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Author Tarasov, A.; Hu, Z.-Y.; Meledina, M.; Trusov, G.; Goodilin, E.; Van Tendeloo, G.; Dobrovolsky, Y.
Title One-Step Microheterogeneous Formation of Rutile@Anatase Core–Shell Nanostructured Microspheres Discovered by Precise Phase Mapping Type A1 Journal article
Year 2017 Publication The journal of physical chemistry: C : nanomaterials and interfaces Abbreviated Journal J Phys Chem C
Volume 121 Issue 121 Pages 4443-4450
Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
Abstract Nanostructured core−shell microspheres with a rough rutile core and a thin anatase shell are synthesized via a one-step heterogeneous templated hydrolysis process of TiCl4 vapor on the aerosol water−air interface. The rutile-in-anatase core−shell structure has been evidenced by different electron microscopy techniques, including electron energy-loss spectroscopy and 3D electron tomography. A new mechanism for the formation of a crystalline rutile core inside the anatase shell is proposed based on a statistical evaluation of a large number of electron microscopy data. We found that the control over the TiCl4 vapor pressure, the ratio between TiCl4 and H2O aerosol, and the reaction conditions plays a crucial role in the formation of the core−shell morphology and increases the yield of nanostructured microspheres.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000395616200038 Publication Date 2017-03-02
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 4 Open Access (down) OpenAccess
Notes Z.-Y.H., M. M., and G.V.T. acknowledge support from the the EC Framework 7 program ESTEEM2 (Reference 312483). Approved Most recent IF: 4.536
Call Number EMAT @ emat @ c:irua:141720 Serial 4472
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Author Béché, A.; Juchtmans, R.; Verbeeck, J.
Title Efficient creation of electron vortex beams for high resolution STEM imaging Type A1 Journal article
Year 2017 Publication Ultramicroscopy Abbreviated Journal Ultramicroscopy
Volume 178 Issue 178 Pages 12-19
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract The recent discovery of electron vortex beams carrying quantised angular momentum in the TEM has led to an active field of research, exploring a variety of potential applications including the possibility of mapping magnetic states at the atomic scale. A prerequisite for this is the availability of atomic sized electron vortex beams at high beam current and mode purity. In this paper we present recent progress showing that by making use of the Aharonov-Bohm effect near the tip of a long single domain ferromagnetic Nickel needle, a very efficient aperture for the production of electron vortex beams can be realised. The aperture transmits more than 99% of all electrons and provides a vortex mode purity of up to 92%. Placing this aperture in the condenser plane of a state of the art Cs corrected microscope allows us to demonstrate atomic resolution HAADF STEM images with spatial resolution better than 1 Angstrom, in agreement with theoretical expectations and only slightly inferior to the performance of a non-vortex probe on the same instrument.
Address EMAT, University of Antwerp, Groenenborgerlaan 171, 2020 Antwerp, Belgium
Corporate Author Thesis
Publisher Place of Publication Editor
Language English Wos 000403862900003 Publication Date 2016-05-10
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0304-3991 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 2.843 Times cited 30 Open Access (down) OpenAccess
Notes A.B. and J.V. acknowledge funding from the European Research Council under the 7th Framework Program (FP7), ERC Starting Grant No. 278510 VORTEX. J.V. acknowledges funding from FWO project G.0044.13N ('Charge ordering').; ECASJO_; Approved Most recent IF: 2.843
Call Number c:irua:134085 c:irua:134085UA @ admin @ c:irua:134085 Serial 4094
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Author Asapu, R.; Claes, N.; Bals, S.; Denys, S.; Detavernier, C.; Lenaerts, S.; Verbruggen, S.W.
Title Silver-polymer core-shell nanoparticles for ultrastable plasmon-enhanced photocatalysis Type A1 Journal article
Year 2017 Publication Applied catalysis : B : environmental Abbreviated Journal Appl Catal B-Environ
Volume 200 Issue 200 Pages 31-38
Keywords A1 Journal article; Electron microscopy for materials research (EMAT); Sustainable Energy, Air and Water Technology (DuEL)
Abstract Affordable silver-polymer core-shell nanoparticles are prepared using the layer-by-layer (LbL) technique. The metallic silver core is encapsulated with an ultra-thin protective shell that prevents oxidation and clustering without compromising the plasmonic properties. The core-shell nanoparticles retain their plasmonic near field enhancement effect, as studied from finite element numerical simulations. Control over the shell thickness up to the sub-nanometer level is there for key. The particles are used to prepare a plasmonic Ag-TiO2 photocatalyst of which the gas phase photocatalytic activity is monitored over a period of four months. The described system outperforms pristine TiO2 and retains its plasmonic enhancement in contrast to TiO2 modified with bare silver nanoparticles. With this an important step is made toward the development of long-term stable plasmonic (photocatalytic) applications.
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Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000384775600004 Publication Date 2016-06-28
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0926-3373 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 9.446 Times cited 45 Open Access (down) OpenAccess
Notes CD, SL and SWV acknowledge the Research Foundation − Flanders (FWO) for financial support. CD further acknowledges BOF-UGent (GOA 01G01513) and the Hercules Foundation (AUGE/09/014). SB acknowledges the European Research Council for the ERC Starting Grant #335078-COLOURATOM.; ECAS_Sara; (ROMEO:green; preprint:; postprint:can ; pdfversion:cannot); Approved Most recent IF: 9.446
Call Number c:irua:134384 c:irua:134384UA @ admin @ c:irua:134384 Serial 4104
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Author Conings, B.; Bretschneider, S.A.; Babayigit, A.; Gauquelin, N.; Cardinaletti, I.; Manca, J.V.; Verbeeck, J.; Snaith, H.J.; Boyen, H.-G.
Title Structure-property relations of methylamine vapor treated hybrid perovskite CH3NH3PbI3 films and solar cells Type A1 Journal article
Year 2017 Publication ACS applied materials and interfaces Abbreviated Journal Acs Appl Mater Inter
Volume 9 Issue 9 Pages 8092-8099
Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
Abstract The power conversion efficiency of halide perovskite solar cells is heavily dependent on the perovskite layer being sufficiently smooth and pinhole-free. It has been shown that these features can be obtained even when starting out from rough and discontinuous perovskite film, by briefly exposing it to methylamine (MA) vapor. The exact underlying physical mechanisms of this phenomenon are, however, still unclear. By investigating smooth, MA treated films, based on very rough and discontinuous reference films of methylammonium triiode (MAPbI3), considering their morphology, crystalline features, local conductive properties, and charge carrier lifetime, we unravel the relation between their characteristic physical qualities and their performance in corresponding solar cells. We discover that the extensive improvement in photovoltaic performance upon MA treatment is a consequence of the induced morphological enhancement of the perovskite layer, together with improved electron injection into TiO2, which in fact compensates for an otherwise compromised bulk electronic quality, simultaneously caused by the MA treatment.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000396186000025 Publication Date 2017-02-10
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 43 Open Access (down) OpenAccess
Notes This work was financially supported by BOF (Hasselt University) and the Research Fund Flanders (FWO). B.C. is a postdoctoral research fellow of the FWO. A.B. is financially supported by FWO and Imec. J.V. and N.G. acknowledge funding from GOA project “Solarpaint” of the University of Antwerp and FWO project G.0044.13N “Charge ordering”. The Qu-Ant-EM microscope used for this study was partly funded by the Hercules fund from the Flemish Government. The authors thank Tim Vangerven for Urbach energy determination, and Johnny Baccus and Jan Mertens for technical support. Approved Most recent IF: 7.504
Call Number EMAT @ emat @ c:irua:140849 Serial 4422
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Author Matsubara, M.; Saniz, R.; Partoens, B.; Lamoen, D.
Title Doping anatase TiO2with group V-b and VI-b transition metal atoms: a hybrid functional first-principles study Type A1 Journal article
Year 2017 Publication Physical chemistry, chemical physics Abbreviated Journal Phys Chem Chem Phys
Volume 19 Issue 19 Pages 1945-1952
Keywords A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)
Abstract We investigate the role of transition metal atoms of group V-b (V, Nb, Ta) and VI-b (Cr, Mo, W) as n- or p-type dopants in anatase TiO$2$ using thermodynamic

principles and density functional theory with the Heyd-Scuseria-Ernzerhof HSE06 hybrid functional. The HSE06 functional provides a realistic value for the band gap, which ensures a correct classification of dopants as shallow or deep donors or acceptors. Defect formation energies and thermodynamic transition levels are calculated taking into account the constraints imposed by the stability of TiO$2$ and the solubility limit of the impurities.

Nb, Ta, W and Mo are identified as shallow donors. Although W provides two electrons, Nb and Ta show a considerable lower formation energy, in particular under O-poor conditions. Mo donates in principle one electron, but under specific conditions can turn into a double donor. V impurities are deep donors and Cr

shows up as an amphoteric defect, thereby acting as an electron trapping center in n-type TiO$_2$ especially under O-rich conditions. A comparison with the available experimental data yields excellent agreement.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000394426400027 Publication Date 2016-12-12
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1463-9076 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 4.123 Times cited 19 Open Access (down) OpenAccess
Notes We gratefully acknowledge financial support from the IWTVlaanderenthrough projects G.0191.08 and G.0150.13, and the BOF-NOI of the University of Antwerp. This work was carried out using the HPC infrastructure of the University of Antwerp (CalcUA), a division of the Flemish Supercomputer Center VSC, which is funded by the Hercules foundation. M. M. acknowledges financial support from the GOA project ‘‘XANES meets ELNES’’ of the University of Antwerp. Approved Most recent IF: 4.123
Call Number EMAT @ emat @ c:irua:140835 Serial 4421
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Author Jany, B.R.; Gauquelin, N.; Willhammar, T.; Nikiel, M.; van den Bos, K.H.W.; Janas, A.; Szajna, K.; Verbeeck, J.; Van Aert, S.; Van Tendeloo, G.; Krok, F.
Title Controlled growth of hexagonal gold nanostructures during thermally induced self-assembling on Ge(001) surface Type A1 Journal article
Year 2017 Publication Scientific reports Abbreviated Journal Sci Rep-Uk
Volume 7 Issue 7 Pages 42420
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract Nano-sized gold has become an important material in various fields of science and technology, where control over the size and crystallography is desired to tailor the functionality. Gold crystallizes in the face-centered cubic (fcc) phase, and its hexagonal closed packed (hcp) structure is a very unusual and rare phase. Stable Au hcp phase has been reported to form in nanoparticles at the tips of some Ge nanowires. It has also recently been synthesized in the form of thin graphene-supported sheets which are unstable under electron beam irradiation. Here, we show that stable hcp Au 3D nanostructures with well-defined crystallographic orientation and size can be systematically created in a process of thermally induced self-assembly of thin Au layer on Ge(001) monocrystal. The Au hcp crystallite is present in each Au nanostructure and has been characterized by different electron microscopy techniques. We report that a careful heat treatment above the eutectic melting temperature and a controlled cooling is required to form the hcp phase of Au on a Ge single crystal. This new method gives scientific prospects to obtain stable Au hcp phase for future applications in a rather simple manner as well as redefine the phase diagram of Gold with Germanium.
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Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000393940700001 Publication Date 2017-02-14
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 25 Open Access (down) OpenAccess
Notes The authors gratefully acknowledge the financial support from the Polish National Science Center, grant no. DEC-2012/07/B/ST5/00906. N.G., G.V.T. and J.V. acknowledge the European Union (EU) Council under the 7th Framework Program (FP7) ERC Starting Grant 278510 VORTEX for support. The Research Foundation Flanders is acknowledged through project fundings (G.0374.13N, G.0368.15N, G.0369.15N) and for a Ph.D. research grant to K.H.W.v.d.B. The microscope was partly funded by the Hercules Fund from the Flemish Government. T.W. acknowledges the Swedish Research Council for an international postdoc grant. The research leading to these results has received funding from the European Union Seventh Framework Programme under Grant Agreement 312483–ESTEEM2 (Integrated Infrastructure Initiative–I3). Part of the research was carried out with equipment purchased with financial support from the European Regional Development Fund in the framework of the Polish Innovation Economy Operational Program (Contract No. POIG.02.01.00-12-023/08). Approved Most recent IF: 4.259
Call Number EMAT @ emat @ c:irua:140846UA @ admin @ c:irua:140846 Serial 4423
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Author Van der Paal, J.; Verheyen, C.; Neyts, E.C.; Bogaerts, A.
Title Hampering Effect of Cholesterol on the Permeation of Reactive Oxygen Species through Phospholipids Bilayer: Possible Explanation for Plasma Cancer Selectivity Type A1 Journal article
Year 2017 Publication Scientific reports Abbreviated Journal Sci Rep-Uk
Volume 7 Issue 7 Pages 39526
Keywords A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract In recent years, the ability of cold atmospheric pressure plasmas (CAPS) to selectively induce cell death in cancer cells has been widely established. This selectivity has been assigned to the reactive oxygen and nitrogen species (RONS) created in CAPs. To provide new insights in the search for an explanation

for the observed selectivity, we calculate the transfer free energy of multiple ROS across membranes containing a varying amount of cholesterol. The cholesterol fraction is investigated as a selectivity parameter because membranes of cancer cells are known to contain lower fractions of cholesterol compared to healthy cells. We find that cholesterol has a significant effect on the permeation of

reactive species across a membrane. Indeed, depending on the specific reactive species, an increasing cholesterol fraction can lead to (i) an increase of the transfer free energy barrier height and width, (ii) the formation of a local free energy minimum in the center of the membrane and (iii) the creation of extra free energy barriers due to the bulky sterol rings. In the context of plasma oncology, these observations suggest that the increased ingress of RONS in cancer cells can be explained by the decreased cholesterol fraction of their cell membrane.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000391306900001 Publication Date 2017-01-06
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 27 Open Access (down) OpenAccess
Notes The authors acknowledge financial support from the Fund for Scientific Research (FWO) Flanders, grant number 11U5416N. The calculations were performed in part using the Turing HPC infrastructure of the CalcUA core facility of the Universiteit Antwerpen, a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the Universiteit Antwerpen. Approved Most recent IF: 4.259
Call Number PLASMANT @ plasmant @ c:irua:139512 Serial 4340
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Author van der Rest, A.; Idrissi, H.; Henry, F.; Favache, A.; Schryvers, D.; Proost, J.; Raskin, J.-P.; Van Overmeere, Q.; Pardoen, T.
Title Mechanical behavior of ultrathin sputter deposited porous amorphous Al2O3 films Type A1 Journal article
Year 2017 Publication Acta materialia Abbreviated Journal Acta Mater
Volume 125 Issue 125 Pages 27-37
Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
Abstract The determination of the mechanical properties of porous amorphous Al2O3 thin films is essential to address reliability issues in wear-resistant, optical and electronic coating applications. Testing the mechanical properties of Al2O3 films thinner than 200 nm is challenging, and the link between the mechanical behavior and the microstructure of such films is largely unknown. Herein, we report on the elastic and viscoplastic mechanical properties of amorphous Al2O3 thin films synthesized by reactive magnetron sputtering using a combination of internal stress, nanoindentation, and on-chip uniaxial tensile testing, together with mechanical homogenization models to separate the effect of porosity from intrinsic variations of the response of the sound material. The porosity is made of voids with 2e30 nm diameter. The Young's modulus and hardness of the films decrease by a factor of two when the deposition pressure increases from 1.2 to 8 mTorr. The contribution of porosity was found to be small, and a change in the atomic structure of the amorphous Al2O3 matrix is hypothesized to be the main contributing factor. The activation volume associated to the viscoplastic deformation mechanism is around 100 Å3. Differences in the atomic structure of the films could not be revealed by electron diffraction, pointing to a minute effect of atomic arrangement on the elastic properties.
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Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000394201500003 Publication Date 2016-12-02
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1359-6454 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 5.301 Times cited 5 Open Access (down) OpenAccess
Notes This work has been funded by the Belgian Science Policy through the IAP 7/21 project. The support of the ‘Fonds Belge pour la Recherche dans l’Industrie et l’Agriculture (FRIA)’ for A.v.d.R. is also gratefully acknowledged, as well as the support of FNRS through the grant PDR T.0122.13 “Mecano”. Approved Most recent IF: 5.301
Call Number EMAT @ emat @ c:irua:138990 Serial 4330
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Author Snoeckx, R.; Ozkan, A.; Reniers, F.; Bogaerts, A.
Title The Quest for Value-Added Products from Carbon Dioxide and Water in a Dielectric Barrier Discharge: A Chemical Kinetics Study Type A1 Journal article
Year 2017 Publication Chemsuschem Abbreviated Journal Chemsuschem
Volume 10 Issue 10 Pages 409-424
Keywords A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract Recycling of carbon dioxide by its conversion into value-added products has gained significant interest owing to the role it can play for use in an anthropogenic carbon cycle. The combined conversion with H2O could even mimic the natural photosynthesis process. An interesting gas conversion technique currently being considered in the field of CO2 conversion is plasma technology. To investigate whether it is also promising for this combined conversion, we performed a series of experiments and developed a chemical kinetics plasma chemistry model for a deeper understanding of the process. The main products formed were the syngas components CO and H2, as well as O2 and H2O2, whereas methanol formation was only observed in the parts-per-billion to parts-per-million range. The syngas ratio, on the other hand, could easily be controlled by varying both the water content and/or energy input. On the basis of the model, which was validated with experimental results, a chemical kinetics analysis was performed, which allowed the construction and investigation of the different pathways leading to the observed experimental results and which helped to clarify these results. This approach allowed us to evaluate this technology on the basis of its underlying chemistry and to propose solutions on how to further improve the formation of value-added products by using plasma technology.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000394571900012 Publication Date 2016-11-25
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1864-5631 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 7.226 Times cited 25 Open Access (down) OpenAccess
Notes The authors acknowledge financial support from the Inter-university Attraction Pole (IAP; grant number IAP-VII/12, P7/34) program “PSI-Physical Chemistry of Plasma-Surface Interactions”, financially supported by the Belgian Federal Office for Science Policy (BELSPO), as well as the Fund for Scientific Research Flanders (FWO; grant number G.0066.12N). This work was performed in part using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen, a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the University of Antwerp. We also would like to thank the financial support given by “Fonds David et Alice Van Buuren”. Finally, we are very grateful to M. Kushner for providing the Global kin code, to T. Dufour for his support during the experiments, and to R. Aerts for his support during the model development. Approved Most recent IF: 7.226
Call Number PLASMANT @ plasmant @ c:irua:139880 Serial 4412
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Author Sun, S.R.; Kolev, S.; Wang, H.X.; Bogaerts, A.
Title Coupled gas flow-plasma model for a gliding arc: investigations of the back-breakdown phenomenon and its effect on the gliding arc characteristics Type A1 Journal article
Year 2017 Publication Plasma sources science and technology Abbreviated Journal Plasma Sources Sci T
Volume 26 Issue 26 Pages 015003
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract We present a 3D and 2D Cartesian quasi-neutral plasma model for a low current argon gliding arc discharge, including strong interactions between the gas flow and arc plasma column.

The 3D model is applied only for a short time of 0.2 ms due to its huge computational cost. It mainly serves to verify the reliability of the 2D model. As the results in 2D compare well with those in 3D, they can be used for a better understanding of the gliding arc basic characteristics. More specifically, we investigate the back-breakdown phenomenon induced by an artificially controlled plasma channel, and we discuss its effect on the gliding arc characteristics. The

back-breakdown phenomenon, or backward-jump motion of the arc, as observed in the experiments, results in a drop of the gas temperature, as well as in a delay of the arc velocity with respect to the gas flow velocity, allowing more gas to pass through the arc, and thus increasing the efficiency of the gliding arc for gas treatment applications.
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Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000419253000001 Publication Date 2016-11-22
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1361-6595 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.302 Times cited 9 Open Access (down) OpenAccess
Notes This work is financially supported by the Methusalem financing, by the Fund for Scientific Research Flanders (FWO) and by the IAP/7 (Inter-university Attraction Pole) program ‘Physical Chemistry of Plasma-Surface Interactions’ from the Belgian Federal Office for Science Policy (BELSPO). The work was carried out in part using the Turing HPC infrastructure of the CalcUA core facility of the Universiteit Antwerpen, a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the Universiteit Antwerpen. This work was also supported by the National Natural Science Foundation of China (Grant Nos. 11275021, 11575019). S R Sun thanks the financial support from the China Scholarship Council. Approved Most recent IF: 3.302
Call Number PLASMANT @ plasmant @ c:irua:138993 Serial 4337
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Author Samaeeaghmiyoni, V.; Idrissi, H.; Groten, J.; Schwaiger, R.; Schryvers, D.
Title Quantitative in-situ TEM nanotensile testing of single crystal Ni facilitated by a new sample preparation approach Type A1 Journal article
Year 2017 Publication Micron Abbreviated Journal Micron
Volume 94 Issue 94 Pages 66-73
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract Twin-jet electro-polishing and Focused Ion Beam (FIB) were combined to produce small size Nickel single crystal specimens for quantitative in-situ nanotensile experiments in the transmission electron microscope. The combination of these techniques allows producing samples with nearly defect-free zones in the centre in contrast to conventional FIB-prepared samples. Since TEM investigations can be performed on the electro-polished samples prior to in-situ TEM straining, specimens with desired crystallographic orientation and initial microstructure can be prepared. The present results reveal a dislocation nucleation controlled plasticity, in which small loops induced by FIB near the edges of the samples play a central role.
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Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000393247300008 Publication Date 2016-12-21
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0968-4328 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 1.98 Times cited 11 Open Access (down) OpenAccess
Notes This research has been performed with the financial support of the Belgian Science Policy (Belspo) under the framework of the interuniversity attraction poles program, IAP7/21. Financial support from the Flemish (FWO) and German Research Foundation (DFG) through the European M-ERA.NET project “FaSS” (Fatigue Simulation near Surfaces) under the grant numbers GA.014.13N and SCHW855/5-1, respectively, is gratefully acknowledged. V. Samaeeaghmiyoni also acknowledges the FWO research project G012012N “Understanding nanocrystalline mechanical behaviour from structural investigations”. H. Idrissi is currently mandated by the Belgian National Fund for Scientific Research (FSR-FNRS). Approved Most recent IF: 1.98
Call Number EMAT @ emat @ c:irua:139515 Serial 4341
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Author Garzia Trulli, M.; Claes, N.; Pype, J.; Bals, S.; Baert, K.; Terryn, H.; Sardella, E.; Favia, P.; Vanhulsel, A.
Title Deposition of aminosilane coatings on porous Al2O3microspheres by means of dielectric barrier discharges Type A1 Journal article
Year 2017 Publication Plasma processes and polymers Abbreviated Journal Plasma Process Polym
Volume 14 Issue 14 Pages 1600211
Keywords A1 Journal article; Electron microscopy for materials research (EMAT); Laboratory of adsorption and catalysis (LADCA)
Abstract Advances in the synthesis of porous microspheres and in their functionalization are increasing the interest in applications of alumina. This paper deals with coatings plasma deposited from 3-aminopropyltriethoxysilane by means of dielectric barrier discharges on alumina porous microspheres, shaped by a vibrational droplet coagulation technique. Aims of the work are the functionalization of the particles with active amino groups, as well as the evaluation of their surface coverage and of the penetration of the coatings into their pores. A multi-diagnostic approach was used for the chemical/morphological characterization of the particles. It was found that 5 min exposure to plasma discharges promotes the deposition of homogeneous coatings onto the microspheres and within their pores, down to 1 μm.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000410773200003 Publication Date 2017-01-05
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1612-8850 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 2.846 Times cited 8 Open Access (down) OpenAccess
Notes The technical assistance of the VITO staff (Materials Dpt.) is gratefully acknowledged, especially D. Havermans, E. Van Hoof, R. Kemps (SEM-EDX), and A. De Wilde (Hg Porosimetry). Drs. S. Mullens and G. Scheltjens are kindly acknowledged for constructive discussions. Strategic Initiative Materials in Flanders (SIM) is gratefully acknowledged for its financial support. This research was carried out in the framework of the SIM-TRAP program (Tools for rational processing of nano-particles: controlling and tailoring nanoparticle based or nanomodified particle based materials). N. Claes and S. Bals acknowledge financial support from European Research Council (ERC Starting Grant #335078-COLOURATOM). (ROMEO:white; preprint:; postprint:restricted ; pdfversion:cannot); saraecas; ECAS_Sara; Approved Most recent IF: 2.846
Call Number EMAT @ emat @ c:irua:139511UA @ admin @ c:irua:139511 Serial 4342
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Author Shirazi, M.; Neyts, E.C.; Bogaerts, A.
Title DFT study of Ni-catalyzed plasma dry reforming of methane Type A1 Journal article
Year 2017 Publication Applied catalysis : B : environmental Abbreviated Journal Appl Catal B-Environ
Volume 205 Issue 205 Pages 605-614
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract tWe investigated the plasma-assisted catalytic reactions for the production of value-added chemicalsfrom Ni-catalyzed plasma dry reforming of methane by means of density functional theory (DFT). Weinspected many activation barriers, from the early stage of adsorption of the major chemical fragmentsderived fromCH4andCO2molecules up to the formation of value-added chemicals at the surface, focusingon the formation of methanol, as well as the hydrogenation of C1and C2hydrocarbon fragments. Theactivation barrier calculations show that the presence of surface-bound H atoms and in some cases alsoremaining chemical fragments at the surface facilitates the formation of products. This implies that thehydrogenation of a chemical fragment on the hydrogenated crystalline surface is energetically favouredcompared to the simple hydrogenation of the chemical fragment at the bare Ni(111) surface. Indeed, thepresence of hydrogen modifies the electronic structure of the surface and the course of the reactions.We therefore conclude that surface-bound H atoms, and to some extent also the remaining chemicalfragments at the crystalline surface, induce the following effects: they facilitate associative desorption ofmethanol and ethane by increasing the rate of H-transfer to the adsorbed fragments while they impedehydrogenation of ethylene to ethane, thus promoting again the desorption of ethylene. Overall, they thusfacilitate the catalytic conversion of the formed fragments from CH4and CO2, into value-added chemicals.Finally, we believe that the retention of methane fragments, especially CH3, in the presence of surface-boundHatoms (as observed here for Ni) can be regarded as an identifier for the proper choice of a catalystfor the production of value-added chemicals.
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Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000393931000063 Publication Date 2017-01-05
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0926-3373 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 9.446 Times cited 26 Open Access (down) OpenAccess
Notes Financial support from the Reactive Atmospheric Plasmaprocessing –eDucation network (RAPID), through the EU 7thFramework Programme (grant agreement no. 606889) is grate-fully acknowledged. The calculations were performed using theTuring HPC infrastructure at the CalcUA core facility of the Univer-siteit Antwerpen, a division of the Flemish Supercomputer CenterVSC, funded by the Hercules Foundation, the Flemish Approved Most recent IF: 9.446
Call Number PLASMANT @ plasmant @ c:irua:139514 Serial 4343
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Author Yusupov, M.; Van der Paal, J.; Neyts, E.C.; Bogaerts, A.
Title Synergistic effect of electric field and lipid oxidation on the permeability of cell membranes Type A1 Journal article
Year 2017 Publication Biochimica et biophysica acta : G : general subjects Abbreviated Journal Bba-Gen Subjects
Volume 1861 Issue 1861 Pages 839-847
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract Background: Strong electric fields are knownto affect cell membrane permeability,which can be applied for therapeutic purposes, e.g., in cancer therapy. A synergistic enhancement of this effect may be accomplished by the presence of reactive oxygen species (ROS), as generated in cold atmospheric plasmas. Little is known about the synergy between lipid oxidation by ROS and the electric field, nor on howthis affects the cell membrane permeability.

Method: We here conduct molecular dynamics simulations to elucidate the dynamics of the permeation process under the influence of combined lipid oxidation and electroporation. A phospholipid bilayer (PLB), consisting of di-oleoyl-phosphatidylcholine molecules covered with water layers, is used as a model system for the plasma membrane.

Results and conclusions:Weshow howoxidation of the lipids in the PLB leads to an increase of the permeability of the bilayer to ROS, although the permeation free energy barriers still remain relatively high. More importantly, oxidation of the lipids results in a drop of the electric field threshold needed for pore formation (i.e., electroporation) in the PLB. The created pores in the membrane facilitate the penetration of reactive plasma species deep into the cell interior, eventually causing oxidative damage.

General significance: This study is of particular interest for plasma medicine, as plasma generates both ROS and electric fields, but it is also of more general interest for applications where strong electric fields and ROS both come into play.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000397366200012 Publication Date 2017-01-27
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0304-4165 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 4.702 Times cited Open Access (down) OpenAccess
Notes This work is financially supported by the Fund for Scientific Research Flanders (FWO; grant numbers: 1200216N and 11U5416N). The work was carried out using the Turing HPC infrastructure of the CalcUA core facility of the Universiteit Antwerpen, a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flem Approved Most recent IF: 4.702
Call Number PLASMANT @ plasmant @ c:irua:140095 Serial 4413
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Author Ozkan, A.; Bogaerts, A.; Reniers, F.
Title Routes to increase the conversion and the energy efficiency in the splitting of CO2by a dielectric barrier discharge Type A1 Journal article
Year 2017 Publication Journal of physics: D: applied physics Abbreviated Journal J Phys D Appl Phys
Volume 50 Issue 50 Pages 084004
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract Here, we present routes to increase CO2 conversion into CO using an atmospheric pressure dielectric-barrier discharge. The change in conversion as a function of simple plasma parameters, such as power, flow rate, but also frequency, on-and-off power pulse, thickness and the chemical nature of the dielectric, wall and gas temperature, are described. By means of an in-depth electrical characterization of the discharge (effective plasma voltage, dielectric voltage, plasma current, number and lifetime of the microdischarges), combined with infrared analysis of the walls of the reactor, optical emission spectroscopy for the gas temperature, and mass spectrometry for the CO2 conversion, we propose a global interpretation of the effect of all the experimental parameters on the conversion and efficiency of the reaction.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000395400700001 Publication Date 2017-01-30
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 28 Open Access (down) OpenAccess
Notes The authors acknowledge financial support from the IAPVII/ 12, P7/34 (Interuniversity Attraction Pole) program PSIPhysical Chemistry of Plasma–Surface Interaction financially supported by the Belgian Federal Office for Science Policy (BELSPO). A Ozkan would like to thank the financial support given by the Fonds David et Alice Van Buuren. Approved Most recent IF: 2.588
Call Number PLASMANT @ plasmant @ c:irua:140093 Serial 4415
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Author Bogaerts, A.; Aghaei, M.
Title Inductively coupled plasma-mass spectrometry: insights through computer modeling Type A1 Journal article
Year 2017 Publication Journal of analytical atomic spectrometry Abbreviated Journal J Anal Atom Spectrom
Volume 32 Issue 32 Pages 233-261
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract In this tutorial review paper, we illustrate how computer modeling can contribute to a better insight in inductively coupled plasma-mass spectrometry (ICP-MS). We start with a brief overview on previous efforts, studying the fundamentals of the ICP and ICP-MS, with main focus on previous modeling activities. Subsequently, we explain in detail the model that we developed in previous years, and we show typical calculation results, illustrating the plasma characteristics, gas flow patterns and the sample transport, evaporation and ionization. We also present the effect of various experimental parameters, such as operating conditions, geometrical aspects and sample characteristics, to illustrate how modeling can help to elucidate the optimal conditions for improved analytical performance.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000395529800002 Publication Date 2016-12-07
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0267-9477 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.379 Times cited 14 Open Access (down) OpenAccess
Notes The authors are very grateful to H. Lindner for the initial model development and for the many interesting discussions. They also gratefully acknowledge nancial support from the Fonds voor Wetenschappelijk Onderzoek (FWO; Grant number 6713). The calculations were carried out 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. Approved Most recent IF: 3.379
Call Number PLASMANT @ plasmant @ c:irua:140074 Serial 4416
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Author Lu, J.; Bartholomeeusen, E.; Sels, B.F.; Schryvers, D.
Title Internal architecture of coffin-shaped ZSM-5 zeolite crystals with hourglass contrast unravelled by focused ion beam-assisted transmission electron microscopy: INTERNAL ARCHITECTURE OF COFFIN-SHAPED Type A1 Journal article
Year 2017 Publication Journal of microscopy Abbreviated Journal J Microsc-Oxford
Volume 265 Issue 265 Pages 27-33
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract Optical microscopy, focused ion beam and transmission electron microscopy are combined to study the internal architecture in a coffin-shaped ZSM-5 crystal showing an hourglass contrast in optical microscopy. Based on parallel lamellas from different positions in the crystal, the orientation relationships between the intergrowth components of the crystal are studied and the internal architecture and growth mechanism are illustrated. The crystal is found to contain two pyramid-like components aside from a central component. Both pyramid-like components are rotated by 90 degrees along the common c-axis and with respect to the central component while the interfaces between the components show local zig-zag feature, the latter indicating variations in relative growth velocity of the two components. The pyramid-like intergrowth components are larger and come closer to one another in the middle of the crystal than at the edges, but they do not connect. A model of multisite nucleation and growth of 90 degrees intergrowth components is proposed.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000392487400004 Publication Date 2016-08-19
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0022-2720 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 1.692 Times cited 4 Open Access (down) OpenAccess
Notes Fonds Wetenschappelijk Onderzoek, G.0603.10N ; Approved Most recent IF: 1.692
Call Number EMAT @ emat @ c:irua:141015 Serial 4437
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Author Verlackt, C.C.W.; Neyts, E.C.; Bogaerts, A.
Title Atomic scale behavior of oxygen-based radicals in water Type A1 Journal article
Year 2017 Publication Journal of physics: D: applied physics Abbreviated Journal J Phys D Appl Phys
Volume 50 Issue 50 Pages 11LT01
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract Cold atmospheric pressure plasmas in and in contact with liquids represent a growing field of research for various applications. Understanding the interactions between the plasma generated species and the liquid is crucial. In this work we perform molecular dynamics (MD) simulations based on a quantum mechanical method, i.e. density-functional based tight-binding (DFTB), to examine the interactions of OH radicals and O atoms in bulk water. Our calculations reveal that the transport of OH radicals through water is not only governed by diffusion, but also by an equilibrium reaction of H-abstraction with water molecules. Furthermore, when two OH radicals encounter each other, they either form a stable cluster, or react, resulting in the formation of a new water molecule and an O atom. In addition,

the O atoms form either oxywater (when in singlet configuration) or they remain stable in solution (when in triplet configuration), stressing the important role that O atoms can play in aqueous solution, and in contact with biomolecules. Our observations are in line with both experimental and ab initio results from the literature.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000415252400001 Publication Date 2017-02-13
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 11 Open Access (down) OpenAccess
Notes The authors thank Peter Bruggeman (University of Minnesota, USA) and Jan Benedikt (Ruhr-Universität Bochum, Germany) for the interesting discussions regarding the existence of O in aqueous solutions. Furthermore, they acknowledge financial support from the Fund for Scientific Research (FWO) Flanders (project number G012413N). The calculations were performed using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen, a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the Universiteit Antwerpen. Approved Most recent IF: 2.588
Call Number PLASMANT @ plasmant @ c:irua:140845 Serial 4420
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Author Khalilov, U.; Bogaerts, A.; Xu, B.; Kato, T.; Kaneko, T.; Neyts, E.C.
Title How the alignment of adsorbed ortho H pairs determines the onset of selective carbon nanotube etching Type A1 Journal article
Year 2017 Publication Nanoscale Abbreviated Journal Nanoscale
Volume 9 Issue 9 Pages 1653-1661
Keywords A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract Unlocking the enormous technological potential of carbon nanotubes strongly depends on our ability to specifically produce metallic or semiconducting tubes. While selective etching of both has already been demonstrated, the underlying reasons, however, remain elusive as yet. We here present computational and experimental evidence on the operative mechanisms at the atomic scale. We demonstrate that during the adsorption of H atoms and their coalescence, the adsorbed ortho hydrogen pairs on single-walled carbon nanotubes induce higher shear stresses than axial stresses, leading to the elongation of HC–CH bonds as a function of their alignment with the tube chirality vector, which we denote as the γ-angle. As a result, the C–C cleavage occurs more rapidly in nanotubes containing ortho H-pairs with a small γ-angle. This phenomenon can explain the selective etching of small-diameter semiconductor nanotubes with a similar curvature. Both theoretical and experimental results strongly indicate the important role of the γ-angle in the selective etching mechanisms of carbon nanotubes, in addition to the nanotube curvature and metallicity effects and lead us to clearly understand the onset of selective synthesis/removal of CNT-based materials.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000395422800036 Publication Date 2016-12-19
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 6 Open Access (down) OpenAccess
Notes U. K. gratefully acknowledges financial support from the Fund of Scientific Research Flanders (FWO), Belgium (Grant No. 12M1315N). This work was also supported in part by Grant-in- Aid for Young Scientists A (Grant No. 25706028), Grant-in-Aid for Scientific Research on Innovative Areas (Grant No. 26107502) from JSPS KAKENHI. This work was carried out in part using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen (UA), a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the UA. The authors also thank Prof. A. C. T. van Duin for sharing the ReaxFF code and J. Razzokov for his assistance to perform the DFT calculations. Approved Most recent IF: 7.367
Call Number PLASMANT @ plasmant @ c:irua:140091 Serial 4417
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Author Zalfani, M.; Hu, Z.-Y.; Yu, W.-B.; Mahdouani, M.; Bourguiga, R.; Wu, M.; Li, Y.; Van Tendeloo, G.; Djoued, Y.; Su, B.-L.
Title BiVo4/3DOM TiO2 nanocomposites : effect of BiVO4 as highly efficient visible light sensitizer for highly improved visible light photocatalytic activity in the degradation of dye pollutants Type A1 Journal article
Year 2017 Publication Applied catalysis : B : environmental Abbreviated Journal Appl Catal B-Environ
Volume 205 Issue 205 Pages 121-132
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract A series of BiVO4/3DOM TiO2 nanocomposites have been synthesized and their photocatalytic activity was investigated under visible light irradiation using the RhB dye as model pollutant molecule in an aqueous solution. The effect of the amount of BiVO4 as visible light sensitizer on the photocatalytic activity of BiVO4/3DOM TiO2 nanocomposites was highlighted. The heterostructured composite system leads to much higher photocatalytic efficiencies than bare 3DOM TiO2 and BiVO4 nanoparticles. As the proportion of BiVO4 in BiVO4/3DOM TiO2 nanocomposites increases from 0.04 to 0.6, the photocatalytic performance of the BiVO4/3DOM TiO2 nanocomposites increases and then decreases after reaching a maximum at 0.2. This improvement in photocatalytic perfomance is related to 1) the interfacial electron transfer efficiency between the coupled materials, 2) the 3DOM TiO2 inverse opal structure with interconnected pores providing an easy mass transfer of the reactant molecules and high accessibility to the active sites and large surface area and 3) the effect of light sensitizer of BiVO4. Intensive studies on structural, textural, optical and surface properties reveal that the electronic interactions between BiVO4 and TiO2 lead to an improved charge separation of the coupled BiVO4/TiO2 system. The photogenerated charge carrier densities increase with increasing the BiVO4 content, which acts as visible light sensitizer to the TiO2 and is responsible for the enhancement in the rate of photocatalytic degradation. However, the photocatalytic activity is reduced when the BiVO4 amount is much higher than that of 3DOM TiO2. Two reasons could account for this behavior. First, with increasing BiVO4 content, the photogenerated electron/hole pairs are accumulated at the surface of the BiVO4 nanoparticles and the recombination rate increases as shown by the PL results. Second, decreasing the amount of 3DOM TiO2 in the nanocomposite decreases the surface area as shown by the BET results. Moreover, the poor adsorptive properties of the BiVO4 photocatalyst also affect the photocatalytic performance, in particular at higher BiVO4 content. The present work demonstrates that BiVO4/3DOM TiO2 is a very promising heterojunction system for visible light photocatalytic applications.
Address
Corporate Author Thesis
Publisher Place of Publication Amsterdam Editor
Language Wos 000393931000013 Publication Date 2016-12-08
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0926-3373 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 9.446 Times cited 52 Open Access (down) OpenAccess
Notes ; This work was realized with the financial support of Chinese Ministry of Education in a framework of the Changjiang Scholar Innovative Research Team Program (IRT_15R52). B. L. Su acknowledges the Chinese Central Government for an “Expert of the State” position in the Program of the “Thousand Talents” and a Clare Hall Life Member, University of Cambridge. Y. Li acknowledges Hubei Provincial Department of Education for the “Chutian Scholar” program. This work is also supported by PhD Programs Foundation (20120143120019) of Chinese Ministry of Education, the Wuhan Youth Chenguang Program of Science and Technology (2013070104010003), Hubei Provincial Natural Science Foundation (2014CFB160, 2015CFB516), the National Science Foundation for Young Scholars of China (No. 51502225) and Self-determined and Innovative Research Funds of the SKLWUT (2015-ZD-7). MZ thanks the scholarship support from the Laboratory of Inorganic Materials Chemistry ay the University of Namur. Z. Y. Hu and G. Van Tendeloo acknowledge support from the EC Framework 7 program ESTEEM2 (Reference 312483). This research used resources of the Electron Microscopy Service located at the University of Namur. This Service is member of the “Plateforme Technologique Morphologie – Imagerie”. The XPS analyses were made in the LISE, Department of Physics of University of Namur thanks to Dr. P. Louette. XRD measurements, UV-vis and photoluminescent spectroscopic analyses and N<INF>2</ INF> adsorption-desorption measurements were made with the facility of the “Plateforme Technologique Physico-Chimique”. ; Approved Most recent IF: 9.446
Call Number UA @ lucian @ c:irua:138601 Serial 4405
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Author D'Olieslaeger, L.; Pfannmöller, M.; Fron, E.; Cardinaletti, I.; Van der Auweraer, M.; Van Tendeloo, G.; Bals, S.; Maes, W.; Vanderzande, D.; Manca, J.; Ethirajan, A.
Title Tuning of PCDTBT : PC71BM blend nanoparticles for eco-friendly processing of polymer solar cells Type A1 Journal article
Year 2017 Publication Solar energy materials and solar cells Abbreviated Journal Sol Energ Mat Sol C
Volume 159 Issue 159 Pages 179-188
Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
Abstract We report the controlled preparation of water processable nanoparticles (NPs) employing the push-pull polymer PCDTBT and the fullerene acceptor PC71BM in order to enable solar cell processing using eco-friendly solvent (i.e. water). The presented method provides the possibility to separate the formation of the active layer blend and the deposition of the active layer into two different processes. For the first time, the benefits of aqueous processability for the high-potential class of push-pull polymers, generally requiring high boiling solvents, are made accessible. With our method we demonstrate excellent control over the blend stoichiometry and efficient mixing. Furthermore, we provide visualization of the nano morphology of the different NPs to obtain structural information down to similar to 2 nm resolution using advanced analytical electron microscopy. The imaging directly reveals very small compositional demixing in the PCDTBT:PC71BM blend NPs, in the size range of about <5 nm, indicating fine mixing at the molecular level. The suitability of the proposed methodology and materials towards the aspects of eco-friendly processing of organic solar cells is demonstrated through a processing of lab scale NPs solar cell prototypes reaching a power conversion efficiency of 1.9%. (C) 2016 Elsevier B.V. All rights reserved.
Address
Corporate Author Thesis
Publisher Place of Publication Amsterdam Editor
Language Wos 000388053600021 Publication Date 2016-09-19
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0927-0248 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 4.784 Times cited 32 Open Access (down) OpenAccess
Notes ; This work was supported by BOF funding of Hasselt University, the Interreg project Organext, and the IAP 7/05 project FS2 (Functional Supramolecular Systems), granted by the Science Policy Office of the Belgian Federal Government (BELSPO). A.E. is a post-doctoral fellow of the Flanders Research Foundation (FWO). M.P. gratefully acknowledges the SIM NanoForce program for financial support. S.B. further acknowledges financial support from the European Research Council (ERC Starting Grant #335078-COLOURATOMS). The authors are thankful for technical support by J. Smits, T. Vangerven, and J. Baccus. ; ecas_sara Approved Most recent IF: 4.784
Call Number UA @ lucian @ c:irua:139157UA @ admin @ c:irua:139157 Serial 4450
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Author Rahemi, V.; Sarmadian, N.; Anaf, W.; Janssens, K.; Lamoen, D.; Partoens, B.; De Wael, K.
Title Unique opto-electronic structure and photo reduction properties of sulfur doped lead chromates explaining their instability in paintings Type A1 Journal article
Year 2017 Publication Analytical chemistry Abbreviated Journal Anal Chem
Volume 89 Issue 89 Pages 3326-3334
Keywords A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT); AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
Abstract Chrome yellow refers to a group of synthetic inorganic pigments that became popular as an artists material from the second quarter of the 19th century. The color of the pigment, in which the chromate ion acts as a chromophore, is related to its chemical composition (PbCr1-xSxO4, with 0≤x≤0.8) and crystalline structure (monoclinic/orthorhombic). Their shades range from the yellow-orange to the paler yellow tones with increasing sulfate amount. These pigments show remarkable signs of degradation after limited time periods. Pure PbCrO4 (crocoite in its natural form) has a deep yellow color and is relatively stable, while the co-precipitate with lead sulfate (PbCr1-xSxO4) has a paler shade and seems to degrade faster. This degradation is assumed to be related to the reduction of Cr(VI) to Cr(III). We show that on increasing the sulfur(S)-content in chrome yellow, the band gap increases. Typically, when increasing the band gap, one might assume that a decrease in photo activity is the result. However, the photo activity relative to the Cr content, and thus Cr reduction, of sulfur-rich PbCr1-xSxO4 is found to be much higher compared to the sulfur-poor or non-doped lead chromates. This discrepancy can be explained by the evolution of the crystal and electronic structure as function of the sulfur content: first-principles density functional theory calculations show that both the absorption coefficient and reflection coefficients of the lead chromates change as a result of the sulfate doping in such a way that the generation of electron-hole pairs under illumination relative to the total Cr content increases. These changes in the material properties explain why paler shade yellow colors of this pigment are more prone to discoloration. The electronic structure calculations also demonstrate that lead chromate and its co-precipitates are p-type semiconductors, which explains the observed reduction reaction. As understanding this phenomenon is valuable in the field of cultural heritage, this study is the first joint action of photo-electrochemical measurements and first-principles calculations to approve the higher tendency of sulfur-rich lead chromates to darken.
Address
Corporate Author Thesis
Publisher Place of Publication Washington, D.C. Editor
Language Wos 000397478300015 Publication Date 2017-02-23
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0003-2700 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 6.32 Times cited 7 Open Access (down) OpenAccess
Notes ; 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 Hercules Foundation and the Flemish Government, department EWI. The BOF-GOA action SOLARPAINT of the University of Antwerp Research Council is acknowledged for financial support. W.A. acknowledges support from BELSPO project S2-ART. Dr. L. Monico and Dr. C. Miliani (ISTM, Perugia) are gratefully acknowledged for helpful discussions and for providing some of the initial batches of the materials studied. ; Approved Most recent IF: 6.32
Call Number UA @ lucian @ c:irua:140886 Serial 4451
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Author Heyne, M.H.; de Marneffe, J.-F.; Delabie, A.; Caymax, M.; Neyts, E.C.; Radu, I.; Huyghebaert, C.; De Gendt, S.
Title Two-dimensional WS2 nanoribbon deposition by conversion of pre-patterned amorphous silicon Type A1 Journal article
Year 2017 Publication Nanotechnology Abbreviated Journal Nanotechnology
Volume 28 Issue 28 Pages 04LT01
Keywords A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract We present a method for area selective deposition of 2D WS2 nanoribbons with tunable thickness on a dielectric substrate. The process is based on a complete conversion of a prepatterned, H-terminated Si layer to metallic W by WF6, followed by in situ sulfidation by H2S. The reaction process, performed at 450 degrees C, yields nanoribbons with lateral dimension down to 20 nm and with random basal plane orientation. The thickness of the nanoribbons is accurately controlled by the thickness of the pre-deposited Si layer. Upon rapid thermal annealing at 900 degrees C under inert gas, the WS2 basal planes align parallel to the substrate.
Address
Corporate Author Thesis
Publisher Place of Publication Bristol Editor
Language Wos 000391445100001 Publication Date 2016-12-15
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0957-4484 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.44 Times cited 13 Open Access (down) OpenAccess
Notes Approved Most recent IF: 3.44
Call Number UA @ lucian @ c:irua:140382 Serial 4471
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Author Blommaerts, N.; Asapu, R.; Claes, N.; Bals, S.; Lenaerts, S.; Verbruggen, S.W.
Title Gas phase photocatalytic spiral reactor for fast and efficient pollutant degradation Type A1 Journal article
Year 2017 Publication Chemical engineering journal Abbreviated Journal Chem Eng J
Volume 316 Issue 316 Pages 850-856
Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT); Sustainable Energy, Air and Water Technology (DuEL)
Abstract Photocatalytic reactors for the degradation of gaseous organic pollutants often suffer from major limitations such as small reaction area, sub-optimal irradiation conditions and thus limited reaction rate. In this work, an alternative solution is presented that involves a glass tube coated on the inside with (silvermodified) TiO2 and spiraled around a UVA lamp. First, the spiral reactor is coated from the inside with TiO2 using an experimentally verified procedure that is optimized toward UV light transmission. This procedure is kept as simple as possible and involves a single casting step of a 1 wt% suspension of TiO2 in ethanol through the spiral. This results in a coated tube that absorbs nearly all incident UV light under the experimental conditions used. The optimized coated spiral reactor is then benchmarked to a conventional annular photoreactor of the same outer dimensions and total catalyst loading over a broad range of experimental conditions. Although residence time distribution experiments indicate slightly longer dwelling of molecules in the spiral reactor, no significant difference in by-passing of gas between the spiral reactor and the annular reactor can be claimed. Acetaldehyde degradation efficiency of 100% is obtained with the spiral reactor for a residence time as low as 60 s, whereas the annular reactor could not achieve full degradation even at 1000 s residence time. In a final case study, addition of long-term stable silver nanoparticles, protected by an ultra-thin polymer shell applied via the layer-by-layer (LbL) method, to the spiral reactor coating is shown to double the degradation efficiency and provides an interesting strategy to cope with higher pollutant concentrations without changing the overall dimensions.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000398985200089 Publication Date 2017-02-08
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1385-8947 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 6.216 Times cited 30 Open Access (down) OpenAccess
Notes N.B. wishes to thank the University of Antwerp – Belgium for financial support. N.C. and S.B. acknowledge financial support from European Research Council (ERC Starting Grant #335078- COLOURATOM). S.W.V. acknowledges the Research Foundation – Flanders (FWO) for a postdoctoral fellowship. (ROMEO:green; preprint:; postprint:can ; pdfversion:cannot); ecas_sara Approved Most recent IF: 6.216
Call Number EMAT @ emat @ c:irua:140925UA @ admin @ c:irua:140925 Serial 4481
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Author Zhong, Z.; Goris, B.; Schoenmakers, R.; Bals, S.; Batenburg, K.J.
Title A bimodal tomographic reconstruction technique combining EDS-STEM and HAADF-STEM Type A1 Journal article
Year 2017 Publication Ultramicroscopy Abbreviated Journal Ultramicroscopy
Volume 174 Issue 174 Pages 35-45
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract A three-dimensional (3D) chemical characterization of nanomaterials can be obtained using tomography based on high angle annular dark field (HAADF) scanning transmission electron microscopy (STEM) or energy dispersive X-ray spectroscopy (EDS) STEM. These two complementary techniques have both advantages and disadvantages. The Z-contrast images have good image quality but lack robustness in the compositional analysis, while the elemental maps give more element-specific information, but at a low signal-to-noise ratio and a longer exposure time. Our aim is to combine these two types of complementary information in one single tomographic reconstruction process. Therefore, an imaging model is proposed combining both HAADF-STEM

and EDS-STEM. Based on this model, the elemental distributions can be reconstructed using both types of information simultaneously during the reconstruction process. The performance of the new technique is evaluated using simulated data and real experimental data. The results demonstrate that combining two imaging modalities leads to tomographic reconstructions with suppressed noise and enhanced contrast.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000403342200005 Publication Date 2016-12-11
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0304-3991 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 2.843 Times cited 26 Open Access (down) OpenAccess
Notes This research is supported by the Dutch Technology Foundation STW (http://www.stw.nl/), which is part of the Netherlands Organization for Scientific Research (NWO), and which is partly funded by the Ministry of Economic Affairs, Agriculture and Innovation under project number 13314. It is also supported by the Flemish research foundation (FWO Vlaanderen) by project funding (G038116N) and a postdoctoral research grant to B.G. Funding from the European Research Council (Starting Grant No. COLOURATOMS 335078) is acknowledged by S.B. The authors would like to thank Dr. Bernd Rieger and Dr. Richard Aveyard for useful discussions, and Prof. Dr. Luis M. Liz-Marzan for providing the investigated samples. We also acknowledge COST Action MP1207 for networking support. (ROMEO:green; preprint:; postprint:can ; pdfversion:cannot); saraecas; ECAS_Sara; Approved Most recent IF: 2.843
Call Number EMAT @ emat @ c:irua:141719UA @ admin @ c:irua:141719 Serial 4484
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Author Zhuge, X.; Jinnai, H.; Dunin-Borkowski, R.E.; Migunov, V.; Bals, S.; Cool, P.; Bons, A.-J.; Batenburg, K.J.
Title Automated discrete electron tomography – Towards routine high-fidelity reconstruction of nanomaterials Type A1 Journal article
Year 2017 Publication Ultramicroscopy Abbreviated Journal Ultramicroscopy
Volume 175 Issue 175 Pages 87-96
Keywords A1 Journal article; Electron microscopy for materials research (EMAT); Laboratory of adsorption and catalysis (LADCA)
Abstract Electron tomography is an essential imaging technique for the investigation of morphology and 3D structure of nanomaterials. This method, however, suffers from well-known missing wedge artifacts due to a restricted tilt range, which limits the objectiveness, repeatability and efficiency of quantitative structural analysis. Discrete tomography represents one of the promising reconstruction techniques for materials science, potentially capable of delivering higher fidelity reconstructions by exploiting the prior knowledge of the limited number of material compositions in a specimen. However, the application of discrete tomography to practical datasets remains a difficult task due to the underlying challenging mathematical problem. In practice, it is often hard to obtain consistent reconstructions from experimental datasets. In addition, numerous parameters need to be tuned manually, which can lead to bias and non-repeatability. In this paper, we present the application of a new

iterative reconstruction technique, named TVR-DART, for discrete electron tomography. The technique is capable of consistently delivering reconstructions with significantly reduced missing wedge artifacts for a variety of challenging data and imaging conditions, and can automatically estimate its key parameters. We describe the principles of the technique and apply it to datasets from three different types of samples acquired under diverse imaging modes. By further reducing the available tilt range and number of projections, we show that the

proposed technique can still produce consistent reconstructions with minimized missing wedge artifacts. This new development promises to provide the electron microscopy community with an easy-to-use and robust tool for high-fidelity 3D characterization of nanomaterials.
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Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000403342500008 Publication Date 2017-01-24
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0304-3991 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 2.843 Times cited 22 Open Access (down) OpenAccess
Notes This work has been supported in part by the Stichting voor de Technische Wetenschappen (STW) through a personal grant (Veni,13610), and was in part by ExxonMobil Chemical Europe Inc. The authors further acknowledge financial support from the University of Antwerp through BOF GOA funding. S.B. acknowledges financial support from the European Research Council (ERC Starting Grant #335078-COLOURATOMS). R.D.B. is grateful for funding from the European Research Council under the European Union's Seventh Framework Programme (FP7/2007–2013)/ ERC grant agreement number 320832. Thomas Altantzis is gratefully acknowledged for acquiring the Anatase nanosheets dataset. (ROMEO:green; preprint:; postprint:can ; pdfversion:cannot); saraecas; ECAS_Sara; Approved Most recent IF: 2.843
Call Number EMAT @ emat @ c:irua:141218UA @ admin @ c:irua:141218 Serial 4485
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Author Benetti, G.; Cavaliere, E.; Canteri, A.; Landini, G.; Rossolini, G.M.; Pallecchi, L.; Chiodi, M.; Van Bael, M.J.; Winckelmans, N.; Bals, S.; Gavioli, L.
Title Direct synthesis of antimicrobial coatings based on tailored bi-elemental nanoparticles Type A1 Journal article
Year 2017 Publication APL materials Abbreviated Journal Apl Mater
Volume 5 Issue 5 Pages 036105
Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
Abstract Ultrathin coatings based on bi-elemental nanoparticles (NPs) are very promising to limit the surface-related spread of bacterial pathogens, particularly in nosocomial environments. However, tailoring the synthesis, composition, adhesion to substrate, and antimicrobial spectrum of the coating is an open challenge. Herein, we report on a radically new nanostructured coating, obtained by a one-step gas-phase deposition technique, and composed of bi-elemental Janus type Ag/Ti NPs. The NPs are characterized by a cluster-in-cluster mixing phase with metallic Ag nano-crystals embedded in amorphous TiO2 and present a promising antimicrobial activity including also multidrug resistant strains. We demonstrate the flexibility of the method to tune the embedded Ag nano-crystals dimension, the total relative composition of the coating, and the substrate type, opening the possibility of tailoring the dimension, composition, antimicrobial spectrum, and other physical/chemical properties of such multi-elemental systems. This work is expected to significantly spread the range of applications of NPs coatings, not only as an effective tool in the prevention of healthcare-associated infections but also in other technologically relevant fields like sensors or nano-/micro joining.
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Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000398951000014 Publication Date 2017-03-20
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2166-532X ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 4.335 Times cited 21 Open Access (down) OpenAccess
Notes We thank Urs Gfeller for the XRF measurements, Francesco Banfi for valuable discussions on the manuscript and Giulio Viano for his valuable support in the microbiological analysis. The authors acknowledge the financial support of Universita Cattolica del Sacro Cuore through D.2.2 and D.3.1 grants and from the European Union through the 7th Framework Program (FP7) under a contract for an Integrated Infrastructure Initiative (Reference No. 312483 ESTEEM2). REFERENCES Approved Most recent IF: 4.335
Call Number EMAT @ emat @ c:irua:141723UA @ admin @ c:irua:141723 Serial 4479
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Author Tunca, B.; Lapauw, T.; Karakulina, O.M.; Batuk, M.; Cabioc’h, T.; Hadermann, J.; Delville, R.; Lambrinou, K.; Vleugels, J.
Title Synthesis of MAX Phases in the Zr-Ti-Al-C System Type A1 Journal article
Year 2017 Publication Inorganic chemistry Abbreviated Journal Inorg Chem
Volume 56 Issue 56 Pages 3489-3498
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract This study reports on the synthesis and characterization of MAX phases in the (Zr,Ti)n+1AlCn system. The MAX phases were synthesized by reactive hot pressing and pressureless sintering in the 1350–1700 °C temperature range. The produced ceramics contained large fractions of 211 and 312 (n = 1, 2) MAX phases, while strong evidence of a 413 (n = 3) stacking was found. Moreover, (Zr,Ti)C, ZrAl2, ZrAl3, and Zr2Al3 were present as secondary phases. In general, the lattice parameters of the hexagonal 211 and 312 phases followed Vegard’s law over the complete Zr-Ti solid solution range, but the 312 phase showed a non-negligible deviation from Vegard’s law around the (Zr0.33,Ti0.67)3Al1.2C1.6 stoichiometry. High-resolution scanning transmission electron microscopy combined with X-ray diffraction demonstrated ordering of the Zr and Ti atoms in the 312 phase, whereby Zr atoms occupied preferentially the central position in the close-packed M6X octahedral layers. The same ordering was also observed in 413 stackings present within the 312 phase. The decomposition of the secondary (Zr,Ti)C phase was attributed to the miscibility gap in the ZrC-TiC system.
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Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000397171100045 Publication Date 2017-03-20
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 26 Open Access (down) OpenAccess
Notes Fonds Wetenschappelijk Onderzoek, G.0431.10N.F ; Agentschap voor Innovatie door Wetenschap en Technologie, 131081 ; European Atomic Energy Community, 604862 ; SCK-CEN Academy for Nuclear Science and Technology; Hercules Foundation, Project/Award no: AKUL/1319 Project/Award no: ZW09-09 ; Approved Most recent IF: 4.857
Call Number EMAT @ emat @ c:irua:141794 Serial 4491
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Author van der Stam, W.; Geuchies, J.J.; Altantzis, T.; van den Bos, K.H.W.; Meeldijk, J.D.; Van Aert, S.; Bals, S.; Vanmaekelbergh, D.; de Mello Donega, C.
Title Highly Emissive Divalent-Ion-Doped Colloidal CsPb1–xMxBr3Perovskite Nanocrystals through Cation Exchange Type A1 Journal article
Year 2017 Publication Journal of the American Chemical Society Abbreviated Journal J Am Chem Soc
Volume 139 Issue 139 Pages 4087-4097
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract Colloidal CsPbX3 (X = Br, Cl, and I) perovskite nanocrystals (NCs) have emerged as promising phosphors and solar cell materials due to their remarkable optoelectronic properties. These properties can be tailored by not only controlling the size and shape of the NCs but also postsynthetic composition tuning through topotactic

anion exchange. In contrast, property control by cation exchange is still underdeveloped for colloidal CsPbX3 NCs. Here, we present a method that allows partial cation exchange in colloidal CsPbBr3 NCs, whereby Pb2+ is exchanged for several isovalent cations, resulting in doped CsPb1−xMxBr3 NCs (M= Sn2+, Cd2+, and Zn2+; 0 < x ≤ 0.1), with preservation of the original NC shape. The size of the parent NCs is also preserved in the product NCs, apart from a small (few

%) contraction of the unit cells upon incorporation of the guest cations. The partial Pb2+ for M2+ exchange leads to a blue-shift of the optical spectra, while maintaining the high photoluminescence quantum yields (>50%), sharp absorption features, and narrow emission of the parent CsPbBr3 NCs. The blue-shift in the optical spectra is attributed to the lattice contraction that accompanies the Pb2+ for M2+ cation exchange and is observed to scale linearly with the lattice contraction. This work opens up new possibilities to engineer the properties of halide perovskite NCs, which to date are demonstrated to be the only known

system where cation and anion exchange reactions can be sequentially combined while preserving the original NC shape, resulting in compositionally diverse perovskite NCs.
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Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000397477700027 Publication Date 2017-03-10
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0002-7863 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 13.858 Times cited 535 Open Access (down) OpenAccess
Notes W.v.d.S. 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 number ECHO.712.012.001. J.J.G. and D.V. acknowledge financial support from the Debye Graduate program. S.B. acknowledges financial support from the European Research Council (ERC Starting Grant # 335078-COLOURATOMS). K.H.W.v.d.B., S.B., S.V.A. and T.A. acknowledge financial support from the Research Foundation Flanders (FWO, Belgium) through project fundings (G.0374.13N, G.0368.15N, G.0369.15N), a Ph.D. grant to K.H.W.v.d.B, and a postdoctoral research grant to T.A. (ROMEO:white; preprint:; postprint:restricted 12 months embargo; pdfversion:cannot); ECAS_Sara Approved Most recent IF: 13.858
Call Number EMAT @ emat @ c:irua:141754UA @ admin @ c:irua:141754 Serial 4482
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Author Dabaghmanesh, S.; Saniz, R.; Neyts, E.; Partoens, B.
Title Sulfur-alloyed Cr2O3: a new p-type transparent conducting oxide host Type A1 Journal article
Year 2017 Publication RSC advances Abbreviated Journal Rsc Adv
Volume 7 Issue 7 Pages 4453-4459
Keywords A1 Journal article; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract Doped Cr2O3 has been shown to be a p-type transparent conducting oxide (TCO). Its conductivity, however, is low. As for most p-type TCOs, the main problem is the high effective hole mass due to flat valence bands. We use first-principles methods to investigate whether one can increase the valence band dispersion (i.e. reduce the hole mass) by anion alloying with sulfur, while keeping the band gap large enough for transparency. The alloying concentrations considered are given by Cr(4)SxO(6-x), with x = 1-5. To be able to describe the electronic properties of these materials accurately, we first study Cr2O3, examining critically the accuracy of different density functionals and methods, including PBE, PBE+U, HSE06, as well as perturbative approaches within the GW approximation. Our results demonstrate that Cr4S2O4 has an optical band gap of 3.08 eV and an effective hole mass of 1.8 m(e). This suggests Cr4S2O4 as a new p-type TCO host candidate.
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Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000393751300030 Publication Date 2017-01-16
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2046-2069 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.108 Times cited 9 Open Access (down) OpenAccess
Notes ; This work was supported by SIM vzw, Technologiepark 935, BE-9052 Zwijnaarde, Belgium, within the InterPoCo project of the H-INT-S horizontal program. The computational resources and services used in this work were provided by the Vlaams Supercomputer Centrum (VSC) and the HPC infrastructure of the University of Antwerp. ; Approved Most recent IF: 3.108
Call Number UA @ lucian @ c:irua:141543 Serial 4528
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