-phonon coupling across the tunneling junction. We further demonstrate the dependence of PAT currents on the device length, for our non-self-consistent formalism which neglects changes in the electron distribution function caused by the electron-phonon coupling. Finally, we discuss the differences in doping dependence between direct band-to-band tunneling and PAT current. Published under license by AIP Publishing.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000455350200021	Publication Date	2019-01-02
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0021-8979; 1089-7550	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.068	Times cited	2	Open Access
	Notes	; This work was supported by Imec's Industrial Affiliation Program. ;			Approved	Most recent IF: 2.068
	Call Number	UA @ admin @ c:irua:156735			Serial	5224
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	Author	Nakhaee, M.; Yagmurcukardes, M.; Ketabi, S.A.; Peeters, F.M.
	Title	Single-layer structures of a₁₀₀- and b₀₁₀-Gallenene : a tight-binding approach			Type	A1 Journal article
	Year	2019	Publication	Physical chemistry, chemical physics	Abbreviated Journal	Phys Chem Chem Phys
	Volume	21	Issue	28	Pages	15798-15804
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	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.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000476603700057	Publication Date	2019-06-27
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1463-9076; 1463-9084	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.123	Times cited	14	Open Access
	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
	Call Number	UA @ admin @ c:irua:161881			Serial	5427
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	Author	Gvozdetskyi, V.; Bhaskar, G.; Batuk, M.; Zhao, X.; Wang, R.; Carnahan, S.L.; Hanrahan, M.P.; Ribeiro, R.A.; Canfield, P.C.; Rossini, A.J.; Wang, C.-Z.; Ho, K.-M.; Hadermann, J.; Zaikina, J.V.
	Title	Computationally Driven Discovery of a Family of Layered LiNiB Polymorphs			Type	A1 Journal article
	Year	2019	Publication	Angewandte Chemie: international edition in English	Abbreviated Journal	Angew Chem Int Edit
	Volume	58	Issue	44	Pages	15855-15862
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	Two novel lithium nickel boride polymorphs RT-LiNiB and HT-LiNiB with layered crystal structures are reported. This family of compounds was theoretically predicted by using the adaptive genetic algorithm (AGA) and subsequently synthesized via a hydride route with LiH precursor as a lithium source. Being unique among the known ternary transition metal borides, the LiNiB structures feature Li layers alternating with nearly planar [NiB] layers, composed of Ni hexagonal rings centered by B-B pairs. A comprehensive study using a combination of single crystal/synchrotron powder X-ray diffraction data, solid-state 7Li and 11B NMR, scanning transmission electron microscopy, quantum chemistry calculations, and magnetism has shed light on the intrinsic features of these polymorphic compounds. The unique layered structures of LiNiB compounds make them ultimate precursors to further study their exfoliation, paving a way toward two-dimensional transition metal borides, MBenes.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000491219600038	Publication Date	2019-10-28
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1433-7851	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	11.994	Times cited		Open Access
	Notes	the Gordon and Betty Moore Foundation’s EPiQS Initiative through Grant GBMF4411. The Ames Laboratory is operated for the U.S. Department of Energy by Iowa State University under contract #DE-AC02-07CH11358. Use of the Advanced Photon Source at Argonne National Laboratory was supported by the U. S. Department of Energy, Office of Science, Office of Basic Energy Sciences, under Contract No. DE-AC02-06CH11357.			Approved	Most recent IF: 11.994
	Call Number	EMAT @ emat @c:irua:164752			Serial	5433
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	Author	Gasparotto, A.; Maccato, C.; Carraro, G.; Sada, C.; Štangar, U.L.; Alessi, B.; Rocks, C.; Mariotti, D.; La Porta, A.; Altantzis, T.; Barreca, D.
	Title	Surface Functionalization of Grown-on-Tip ZnO Nanopyramids: From Fabrication to Light-Triggered Applications			Type	A1 Journal Article
	Year	2019	Publication	Acs Applied Materials & Interfaces	Abbreviated Journal	Acs Appl Mater Inter
	Volume	11	Issue	17	Pages	15881-15890
	Keywords	A1 Journal Article; Electron Microscopy for Materials Science (EMAT) ;
	Abstract	We report on a combined chemical vapor deposition (CVD)/radio frequency (RF) sputtering synthetic strategy for the controlled surface modification of ZnO nanostructures by Ti-containing species. Specifically, the proposed approach consists in the CVD of grown-on-tip ZnO nanopyramids, followed by titanium RF sputtering under mild conditions. The results obtained by a thorough characterization demonstrate the successful ZnO surface functionalization with dispersed Ti-containing species in low amounts. This phenomenon, in turn, yields a remarkable enhancement of photoactivated superhydrophilic behavior, self-cleaning ability, and photocatalytic performances in comparison to bare ZnO. The reasons accounting for such an improvement are unravelled by a multitechnique analysis, elucidating the interplay between material chemico-physical properties and the corresponding functional behavior. Overall, the proposed strategy stands as an amenable tool for the mastering of semiconductor-based functional nanoarchitectures through ad hoc engineering of the system surface.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000466988800078	Publication Date	2019-04-18
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1944-8244	ISBN		Additional Links
	Impact Factor	7.504	Times cited	1	Open Access	Not_Open_Access
	Notes	The research leading to these results has received financial support from Padova University ACTION postdoc fellowship, DOR 2016-2018, P-DiSC #03BIRD2016-UNIPD projects, and HERALD COST Action MP1402-37831. The support from EPSRC (awards EP/R008841/1 and EP/M024938/1) as well as from the Slovenian Research Agency (research core funding No. P1-0134) is also recognized. T.A. acknowledges a postdoctoral grant from the Research Foundation Flanders (FWO, Belgium). The authors are grateful to Dr. Sebastiano Pianta (Department of Chemical Sciences, Padova University, Italy) for experimental assistance.			Approved	Most recent IF: 7.504
	Call Number	EMAT @ emat @			Serial	5185
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	Author	Kulkarni, S.; Gonzalez-Quiroga, A.; Nuñez, M.; Schuerewegen, C.; Perreault, P.; Goel, C.; Heynderickx, G.J.; Van Geem, K.M.; Marin, G.B.
	Title	An experimental and numerical study of the suppression of jets, counterflow, and backflow in vortex units			Type	A1 Journal article
	Year	2019	Publication	AIChE journal	Abbreviated Journal
	Volume	65	Issue	8	Pages	e16614-13
	Keywords	A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL)
	Abstract	Vortex units are commonly considered for various single and multiphase applications due to their process intensification capabilities. The transition from gas‐only flow to gas–solid flow remains largely unexplored nonetheless. During this transition, primary flow phenomenon, jets, and secondary flow phenomena, counterflow and backflow, are substantially reduced, before a rotating solids bed is established. This transitional flow regime is referred to as the vortex suppression regime. In the present work, this flow transition is identified and validated through experimental and computational studies in two vortex units with a scale differing by a factor of 2, using spherical aluminum and alumina particles. This experimental data supports the proposed theoretical particle monolayer solids loading that allows estimation of vortex suppression regime solids capacity for any vortex unit. It is shown that the vortex suppression regime is established at a solids loading theoretically corresponding to a monolayer being formed in the unit for 1g‐Geldart D‐ and 1g‐Geldart B‐type particles. The model closely agrees with experimental vortex suppression range for both aluminum and alumina particles. The model, as well as the experimental data, shows that the flow suppression regime depends on unit dimensions, particle diameter, and particle density but is independent of gas flow rate. This combined study, based on experimental and computational data and on a theoretical model, reveals the vortex suppression to be one of the basic operational parameters to study flow in a vortex unit and that a simple monolayer model allows to estimate the needed solids loading for any vortex device to induce this flow transition.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000474620800026	Publication Date	2019-04-19
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0001-1541	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor		Times cited		Open Access
	Notes				Approved	no
	Call Number	UA @ admin @ c:irua:162121			Serial	7945
Permanent link to this record



	Author	Vermeiren, V.; Bogaerts, A.
	Title	Improving the Energy Efficiency of CO₂Conversion in Nonequilibrium Plasmas through Pulsing			Type	A1 Journal article
	Year	2019	Publication	The journal of physical chemistry: C : nanomaterials and interfaces	Abbreviated Journal	J Phys Chem C
	Volume	123	Issue	29	Pages	17650-17665
	Keywords	A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Nonequilibrium plasmas oﬀer a pathway for energy-eﬃcient CO2 conversion through vibrationally induced dissociation. However, the eﬃciency of this pathway is limited by a rise in gas temperature, which increases vibrational−translational (VT) relaxation and quenches the vibrational levels. Therefore, we investigate here the eﬀect of plasma pulsing on the VT nonequilibrium and on the CO2 conversion by means of a zerodimensional chemical kinetics model, with self-consistent gas temperature calculation. Speciﬁcally, we show that higher energy eﬃciencies can be reached by correctly tuning the plasma pulse and interpulse times. The ideal plasma pulse time corresponds to the time needed to reach the highest vibrational temperature. In addition, the highest energy eﬃciencies are obtained with long interpulse times, that is, ≥0.1 s, in which the gas temperature can entirely drop to room temperature. Furthermore, additional cooling of the reactor walls can give higher energy eﬃciencies at shorter interpulse times of 1 ms. Finally, our model shows that plasma pulsing can signiﬁcantly improve the energy eﬃciency at low reduced electric ﬁelds (50 and 100 Td, typical for microwave and gliding arc plasmas) and intermediate ionization degrees (5 × 10−7 and 10−6).
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000477785000003	Publication Date	2019-07-25
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1932-7447	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.536	Times cited	1	Open Access
	Notes	Fonds Wetenschappelijk Onderzoek, G.0383.16N ; This research was supported by the FWO project (grant G.0383.16N). The calculations were performed using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen (UAntwerpen), a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI), and the UAntwerpen. We also like to thank N. Britun (ChIPS) for the interesting discussions.			Approved	Most recent IF: 4.536
	Call Number	PLASMANT @ plasmant @c:irua:161621			Serial	5289
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	Author	Yu, S.; Sankaran, K.J.; Korneychuk, S.; Verbeeck, J.; Haenen, K.; Jiang, X.; Yang, N.
	Title	High-performance supercabatteries using graphite@diamond nano-needle capacitor electrodes and redox electrolytes			Type	A1 Journal article
	Year	2019	Publication	Nanoscale	Abbreviated Journal	Nanoscale
	Volume	11	Issue	38	Pages	17939-17946
	Keywords	A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
	Abstract	Supercabatteries have the characteristics of supercapacitors and batteries, namely high power and energy densities as well as long cycle life. To construct them, capacitor electrodes with wide potential windows and/or redox electrolytes are required. Herein, graphite@diamond nano-needles and an aqueous solution of Fe(CN)(6)(3-/4-) are utilized as the capacitor electrode and the electrolyte, respectively. This diamond capacitor electrode has a nitrogen-doped diamond core and a nano-graphitic shell. In 0.05 M Fe(CN)(6)(3-/4-) + 1.0 M Na2SO4 aqueous solution, the fabricated supercabattery has a capacitance of 66.65 mF cm(-2) at a scan rate of 10 mV s(-1). It is stable over 10 000 charge/discharge cycles. The symmetric supercabattery device assembled using a two-electrode system possesses energy and power densities of 10.40 W h kg(-1) and 6.96 kW kg(-1), respectively. These values are comparable to those of other energy storage devices. Therefore, diamond supercabatteries are promising for many industrial applications.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000489646900036	Publication Date	2019-09-06
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2040-3364	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	7.367	Times cited	26	Open Access
	Notes	; S. Yu and K. J. Sankaran contributed equally to this work. N. Yang acknowledges funding from the German Science Foundation under the project of YA344/1-1. J. Verbeeck and S. Korneychuk acknowledge the funding from the GOA project “Solarpaint” of the University of Antwerp. The Qu-Ant-EM microscope was partly funded by the Hercules fund from the Flemish Government. K. J. Sankaran and K. Haenen like to acknowledge the financial support of the Methusalem “NANO” network. S. Yu likes to acknowledge the financial support from fundamental research funds for the central universities (Grant No. SWU019001). ;			Approved	Most recent IF: 7.367
	Call Number	UA @ admin @ c:irua:163723			Serial	5388
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	Author	Van der Paal, J.; Hong, S.-H.; Yusupov, M.; Gaur, N.; Oh, J.-S.; Short, R.D.; Szili, E.J.; Bogaerts, A.
	Title	How membrane lipids influence plasma delivery of reactive oxygen species into cells and subsequent DNA damage : an experimental and computational study			Type	A1 Journal article
	Year	2019	Publication	Physical chemistry, chemical physics	Abbreviated Journal	Phys Chem Chem Phys
	Volume	21	Issue	35	Pages	19327-19341
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	The mechanisms of plasma in medicine are broadly attributed to plasma-derived reactive oxygen and nitrogen species (RONS). In order to exert any intracellular effects, these plasma-derived RONS must first traverse a major barrier in the cell membrane. The cell membrane lipid composition, and thereby the magnitude of this barrier, is highly variable between cells depending on type and state (e.g. it is widely accepted that healthy and cancerous cells have different membrane lipid compositions). In this study, we investigate how plasma-derived RONS interactions with lipid membrane components can potentially be exploited in the future for treatment of diseases. We couple phospholipid vesicle experiments, used as simple cell models, with molecular dynamics (MD) simulations of the lipid membrane to provide new insights into how the interplay between phospholipids and cholesterol may influence the response of healthy and diseased cell membranes to plasma-derived RONS. We focus on the (i) lipid tail saturation degree, (ii) lipid head group type, and (iii) membrane cholesterol fraction. Using encapsulated molecular probes, we study the influence of the above membrane components on the ingress of RONS into the vesicles, and subsequent DNA damage. Our results indicate that all of the above membrane components can enhance or suppress RONS uptake, depending on their relative concentration within the membrane. Further, we show that higher RONS uptake into the vesicles does not always correlate with increased DNA damage, which is attributed to ROS reactivity and lifetime. The MD simulations indicate the multifactorial chemical and physical processes at play, including (i) lipid oxidation, (ii) lipid packing, and (iii) lipid rafts formation. The methods and findings presented here provide a platform of knowledge that could be leveraged in the development of therapies relying on the action of plasma, in which the cell membrane and oxidative stress response in cells is targeted.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000486175400045	Publication Date	2019-08-21
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1463-9076; 1463-9084	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.123	Times cited	1	Open Access
	Notes				Approved	Most recent IF: 4.123
	Call Number	UA @ admin @ c:irua:162782			Serial	6303
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	Author	Bafekry, A.; Shayesteh, S.F.; Peeters, F.M.
	Title	Introducing novel electronic and magnetic properties in C₃N nanosheets by defect engineering and atom substitution			Type	A1 Journal article
	Year	2019	Publication	Physical chemistry, chemical physics	Abbreviated Journal	Phys Chem Chem Phys
	Volume	21	Issue	37	Pages	21070-21083
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Using first-principles calculations the effect of topological defects, vacancies, Stone-Wales and anti-site and substitution of atoms, on the structure and electronic properties of monolayer C3N are investigated. Vacancy defects introduce localized states near the Fermi level and a local magnetic moment. While pristine C3N is an indirect semiconductor with a 0.4 eV band gap, with substitution of O, S and Si atoms for C, it remains a semiconductor with a band gap in the range 0.25-0.75 eV, while it turns into a metal with H, Cl, B, P, Li, Na, K, Be and Mg substitution. With F substitution, it becomes a dilute-magnetic semiconductor, while with Ca substitution it is a ferromagnetic-metal. When replacing the N host atom, C3N turns into: a metal (H, O, S, C, Si, P, Li and Be), ferromagnetic-metal (Mg), half-metal (Ca) and spin-glass semiconductor (Na and K). Moreover, the effects of charging and strain on the electronic properties of Na atom substitution in C3N are investigated. We found that the magnetic moment decreases or increases depending on the type and size of strain (tensile or compression). Our study shows how the band gap and magnetism in monolayer C3N can be tuned by introducing defects and atom substitution. The so engineered C3N can be a good candidate for future low dimensional devices.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000489984200050	Publication Date	2019-09-09
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1463-9076; 1463-9084	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.123	Times cited	59	Open Access
	Notes	; This work was supported by the Flemish Science Foundation (FWO-Vl). ;			Approved	Most recent IF: 4.123
	Call Number	UA @ admin @ c:irua:163732			Serial	5418
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	Author	Retuerto, M.; Calle-Vallejo, F.; Pascual, L.; Lumbeeck, G.; Fernandez-Diaz, M.T.; Croft, M.; Gopalakrishnan, J.; Pena, M.A.; Hadermann, J.; Greenblatt, M.; Rojas, S.
	Title	La_1.5Sr_0.5NiMn_0.5Ru_0.5O₆ double perovskite with enhanced ORR/OER bifunctional catalytic activity			Type	A1 Journal article
	Year	2019	Publication	ACS applied materials and interfaces	Abbreviated Journal	Acs Appl Mater Inter
	Volume	11	Issue	24	Pages	21454-21464
	Keywords	A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
	Abstract	Perovskites (ABO(3)) with transition metals in active B sites are considered alternative catalysts for the water oxidation to oxygen through the oxygen evolution reaction (OER) and for the oxygen reduction through the oxygen reduction reaction (ORR) back to water. We have synthesized a double perovskite (A(2)BB'O-6) with different cations in A, B, and B' sites, namely, ((La15Sr0.5)-Sr-.)(A)(Ni0.5Mn0.5)(B)(Ni0.5Ru0.5)(B)O-6 (LSNMR), which displays an outstanding OER/ORR bifunctional performance. The composition and structure of the oxide has been determined by powder X-ray diffraction, powder neutron diffraction, and transmission electron microscopy to be monoclinic with the space group P2(1)/n and with cationic ordering between the ions in the B and B' sites. X-ray absorption near-edge spectroscopy suggests that LSNMR presents a configuration of similar to Ni2+, similar to Mn4+, and similar to Ru5+. This bifunctional catalyst is endowed with high ORR and OER activities in alkaline media, with a remarkable bifunctional index value of similar to 0.83 V (the difference between the potentials measured at -1 mA cm(-2) for the ORR and +10 mA cm(-2) for the OER). The ORR onset potential (E-onset) of 0.94 V is among the best reported to date in alkaline media for ORR-active perovskites. The ORR mass activity of LSNMR is 1.1 A g(-1) at 0.9 V and 7.3 A g(-1) at 0.8 V. Furthermore, LSNMR is stable in a wide potential window down to 0.05 V. The OER potential to achieve a current density of 10 mA cm(-2) is 1.66 V. Density functional theory calculations demonstrate that the high ORR/OER activity of LSNMR is related to the presence of active Mn sites for the ORR- and Ru-active sites for the OER by virtue of the high symmetry of the respective reaction steps on those sites. In addition, the material is stable to ORR cycling and also considerably stable to OER cycling.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000472683300019	Publication Date	2019-05-30
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1944-8244	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	7.504	Times cited	12	Open Access
	Notes	; This work was supported by the ENE2016-77055-C3-3-R project from the Spanish Ministry of Economy and Competitiveness (MINECO) and PIE 201480E122 from CSIC. M.R. thanks MINECO's Juan de la Cierva program for a grant (FPDI-2013-17582). F.C.-V. thanks the Spanish MEC for a Ramon y Cajal research contract (RYC-2015-18996). M.G. acknowledges the support from NSF-DMR-1507252 grant, NJ, USA. ;			Approved	Most recent IF: 7.504
	Call Number	UA @ admin @ c:irua:161320			Serial	5400
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	Author	Martínez-Dueñas, E.J.R.; de Jong van Coevorden, C.M.; Stukach, O.V.; Panokin, N.V.; Gielis, J.; Caratelli, D.
	Title	Electromagnetic modeling and design of a novel class of complementary split‐ring resonators			Type	A1 Journal article
	Year	2019	Publication	International journal of RF and microwave computer-aided engineering	Abbreviated Journal
	Volume	29	Issue	4	Pages	e21582
	Keywords	A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL)
	Abstract	This research study reports the assessment of complementary split ring resonators based on Gielis transformation as basic elements for the design of high‐performance microwave components in printed technology. From the electromagnetic simulation of said structures, suitable equivalent circuit models are extracted and analyzed. Physical prototypes are fabricated and tested for design validation. The obtained results confirm that the adoption of supershaped geometries enables the synthesis of very compact scalable microwave filters.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000460308500020	Publication Date	2018-11-19
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1096-4290	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor		Times cited		Open Access
	Notes				Approved	no
	Call Number	UA @ admin @ c:irua:155021			Serial	7867
Permanent link to this record



	Author	Moors, K.; Contino, A.; Van de Put, M.L.; Vandenberghe, W.G.; Fischetti, M., V; Magnus, W.; Sorée, B.
	Title	Theoretical study of scattering in graphene ribbons in the presence of structural and atomistic edge roughness			Type	A1 Journal article
	Year	2019	Publication	Physical review materials	Abbreviated Journal
	Volume	3	Issue	2	Pages	024001
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	We investigate the diffusive electron-transport properties of charge-doped graphene ribbons and nanoribbons with imperfect edges. We consider different regimes of edge scattering, ranging from wide graphene ribbons with (partially) diffusive edge scattering to ribbons with large width variations and nanoribbons with atomistic edge roughness. For the latter, we introduce an approach based on pseudopotentials, allowing for an atomistic treatment of the band structure and the scattering potential, on the self-consistent solution of the Boltzmann transport equation within the relaxation-time approximation and taking into account the edge-roughness properties and statistics. The resulting resistivity depends strongly on the ribbon orientation, with zigzag (armchair) ribbons showing the smallest (largest) resistivity and intermediate ribbon orientations exhibiting intermediate resistivity values. The results also show clear resistivity peaks, corresponding to peaks in the density of states due to the confinement-induced subband quantization, except for armchair-edge ribbons that show a very strong width dependence because of their claromatic behavior. Furthermore, we identify a strong interplay between the relative position of the two valleys of graphene along the transport direction, the correlation profile of the atomistic edge roughness, and the chiral valley modes, leading to a peculiar strongly suppressed resistivity regime, most pronounced for the zigzag orientation.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000458161800001	Publication Date	2019-02-06
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2475-9953	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor		Times cited	4	Open Access
	Notes	; We acknowledge the Research Foundation – Flanders (FWO) for supporting K.M.'s research visit at the University of Texas at Dallas, as well as the support by the National Research Fund Luxembourg (FNR) with ATTRACT Grant No. 7556175. ;			Approved	Most recent IF: NA
	Call Number	UA @ admin @ c:irua:157499			Serial	5235
Permanent link to this record



	Author	Leliaert, J.; Gypens, P.; Milošević, M.V.; Van Waeyenberge, B.; Mulkers, J.
	Title	Coupling of the skyrmion velocity to its breathing mode in periodically notched nanotracks			Type	A1 Journal article
	Year	2019	Publication	Journal of physics: D: applied physics	Abbreviated Journal	J Phys D Appl Phys
	Volume	52	Issue	2	Pages	024003
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	A thorough understanding of the skyrmion motion through nanotracks is a prerequisite to realize the full potential of spintronic applications like the skyrmion racetrack memory. One of the challenges is to place the data, i.e. skyrmions, on discrete fixed positions, e.g. below a read or write head. In the domain-wall racetrack memory, one proposed solution to this problem was patterning the nanotrack with notches. Following this approach, this paper reports on the skyrmion mobility through a nanotrack with periodic notches (constrictions) made using variations in the chiral Dzyaloshinskii-Moriya interaction. We observe that such notches induce a coupling between the mobility and the skyrmion breathing mode, which manifests itself as velocity-dependent oscillations of the skyrmion diameter and plateaus in which the velocity is independent of the driving force. Despite the fact that domain walls are far more rigid objects than skyrmions, we were able to perform an analogous study and, surprisingly, found even larger plateaus of constant velocity. For both systems it is straightforward to tune the velocity at these plateaus by changing the design of the notched nanotrack geometry, e.g. by varying the distance between the notches. Therefore, the notch-induced coupling between the excited modes and the mobility could offer a strategy to stabilize the velocity against unwanted perturbations in racetrack-like applications. In the last part of the paper we focus on the low-current mobility regimes, whose very rich dynamics at nonzero temperatures are very similar to the operating principle of recently developed probabilistic logic devices. This proves that the mobility of nanomagnetic structures through a periodically modulated track is not only interesting from a fundamental point of view, but has a future in many spintronic applications.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000449169100001	Publication Date	2018-10-11
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0022-3727	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.588	Times cited	10	Open Access
	Notes	; This work is supported by Fonds Wetenschappelijk Onderzoek (FWO-Vlaanderen) through Project No. G098917N. JL acknowledges his postdoctoral fellowships by the Ghent University special research fund (BOF) and FWO-Vlaanderen. The authors gratefully acknowledge the support of NVIDIA Corporation through donation of Titan Xp and Titan V GPU cards used for this research. ;			Approved	Most recent IF: 2.588
	Call Number	UA @ admin @ c:irua:155359			Serial	5202
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	Author	Yagmurcukardes, M.
	Title	Monolayer fluoro-InSe : formation of a thin monolayer via fluorination of InSe			Type	A1 Journal article
	Year	2019	Publication	Physical review B	Abbreviated Journal	Phys Rev B
	Volume	100	Issue	2	Pages	024108
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	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.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000477885700003	Publication Date	2019-07-29
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2469-9969; 2469-9950	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.836	Times cited	9	Open Access
	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
	Call Number	UA @ admin @ c:irua:161891			Serial	5423
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	Author	Das, S.; Rata, A.D.; Maznichenko, I., V; Agrestini, I.S.; Pippel, E.; Gauquelin, N.; Verbeeck, J.; Chen, K.; Valvidares, S.M.; Vasili, H.B.; Herrero-Martin, J.; Pellegrin, E.; Nenkov, K.; Herklotz, A.; Ernst, A.; Mertig, I.; Hu, Z.; Doerr, K.
	Title	Low-field switching of noncollinear spin texture at La_0.7Sr_0.3MnO₃-SrRuO₃interfaces			Type	A1 Journal article
	Year	2019	Publication	Physical review B	Abbreviated Journal	Phys Rev B
	Volume	99	Issue	2	Pages	024416
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	Interfaces of ferroic oxides can show complex magnetic textures which have strong impact on spintronics devices. This has been demonstrated recently for interfaces with insulating antiferromagnets such as BiFeO3. Here, noncollinear spin textures which can be switched in very low magnetic field are reported for conducting ferromagnetic bilayers of La0.7Sr0.3MnO3-SrRuO3 (LSMO-SRO). The magnetic order and switching are fundamentally different for bilayers coherently grown in reversed stacking sequence. The SRO top layer forms a persistent exchange spring which is antiferromagnetically coupled to LSMO and drives switching in low fields of a few milliteslas. Density functional theory reveals the crucial impact of the interface termination on the strength of Mn-Ru exchange coupling across the interface. The observation of an exchange spring agrees with ultrastrong coupling for the MnO2/SrO termination. Our results demonstrate low-field switching of noncollinear spin textures at an interface between conducting oxides, opening a pathway for manipulating and utilizing electron transport phenomena in controlled spin textures at oxide interfaces.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000455821400005	Publication Date	2019-01-15
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2469-9969; 2469-9950	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.836	Times cited	19	Open Access	OpenAccess
	Notes	; The research in Halle was supported by Deutsche Forschungsgemeinschaft (DFG), SFB 762 Functional Oxide Interfaces (Projects No. A9 and No. B1). K.C. benefited from support of the DFG (Project 600575). Discussions with M. Trassin, M. Ziese, H. M. Christen, E.-J. Guo, F. Grcondciel, M. Bibes, and H. N. Lee are gratefully acknowledged. N. G. and J. V. acknowledge funding under the GOA project “Solarpaint” of the University of Antwerp. The Qu-Ant-EM microscope was partly funded by the Hercules fund from the Flemish Government. ;			Approved	Most recent IF: 3.836
	Call Number	UA @ admin @ c:irua:156717			Serial	5255
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	Author	Behera, B.C.; Jana, S.; Bhat, S.G.; Gauquelin, N.; Tripathy, G.; Kumar, P.S.A.; Samal, D.
	Title	Evidence for exchange bias coupling at the perovskite/brownmillerite interface in spontaneously stabilized SrCoO_3-\delta/SrCoO_2.5 bilayers			Type	A1 Journal article
	Year	2019	Publication	Physical review B	Abbreviated Journal	Phys Rev B
	Volume	99	Issue	2	Pages	024425
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	Interface effect in complex oxide thin-film heterostructures lies at the vanguard of current research to design technologically relevant functionality and explore emergent physical phenomena. While most of the previous works focus on the perovskite/perovskite heterostructures, the study of perovskite/brownmillerite interfaces remains in its infancy. Here, we investigate spontaneously stabilized perovskite-ferromagnet (SrCoO3-delta)/brownmillerite-antiferromagnet (SrCoO2.5) bilayer with T-N > T-C and discover an unconventional interfacial magnetic exchange bias effect. From magnetometry investigations, it is rationalized that the observed effect stems from the interfacial ferromagnet/antiferromagnet coupling. The possibility for coupled ferromagnet/spin-glass interface engendering such effect is ruled out. Strikingly, a finite coercive field persists in the paramagnetic state of SrCoO3-delta,whereas the exchange bias field vanishes at T-C . We conjecture the observed effect to be due to the effective external quenched staggered field provided by the antiferromagnetic layer for the ferromagnetic spins at the interface. Our results not only unveil a paradigm to tailor the interfacial magnetic properties in oxide heterostructures without altering the cations at the interface, but also provide a purview to delve into the fundamental aspects of exchange bias in such unusual systems, paving a big step forward in thin-film magnetism.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000456481900003	Publication Date	2019-01-23
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2469-9969; 2469-9950	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.836	Times cited	2	Open Access	OpenAccess
	Notes	; We are grateful to Sachin Sarangi for his superb technical support during magnetic measurements. We thank Gopal Pradhan for fruitful discussion. We thank Zhicheng Zhong for reading the manuscript and for suggestions. We thank T. Som for extending laboratory facility. D.S. and B.C.B. acknowledge the financial support from Max-Planck Society through Max Planck Partner Group. S.G.B. acknowledges the INSPIRE Faculty Fellowship Programme (DSTO1899) for the financial support. ;			Approved	Most recent IF: 3.836
	Call Number	UA @ admin @ c:irua:157562			Serial	5248
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	Author	Tiwari, S.; Van de Put, M.L.; Sorée, B.; Vandenberghe, W.G.
	Title	Carrier transport in two-dimensional topological insulator nanoribbons in the presence of vacancy defects			Type	A1 Journal article
	Year	2019	Publication	2D materials	Abbreviated Journal	2D Mater
	Volume	6	Issue	2	Pages	025011
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Using the non-equilibrium Green's function formalism, we study carrier transport through imperfect two-dimensional (2D) topological insulator (TI) ribbons. In particular, we investigate the effect of vacancy defects on the carrier transport in 2D TI ribbons with hexagonal lattice structure. To account for the random distribution of the vacancy defects, we present a statistical study of varying defect densities by stochastically sampling different defect configurations. We demonstrate that the topological edge states of TI ribbons are fairly robust against a high concentration (up to 2%) of defects. At very high defect densities, we observe an increased inter-edge interaction, mediated by the localisation of the edge states within the bulk region. This effect causes significant back-scattering of the, otherwise protected, edge-states at very high defect concentrations (>2%), resulting in a loss of conduction through the TI ribbon. We discuss how this coherent vacancy scattering can be used to our advantage for the development of TI-based transistors. We find that there is an optimal concentration of vacancies yielding an ON-OFF current ratio of up to two orders of magnitude. Finally, we investigate the importance of spin-orbit coupling on the robustness of the edge states in the TI ribbon and show that increased spin-orbit coupling could further increase the ON-OFF ratio.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000457856400002	Publication Date	2019-01-22
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2053-1583	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	6.937	Times cited	3	Open Access
	Notes	; This material is based in part upon work supported by the National Science Foundation under Grant Number 1710066. The project or effort depicted was or is sponsored by the Department of Defense, Defense Threat Reduction Agency. The content of the information does not necessarily reflect the position or the policy of the federal government, and no official endorsement should be inferred. This work was supported by imec's Industrial Affiliation Program. ;			Approved	Most recent IF: 6.937
	Call Number	UA @ admin @ c:irua:157464			Serial	5198
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	Author	Vohra, A.; Khanam, A.; Slotte, J.; Makkonen, I.; Pourtois, G.; Loo, R.; Vandervorst, W.
	Title	Evolution of phosphorus-vacancy clusters in epitaxial germanium			Type	A1 Journal article
	Year	2019	Publication	Journal of applied physics	Abbreviated Journal	J Appl Phys
	Volume	125	Issue	2	Pages	025701
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	The E centers (dopant-vacancy pairs) play a significant role in dopant deactivation in semiconductors. In order to gain insight into dopant-defect interactions during epitaxial growth of in situ phosphorus doped Ge, positron annihilation spectroscopy, which is sensitive to open-volume defects, was performed on Ge layers grown by chemical vapor deposition with different concentrations of phosphorus (similar to 1 x 10(18)-1 x 10(20) cm(-3)). Experimental results supported by first-principles calculations based on the two component density-functional theory gave evidence for the existence of mono-vacancies decorated by several phosphorus atoms as the dominant defect type in the epitaxial Ge. The concentration of vacancies increases with the amount of P-doping. The number of P atoms around the vacancy also increases, depending on the P concentration. The evolution of P-n-V clusters in Ge contributes significantly to the dopant deactivation. Published under license by AIP Publishing.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000455922100057	Publication Date	2019-01-08
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0021-8979; 1089-7550	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.068	Times cited	5	Open Access	Not_Open_Access
	Notes				Approved	Most recent IF: 2.068
	Call Number	UA @ admin @ c:irua:156722			Serial	5274
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	Author	Sirotina, A.P.; Callaert, C.; Volykhov, A.A.; Frolov, A.S.; Sanchez-Barriga, J.; Knop-Gericke, A.; Hadermann, J.; Yashina, L.V.
	Title	Mechanistic studies of gas reactions with multicomponent solids : what can we learn by combining NAP XPS and atomic resolution STEM/EDX?			Type	A1 Journal article
	Year	2019	Publication	The journal of physical chemistry: C : nanomaterials and interfaces	Abbreviated Journal	J Phys Chem C
	Volume	123	Issue	43	Pages	26201-26210
	Keywords	A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
	Abstract	Rapid development of experimental techniques has enabled real time studies of solid gas reactions at the level reaching the atomic scale. In the present paper, we focus on a combination of atomic resolution STEM/EDX, which visualizes the reaction zone, and near ambient pressure (NAP) XPS, which collects information for a surface layer of variable thickness under reaction conditions. We compare the behavior of two affined topological insulators, Bi2Te3 and Sb2Te3. We used a simple reaction with molecular oxygen occurring at 298 K, which is of practical importance to avoid material degradation. Despite certain limitations, a combination of in situ XPS and ex situ cross-sectional STEM/EDX allowed us to obtain a self-consistent picture of the solid gas reaction mechanism for oxidation of Sb2Te3 and Bi2Te3 crystals, which includes component redistribution between the oxide and the subsurface layer and Te segregation with formation of a thin ordered layer at the interface. The process is multistep in case of both compounds. At the very beginning of the oxidation process the reactivity is determined by the energy benefit of the corresponding element oxygen bond formation. Further in the oxidation process, the behavior of these two compounds becomes similar and features component redistribution between the oxide and the subsurface layer.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000493865700019	Publication Date	2019-10-03
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1932-7447; 1932-7455	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.536	Times cited		Open Access
	Notes				Approved	Most recent IF: 4.536
	Call Number	UA @ admin @ c:irua:164664			Serial	6310
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