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Author Neyts, E.C. pdf  doi
openurl 
  Title The role of ions in plasma catalytic carbon nanotube growth : a review Type A1 Journal article
  Year 2015 Publication Frontiers of Chemical Science and Engineering Abbreviated Journal Front Chem Sci Eng  
  Volume 9 Issue 9 Pages 154-162  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract While it is well-known that the plasma-enhanced catalytic chemical vapor deposition (PECVD) of carbon nanotubes (CNTs) offers a number of advantages over thermal CVD, the influence of the various individual contributing factors is not well understood. Especially the role of ions is unclear, since ions in plasmas are generally associated with sputtering rather than with growing a material. Even so, various studies have demonstrated the beneficial effects of ion bombardment during the growth of CNTs. This review looks at the role of the ions in plasma-enhanced CNT growth as deduced from both experimental and simulation studies. Specific attention is paid to the beneficial effects of ion bombardment. Based on the available literature, it can be concluded that ions can be either beneficial or detrimental for carbon nanotube growth, depending on the exact conditions and the control over the growth process.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000360319600003 Publication Date 2015-06-11  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2095-0179 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 1.712 Times cited (up) 8 Open Access  
  Notes Approved Most recent IF: 1.712; 2015 IF: NA  
  Call Number UA @ lucian @ c:irua:127815 Serial 4239  
Permanent link to this record
 

 
Author Andrikopoulos, D.; Sorée, B.; De Boeck, J. url  doi
openurl 
  Title Skyrmion-induced bound states on the surface of three-dimensional topological insulators Type A1 Journal article
  Year 2016 Publication Journal of applied physics Abbreviated Journal J Appl Phys  
  Volume 119 Issue 119 Pages 193903  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract The interaction between the surface of a 3D topological insulator and a skyrmion/anti-skyrmion structure is studied in order to investigate the possibility of electron confinement due to the skyrmion presence. Both hedgehog (Neel) and vortex (Bloch) skyrmions are considered. For the hedgehog skyrmion, the in-plane components cannot be disregarded and their interaction with the surface state of the topological insulator (TI) has to be taken into account. A semi-classical description of the skyrmion chiral angle is obtained using the variational principle. It is shown that both the hedgehog and the vortex skyrmion can induce bound states on the surface of the TI. However, the number and the properties of these states depend strongly on the skyrmion type and the skyrmion topological number N-Sk. The probability densities of the bound electrons are also derived where it is shown that they are localized within the skyrmion region. Published by AIP Publishing.  
  Address  
  Corporate Author Thesis  
  Publisher American Institute of Physics Place of Publication New York, N.Y. Editor  
  Language Wos 000377718100013 Publication Date 2016-05-18  
  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 (up) 8 Open Access  
  Notes ; ; Approved Most recent IF: 2.068  
  Call Number UA @ lucian @ c:irua:134607 Serial 4244  
Permanent link to this record
 

 
Author van den Bos, K.H.W.; Krause, F.F.; Béché, A.; Verbeeck, J.; Rosenauer, A.; Van Aert, S. url  doi
openurl 
  Title Locating light and heavy atomic column positions with picometer precision using ISTEM Type A1 Journal article
  Year 2016 Publication Ultramicroscopy Abbreviated Journal Ultramicroscopy  
  Volume 172 Issue 172 Pages 75-81  
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)  
  Abstract Recently, imaging scanning transmission electron microscopy (ISTEM) has been proposed as a promising new technique combining the advantages of conventional TEM (CTEM) and STEM [1]. The ability to visualize light and heavy elements together makes it a particularly interesting new, spatially incoherent imaging mode. Here, we evaluate this technique in term of precision with which atomic column locations can be measured. By using statistical parameter estimation theory, we will show that these locations can be accurately measured with a precision in the picometer range. Furthermore, a quantitative comparison is made with HAADF STEM imaging to investigate the advantages of ISTEM.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000390600200009 Publication Date 2016-10-09  
  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 (up) 8 Open Access  
  Notes The authors acknowledge financial support from the Research Foundation Flanders (FWO, Belgium) through project fundings (G.0374.13N, G.0368.15N, G.0369.15N), and by a Ph.D. grant to K.H.W. van den Bos. The research leading to these results has received funding from the Deutsche Forschungsgemeinschaft under Contract No. RO 2057/4-2 and the European Union Seventh Framework Programme under Grant Agreement 312483 – ESTEEM2. We thank Prof. G. Koster from the University of Twente for kindly providing us with the PbTiO3 test sample. Approved Most recent IF: 2.843  
  Call Number EMAT @ emat @ c:irua:136109UA @ admin @ c:irua:136109 Serial 4288  
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Author Garzia Trulli, M.; Claes, N.; Pype, J.; Bals, S.; Baert, K.; Terryn, H.; Sardella, E.; Favia, P.; Vanhulsel, A. pdf  url
doi  openurl
  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 (up) 8 Open Access 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  
Permanent link to this record
 

 
Author Goodvin, G.L.; Covaci, L.; Berciu, M. doi  openurl
  Title Holstein polarons near surfaces Type A1 Journal article
  Year 2009 Publication Physical Review Letters Abbreviated Journal Phys Rev Lett  
  Volume 103 Issue 17 Pages 176402  
  Keywords A1 Journal article  
  Abstract We study the effects of a nearby surface on the spectral weight of a Holstein polaron, using the inhomogeneous momentum average approximation which is accurate over the entire range of electron-phonon (e-ph) coupling strengths. The broken translational symmetry is taken into account exactly. We find that the e-ph coupling gives rise to a large additional surface potential, with strong retardation effects, which may bind surface states even when they are not normally expected. The surface, therefore, has a significant effect and bulk properties are recovered only very far away from it. These results demonstrate that interpretation in terms of bulk quantities of spectroscopic data sensitive only to a few surface layers is not always appropriate.  
  Address Department of Physics and Astronomy, University of British Columbia, Vancouver, British Columbia, Canada V6T 1Z1  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language English Wos 000271164500042 Publication Date 2009-10-22  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0031-9007 ISBN Additional Links  
  Impact Factor 8.462 Times cited (up) 8 Open Access  
  Notes Approved Most recent IF: 8.462; 2009 IF: 7.328  
  Call Number UA @ lucian @ Serial 4435  
Permanent link to this record
 

 
Author Mees, M.J.; Pourtois, G.; Rosciano, F.; Put, B.; Vereecken, P.M.; Stesmans, A. doi  openurl
  Title First-principles material modeling of solid-state electrolytes with the spinel structure Type A1 Journal article
  Year 2014 Publication Physical chemistry, chemical physics Abbreviated Journal Phys Chem Chem Phys  
  Volume Issue Pages  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract Ionic diffusion through the novel (AlxMg1-2xLix)Al2O4 spinel electrolyte is investigated using first-principles calculations, combined with the Kinetic Monte Carlo algorithm. We observe that the ionic diffusion increases with the lithium content x. Furthermore, the structural parameters, formation enthalpies and electronic structures of (AlxMg1-2xLix)Al2O4 are calculated for various stoichiometries. The overall results indicate the (AlxMg1-2xLix)Al2O4 stoichiometries x = 0.2...0.3 as most promising. The (AlxMg1-2xLix)Al2O4 electrolyte is a potential candidate for the all-spinel solid-state battery stack, with the material epitaxially grown between well-known spinel electrodes, such as LiyMn2O4 and Li4+3yTi5O12 (y = 0...1). Due to their identical crystal structure, a good electrolyte-electrode interface is expected.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Cambridge Editor  
  Language Wos 000332395700048 Publication Date 2014-02-07  
  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 (up) 8 Open Access  
  Notes Approved Most recent IF: 4.123; 2014 IF: 4.493  
  Call Number UA @ lucian @ c:irua:128893 Serial 4520  
Permanent link to this record
 

 
Author Georgieva, V.; Berthelot, A.; Silva, T.; Kolev, S.; Graef, W.; Britun, N.; Chen, G.; van der Mullen, J.; Godfroid, T.; Mihailova, D.; van Dijk, J.; Snyders, R.; Bogaerts, A.; Delplancke-Ogletree, M.-P. pdf  url
doi  openurl
  Title Understanding Microwave Surface-Wave Sustained Plasmas at Intermediate Pressure by 2D Modeling and Experiments: Understanding Microwave Surface-Wave Sustained Plasmas … Type A1 Journal article
  Year 2017 Publication Plasma processes and polymers Abbreviated Journal Plasma Process Polym  
  Volume 14 Issue 14 Pages 1600185  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract An Ar plasma sustained by a surfaguide wave launcher is investigated at intermediate pressure (200–2667 Pa). Two 2D self-consistent models (quasi-neutral and plasma bulk-sheath) are developed and benchmarked. The complete set of electromagnetic and fluid equations and the boundary conditions are presented. The transformation of fluid equations from a local reference frame, that is, moving with plasma or when the gas flow is zero, to a laboratory reference frame, that is,

accounting for the gas flow, is discussed. The pressure range is extended down to 80 Pa by experimental measurements. The electron temperature decreases with pressure. The electron density depends linearly on power, and changes its behavior with pressure depending on the product of pressure and radial plasma size.
 
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000403074000012 Publication Date 2016-11-17  
  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 (up) 8 Open Access Not_Open_Access  
  Notes Federaal Wetenschapsbeleid; European Marie Curie RAPID project; European Union's Seventh Framework Programme, 606889 ; Approved Most recent IF: 2.846  
  Call Number PLASMANT @ plasmant @ c:irua:142807 Serial 4568  
Permanent link to this record
 

 
Author Verhulst, A.S.; Verreck, D.; Pourghaderi, M.A.; Van de Put, M.; Sorée, B.; Groeseneken, G.; Collaert, N.; Thean, A.V.-Y. url  doi
openurl 
  Title Can p-channel tunnel field-effect transistors perform as good as n-channel? Type A1 Journal article
  Year 2014 Publication Applied physics letters Abbreviated Journal Appl Phys Lett  
  Volume 105 Issue 4 Pages 043103  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract We show that bulk semiconductor materials do not allow perfectly complementary p- and n-channel tunnel field-effect transistors (TFETs), due to the presence of a heavy-hole band. When tunneling in p-TFETs is oriented towards the gate-dielectric, field-induced quantum confinement results in a highest-energy subband which is heavy-hole like. In direct-bandgap IIIV materials, the most promising TFET materials, phonon-assisted tunneling to this subband degrades the subthreshold swing and leads to at least 10x smaller on-current than the desired ballistic on-current. This is demonstrated with quantum-mechanical predictions for p-TFETs with tunneling orthogonal to the gate, made out of InP, In0.53Ga0.47As, InAs, and a modified version of In0.53Ga0.47As with an artificially increased conduction-band density-of-states. We further show that even if the phonon-assisted current would be negligible, the build-up of a heavy-hole-based inversion layer prevents efficient ballistic tunneling, especially at low supply voltages. For p-TFET, a strongly confined n-i-p or n-p-i-p configuration is therefore recommended, as well as a tensily strained line-tunneling configuration. (C) 2014 AIP Publishing LLC.  
  Address  
  Corporate Author Thesis  
  Publisher American Institute of Physics Place of Publication New York, N.Y. Editor  
  Language Wos 000341152600067 Publication Date 2014-07-30  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0003-6951; 1077-3118 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 3.411 Times cited (up) 8 Open Access  
  Notes ; This work was supported by imec's industrial application program. D. Verreck acknowledges the support of a Ph.D. stipend from the Institute for Promotion of Innovation through Science and Technology in Flanders (IWT). ; Approved Most recent IF: 3.411; 2014 IF: 3.302  
  Call Number UA @ lucian @ c:irua:134433 Serial 4587  
Permanent link to this record
 

 
Author Partoens, B. doi  openurl
  Title Spinorbit interactions : hide and seek Type A1 Journal article
  Year 2014 Publication Nature physics Abbreviated Journal Nat Phys  
  Volume 10 Issue Pages 333-334  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract It is commonly believed that solids with spatial inversion symmetry do not display spinorbit effects. However, first-principles calculations now reveal unexpected spin structure for centrosymmetric crystals  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000335371200003 Publication Date 2014-04-11  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1745-2473; 1745-2481 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 22.806 Times cited (up) 8 Open Access  
  Notes Approved Most recent IF: 22.806; 2014 IF: 20.147  
  Call Number UA @ lucian @ c:irua:141068 Serial 4608  
Permanent link to this record
 

 
Author Zhang, L.; Batuk, D.; Chen, G.; Tarascon, J.-M. pdf  url
doi  openurl
  Title Electrochemically activated MnO as a cathode material for sodium-ion batteries Type A1 Journal article
  Year 2017 Publication Electrochemistry communications Abbreviated Journal Electrochem Commun  
  Volume 77 Issue Pages 81-84  
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)  
  Abstract Besides classical electrode materials pertaining to Li-ion batteries, recent interest has been devoted to pairs of active redox composites having a redox center and an intercalant source. Taking advantage of the NaPFG salt decomposition above 4.2 V. we extrapolate this concept to the electrochemical in situ preparation of F-based MnO composite electrodes for Na-ion batteries. Such electrodes exhibit a reversible discharge capacity of 145 mAh g(-1) at room temperature. The amorphization of pristine MnO electrode after activation is attributed to the electrochemical grinding effect caused by substantial atomic migration and lattice strain build-up upon cycling. (C) 2017 Elsevier B.V. All rights reserved.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Amsterdam Editor  
  Language Wos 000399510400019 Publication Date 2017-02-28  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1388-2481 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 4.396 Times cited (up) 8 Open Access OpenAccess  
  Notes ; This work was partially supported by the Hong Kong Research Grants Council under the General Research Fund Project #611213. L.Z. thanks the HKUST for his Postgraduate Studentship. ; Approved Most recent IF: 4.396  
  Call Number UA @ lucian @ c:irua:143648 Serial 4650  
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Author Hoang, D.-Q.; Pobedinskas, P.; Nicley, S.S.; Turner, S.; Janssens, S.D.; Van Bael, M.K.; D'Haen, J.; Haenen, K. url  doi
openurl 
  Title Elucidation of the Growth Mechanism of Sputtered 2D Hexagonal Boron Nitride Nanowalls Type A1 Journal article
  Year 2016 Publication Crystal growth & design Abbreviated Journal Cryst Growth Des  
  Volume 16 Issue 7 Pages 3699-3708  
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)  
  Abstract Hexagonal boron nitride nanowall thin films were deposited on Si(100) substrates using a Ar(51%)/N-2(44%)/H-2(5%) gas mixture by unbalanced radio frequency sputtering. The effects of various target-to-substrate distances, substrate temperatures, and substrate tilting angles were investigated. When the substrate is close to the target, hydrogen etching plays a significant role in the film growth, while the effect is negligible for films deposited at a farther distance. The relative quantity of defects was measured by a non-destructive infrared spectroscopy technique that characterized the hydrogen incorporation at dangling nitrogen bonds at defect sites in the deposited films. Despite the films deposited at different substrate tilting angles, the nanowalls of those films were found to consistently grow vertical to the substrate surface, independent of the tilting angle. This implies that chemical processes, rather than physical ones, govern the growth of the nanowalls. The results also reveal that the degree of nanowall crystallization is tunable by varying the growth parameters. Finally, evidence of hydrogen desorption during vacuum annealing is given based on measurements of infrared stretching (E-1u) and bending (A(2u)) modes of the optical phonons, and the H-N vibration mode.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000379456700020 Publication Date 2016-05-25  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1528-7483 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 4.055 Times cited (up) 8 Open Access  
  Notes Approved Most recent IF: 4.055  
  Call Number UA @ lucian @ c:irua:144690 Serial 4652  
Permanent link to this record
 

 
Author Sankaran, K.J.; Duc Quang Hoang; Korneychuk, S.; Kunuku, S.; Thomas, J.P.; Pobedinskas, P.; Drijkoningen, S.; Van Bael, M.K.; D'Haen, J.; Verbeeck, J.; Leou, K.-C.; Leung, K.T.; Lin, I.-N.; Haenen, K. doi  openurl
  Title Hierarchical hexagonal boron nitride nanowall-diamond nanorod heterostructures with enhanced optoelectronic performance Type A1 Journal article
  Year 2016 Publication RSC advances Abbreviated Journal Rsc Adv  
  Volume 6 Issue 93 Pages 90338-90346  
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)  
  Abstract A superior field electron emission (FEE) source made from a hierarchical heterostructure, where two-dimensional hexagonal boron nitride (hBN) nanowalls were coated on one-dimensional diamond nanorods (DNRs), is fabricated using a simple and scalable method. FEE characteristics of hBN-DNR display a low turn-on field of 6.0 V mu m(-1), a high field enhancement factor of 5870 and a high life-time stability of 435 min. Such an enhancement in the FEE properties of hBN-DNR derives from the distinctive material combination, i.e., high aspect ratio of the heterostructure, good electron transport from the DNR to the hBN nanowalls and efficient field emission of electrons from the hBN nanowalls. The prospective application of these heterostructures is further evidenced by enhanced microplasma devices using hBN-DNR as a cathode, in which the threshold voltage was lowered to 350 V, affirming the role of hBN-DNR in the improvement of electron emission.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000385451800044 Publication Date 2016-09-12  
  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 (up) 8 Open Access  
  Notes The authors like to thank the financial support of the Research Foundation Flanders (FWO) via Research Projects G.0456.12 and G.0044.13N, the Methusalem “NANO” network. KJ Sankaran, and P Pobedinskas are Postdoctoral Fellows of the Research Foundation-Flanders (FWO). Approved Most recent IF: 3.108  
  Call Number UA @ lucian @ c:irua:144757UA @ admin @ c:irua:144757 Serial 4662  
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Author Kong, L.; Wang, W.; Murphy, A.B.; Xia, G. pdf  url
doi  openurl
  Title Numerical analysis of direct-current microdischarge for space propulsion applications using the particle-in-cell/Monte Carlo collision (PIC/MCC) method Type A1 Journal article
  Year 2017 Publication Journal of physics: D: applied physics Abbreviated Journal J Phys D Appl Phys  
  Volume 50 Issue 16 Pages 165203  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract Microdischarges are an important type of plasma discharge that possess several unique characteristics, such as the presence of a stable glow discharge, high plasma density and intense excimer radiation, leading to several potential applications. The intense and controllable gas heating within the extremely small dimensions of microdischarges has been exploited in microthruster technologies by incorporating a micro-nozzle to generate the thrust. This kind of microthruster has a significantly improved specific impulse performance compared to conventional cold gas thrusters, and can meet the requirements arising from the emerging development and application of micro-spacecraft. In this paper, we performed a self-consistent 2D particle-in-cell simulation, with a Monte Carlo collision model, of a microdischarge operating in a prototype micro-plasma thruster with a hollow cylinder geometry and a divergent micro-nozzle. The model takes into account the thermionic electron emission including the Schottky effect, the secondary electron emission due to cathode bombardment by the plasma ions, several different collision processes, and a non-uniform argon background gas density in the cathode-anode gap. Results in the high-pressure (several hundreds of Torr), high-current (mA) operating regime showing the behavior of the plasma density, potential distribution, and energy flux towards the hollow cathode and anode are presented and discussed. In addition, the results of simulations showing the effect of different argon gas pressures, cathode material work function and discharge voltage on the operation of the microdischarge thruster are presented. Our calculated properties are compared with experimental data under similar conditions and qualitative and quantitative agreements are reached.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication London Editor  
  Language Wos 000398856300001 Publication Date 2017-02-22  
  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 (up) 8 Open Access OpenAccess  
  Notes Approved Most recent IF: 2.588  
  Call Number UA @ lucian @ c:irua:143642 Serial 4674  
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Author de de Meux, A.J.; Bhoolokam, A.; Pourtois, G.; Genoe, J.; Heremans, P. pdf  doi
openurl 
  Title Oxygen vacancies effects in a-IGZO : formation mechanisms, hysteresis, and negative bias stress effects Type A1 Journal article
  Year 2017 Publication Physica status solidi : A : applications and materials science Abbreviated Journal Phys Status Solidi A  
  Volume 214 Issue 6 Pages 1600889  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract The amorphous oxide semiconductor Indium-Gallium-Zinc-Oxide (a-IGZO) has gained a large technological relevance as a semiconductor for thin-film transistors in active-matrix displays. Yet, major questions remain unanswered regarding the atomic origin of threshold voltage control, doping level, hysteresis, negative bias stress (NBS), and negative bias illumination stress (NBIS). We undertake a systematic study of the effects of oxygen vacancies on the properties of a-IGZO by relating experimental observations to microscopic insights gained from first-principle simulations. It is found that the amorphous nature of the semiconductor allows unusually large atomic relaxations. In some cases, oxygen vacancies are found to behave as perfect shallow donors without the formation of structural defects. Once structural defects are formed, their transition states can vary upon charge and discharge cycles. We associate this phenomenon to a possible presence of hysteresis in the transfer curve of the devices. Under NBS, the creation of oxygen vacancies becomes energetically very stable, hence thermodynamically very likely. This generation process is correlated with the occurrence of the negative bias stress instabilities observed in a-IGZO transistors. While oxygen vacancies can therefore be related to NBS and hysteresis, it appears unlikely from our results that they are direct causes of NBIS, contrary to common belief.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000403339900012 Publication Date 2017-03-02  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1862-6300 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 1.775 Times cited (up) 8 Open Access Not_Open_Access  
  Notes Approved Most recent IF: 1.775  
  Call Number UA @ lucian @ c:irua:144219 Serial 4678  
Permanent link to this record
 

 
Author Volodin, A.; Van Haesendonck, C.; Leenaerts, O.; Partoens, B.; Peeters, F.M. pdf  doi
openurl 
  Title Stress dependence of the suspended graphene work function : vacuum Kelvin probe force microscopy and density functional theory Type A1 Journal article
  Year 2017 Publication Applied physics letters Abbreviated Journal Appl Phys Lett  
  Volume 110 Issue 19 Pages 193101  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract We report on work function measurements on graphene, which is exfoliated over a predefined array of wells in silicon oxide, by Kelvin probe force microscopy operating in a vacuum. The obtained graphene sealed microchambers can support large pressure differences, providing controllable stretching of the nearly impermeable graphene membranes. These measurements allow detecting variations of the work function induced by the mechanical stresses in the suspended graphene where the work function varies linearly with the strain and changes by 62 +/- 2 meV for 1 percent of strain. Our related ab initio calculations result in a work function variation that is a factor of 1.4 larger than the experimental value. The limited discrepancy between the theory and the experiment can be accounted for by a charge transfer from the unstrained to the strained graphene regions. Published by AIP Publishing.  
  Address  
  Corporate Author Thesis  
  Publisher American Institute of Physics Place of Publication New York, N.Y. Editor  
  Language Wos 000402319200036 Publication Date 2017-05-08  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0003-6951; 1077-3118 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 3.411 Times cited (up) 8 Open Access  
  Notes ; The authors wish to thank A. Klekachev (IMEC Leuven, Belgium) for the fabrication of the samples. This work was supported by the Science Foundation-Flanders (FWO, Belgium). The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center), funded by the Hercules Foundation and the Flemish Government-Department EWI. The Hercules Foundation also funded the scanning probe microscopy equipment. ; Approved Most recent IF: 3.411  
  Call Number UA @ lucian @ c:irua:144279 Serial 4690  
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Author Voorhaar, L.; Diaz, M.M.; Leroux, F.; Rogers, S.; Abakumov, A.M.; Van Tendeloo, G.; Van Assche, G.; Van Mele, B.; Hoogenboom, R. url  doi
openurl 
  Title Supramolecular thermoplastics and thermoplastic elastomer materials with self-healing ability based on oligomeric charged triblock copolymers Type A1 Journal article
  Year 2017 Publication NPG Asia materials Abbreviated Journal Npg Asia Mater  
  Volume 9 Issue Pages e385  
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)  
  Abstract Supramolecular polymeric materials constitute a unique class of materials held together by non-covalent interactions. These dynamic supramolecular interactions can provide unique properties such as a strong decrease in viscosity upon relatively mild heating, as well as self-healing ability. In this study we demonstrate the unique mechanical properties of phase-separated electrostatic supramolecular materials based on mixing of low molar mass, oligomeric, ABA-triblock copolyacrylates with oppositely charged outer blocks. In case of well-chosen mixtures and block lengths, the charged blocks are phase separated from the uncharged matrix in a hexagonally packed nanomorphology as observed by transmission electron microscopy. Thermal and mechanical analysis of the material shows that the charged sections have a T-g closely beyond room temperature, whereas the material shows an elastic response at temperatures far above this T-g ascribed to the electrostatic supramolecular interactions. A broad set of materials having systematic variations in triblock copolymer structures was used to provide insights in the mechanical properties and and self-healing ability in correlation with the nanomorphology of the materials.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000402065300005 Publication Date 2017-05-26  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1884-4049; 1884-4057 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 9.157 Times cited (up) 8 Open Access OpenAccess  
  Notes ; This research was conducted in the framework of the SIM-SHE/NAPROM project and SIM is gratefully acknowledged for the financial support. ; Approved Most recent IF: 9.157  
  Call Number UA @ lucian @ c:irua:144263 Serial 4691  
Permanent link to this record
 

 
Author De wael, A.; De Backer, A.; Jones, L.; Nellist, P.D.; Van Aert, S. pdf  url
doi  openurl
  Title Hybrid statistics-simulations based method for atom-counting from ADF STEM images Type A1 Journal article
  Year 2017 Publication Ultramicroscopy Abbreviated Journal Ultramicroscopy  
  Volume 177 Issue 177 Pages 69-77  
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)  
  Abstract A hybrid statistics-simulations based method for atom-counting from annular dark field scanning transmission electron microscopy (ADF STEM) images of monotype crystalline nanostructures is presented. Different atom-counting methods already exist for model-like systems. However, the increasing relevance of radiation damage in the study of nanostructures demands a method that allows atom-counting from low dose images with a low signal-to-noise ratio. Therefore, the hybrid method directly includes prior knowledge from image simulations into the existing statistics-based method for atom-counting, and accounts in this manner for possible discrepancies between actual and simulated experimental conditions. It is shown by means of simulations and experiments that this hybrid method outperforms the statistics-based method, especially for low electron doses and small nanoparticles. The analysis of a simulated low dose image of a small nanoparticle suggests that this method allows for far more reliable quantitative analysis of beam-sensitive materials.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000401219800010 Publication Date 2017-01-25  
  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 (up) 8 Open Access OpenAccess  
  Notes The authors acknowledge financial support from the Research Foundation Flanders (FWO, Belgium) through project fundings (G.0374.13N, G.0368.15N, G.0369.15N, and WO.010.16N), and a postdoctoral research Grant to A. De Backer. 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). The authors are grateful to G.T. Martinez for providing image simulations. Approved Most recent IF: 2.843  
  Call Number EMAT @ emat @ c:irua:141718 Serial 4486  
Permanent link to this record
 

 
Author Domingos, J.L.C.; Peeters, F.M.; Ferreira, W.P. pdf  doi
openurl 
  Title Self-assembly of rigid magnetic rods consisting of single dipolar beads in two dimensions Type A1 Journal article
  Year 2017 Publication Physical review E Abbreviated Journal Phys Rev E  
  Volume 96 Issue 1 Pages 012603  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract Molecular dynamics simulations are used to investigate the structural properties of a two-dimensional ensemble of magnetic rods, which are modeled as aligned single dipolar beads. The obtained self-assembled configurations can be characterized as (1) clusters, (2) percolated, and (3) ordered structures, and their structural properties are investigated in detail. By increasing the aspect ratio of the magnetic rods, we show that the percolation transition is suppressed due to the reduced mobility of the rods in two dimensions. Such a behavior is opposite to the one observed in three dimensions. A magnetic bulk phase is found with local ferromagnetic order and an unusual nonmonotonic behavior of the nematic order is observed.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000405713900014 Publication Date 2017-07-18  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2470-0045;2470-0053; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 2.366 Times cited (up) 8 Open Access  
  Notes ; This work was supported by the Brazilian agencies FUNCAP, CAPES, program Science without borders, and CNPq (Project No. 400748/2013-4), the joint CNPq-FWO bilateral project, and the Flemish Science Foundation (FWO-V1). ; Approved Most recent IF: 2.366  
  Call Number UA @ lucian @ c:irua:145210 Serial 4723  
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Author Altantzis, T.; Zanaga, D.; Bals, S. pdf  url
doi  openurl
  Title Advanced electron tomography of nanoparticle assemblies Type A1 Journal article
  Year 2017 Publication Europhysics letters Abbreviated Journal Epl-Europhys Lett  
  Volume 119 Issue 119 Pages 38001  
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)  
  Abstract Nanoparticle assemblies have attracted enormous scientific interest during the last

years, due to their unique properties compared to those of their building blocks. To understand

the origin of these properties and to establish the connection with their structure, a detailed and

quantitative structural characterization is essential. Transmission electron microscopy has been

widely used to investigate nano-assemblies. However, TEM images only correspond to a twodimensional

projection of a three-dimensional object. Therefore, in order to obtain the necessary

3D structural information electron tomography has to be applied. By means of advanced electron

tomography, both qualitative and quantitative information can be obtained, which can be used

for detailed theoretical studies.
 
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000415019400023 Publication Date 2017-10-12  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0295-5075 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 1.957 Times cited (up) 8 Open Access OpenAccess  
  Notes We would like to thank the colleagues who have contributed to this work over the years, including L. M. Liz- Marzan, M. Grzelczak, A. Sanchez-Iglesias, D. Vanmaekelbergh, M. P. Boneschanscher, W. H. Evers, J. J. Geuchies, B. Goris, A. de Backer, S. van Aert, M.-P. Pileni, Z. Yang, K. J. Batenburg, J. Sijbers, F. Bleichrodt, W. J. Palenstijn, A. van Blaaderen, M. A. van Huis, F. M. Peeters, N. Winckelmans and D. Wang. The authors gratefully acknowledge funding from the Research Foundation Flanders (G.0381.16N, G.036915 G.0374.13 and funding of a postdoctoral grant to TA). SB and DZ acknowledge funding from the European Research Council, ERC grant No. 335078 – Colouratom. (ROMEO:green; preprint:; postprint:can ; pdfversion:cannot); saraecas; ECAS_Sara; Approved Most recent IF: 1.957  
  Call Number EMAT @ emat @c:irua:146096UA @ admin @ c:irua:146096 Serial 4733  
Permanent link to this record
 

 
Author Shetty, S.; Sinha, S.K.; Ahmad, R.; Singh, A.K.; Van Tendeloo, G.; Ravishankar, N. url  doi
openurl 
  Title Existence of Ti2+States on the Surface of Heavily Reduced SrTiO3Nanocubes Type A1 Journal article
  Year 2017 Publication Chemistry of materials Abbreviated Journal Chem Mater  
  Volume Issue Pages acs.chemmater.7b04113  
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)  
  Abstract Using advanced electron microscopy, we demonstrate the presence of Ti2+ on the 001 surfaces of heavily reduced strontium titanate nanocubes. While high-angle annular dark field images show a clear difference between the surfaces of the unreduced and reduced samples, electron energy loss spectroscopy detects the presence of Ti2+ on the surface of the reduced cubes. Conventional reduction only leads to the formation of Ti3+ and involves the use of high temperatures. In our case, reduction is achieved at relatively lower temperatures in the solid state using sodium borohydride as the reducing agent. Our findings provide insights into the optical properties of the samples and provide a convenient method to produce highly reduced surfaces that could demonstrate a range of exotic physical phenomena  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000418206600005 Publication Date 2017-11-17  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0897-4756 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 9.466 Times cited (up) 8 Open Access OpenAccess  
  Notes We thank Advanced Facility for Microscopy and Microanalysis (AFMM), IISc, Bangalore for providing the TEM facility. We also thank MNCF, CeNSE, IISc for providing the XPS and FT-IR facilities. We acknowledge the help from Prof. Anshu Pandey for providing the PL facility and Mr. Ashutosh Gupta for the help with measurements. SS and NR thank DST for providing the financial support. RA and AKS acknowledge Super Computing Education and Research Center (SERC) and Materials Research Center (MRC), at IISc for providing required computational facilities. RA acknowledges the financial support from INSPIRE fellowship, AORC.Science and Engineering Research Board; Federaal Wetenschapsbeleid; Department of Science and Technology, Ministry of Science and Technology; Approved Most recent IF: 9.466  
  Call Number UA @ lucian @c:irua:147191 Serial 4767  
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Author Li, J.; Pereira, P.J.; Yuan, J.; Lv, Y.-Y.; Jiang, M.-P.; Lu, D.; Lin, Z.-Q.; Liu, Y.-J.; Wang, J.-F.; Li, L.; Ke, X.; Van Tendeloo, G.; Li, M.-Y.; Feng, H.-L.; Hatano, T.; Wang, H.-B.; Wu, P.-H.; Yamaura, K.; Takayama-Muromachi, E.; Vanacken, J.; Chibotaru, L.F.; Moshchalkov, V.V. url  doi
openurl 
  Title Nematic superconducting state in iron pnictide superconductors Type A1 Journal article
  Year 2017 Publication Nature communications Abbreviated Journal Nat Commun  
  Volume 8 Issue 1 Pages 1880  
  Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)  
  Abstract Nematic order often breaks the tetragonal symmetry of iron-based superconductors. It arises from regular structural transition or electronic instability in the normal phase. Here, we report the observation of a nematic superconducting state, by measuring the angular dependence of the in-plane and out-of-plane magnetoresistivity of Ba 0.5 K 0.5 Fe 2 As 2 single crystals. We find large twofold oscillations in the vicinity of the superconducting transition, when the direction of applied magnetic field is rotated within the basal plane. To avoid the influences from sample geometry or current flow direction, the sample was designed as Corbino-shape for in-plane and mesa-shape for out-of-plane measurements. Theoretical analysis shows that the nematic superconductivity arises from the weak mixture of the quasi-degenerate s-wave and d-wave components of the superconducting condensate, most probably induced by a weak anisotropy of stresses inherent to single crystals.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000416933400002 Publication Date 2017-11-27  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2041-1723 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 12.124 Times cited (up) 8 Open Access OpenAccess  
  Notes The authors J.L., P.J.P., and J.Y. contributed equally to this work. J.L. and J.Y. designed the experiments. J.L., H.-L.F., K.Y., and E.T.-M. grew the single crystals. J.L., J.Y., Y.-Y.L., M.-P.J., D.L., M.-Y.L., T.H., H.-B.W., P.-H.W., K.Y., E.T.-M., J.V., and V.V.M. fabricated the devices and measured transport properties. J.L., Y.-Y.L., Z.-Q.L., Y.-J.L., J.-F.W., and L.L. studied on the pulsed high field measurements. X.K. and G.V.T. measured the low temperature TEM. All authors discussed the data. J.L., P.J.P., and L.F.C. proposed the model and simulated the results. J.L., P.J.P., K.Y., E.T.-M., and L.F.C. analyzed the data and prepared the manuscript. Approved Most recent IF: 12.124  
  Call Number EMAT @ emat @c:irua:147348 Serial 4772  
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Author Arsoski, V.V.; Grujić, M.M.; Čukarić, N.A.; Tadic, M.Z.; Peeters, F.M. url  doi
openurl 
  Title Normal and skewed phosphorene nanoribbons in combined magnetic and electric fields Type A1 Journal article
  Year 2017 Publication Physical review B Abbreviated Journal Phys Rev B  
  Volume 96 Issue 12 Pages 125434  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract The energy spectrum and eigenstates of single-layer black phosphorus nanoribbons in the presence of a perpendicular magnetic field and an in-plane transverse electric field are investigated by means of a tight-binding method, and the effect of different types of edges is examined analytically. A description based on a continuum model is proposed using an expansion of the tight-binding model in the long-wavelength limit. Thewave functions corresponding to the flatband part of the spectrum are obtained analytically and are shown to agree well with the numerical results from the tight-binding method for both narrow (10 nm) and wide (100 nm) nanoribbons. Analytical expressions for the critical magnetic field at which Landau levels are formed and the ranges of wave numbers in the dispersionless flatband segments in the energy spectra are derived. We examine the evolution of the Landau levels when an in-plane lateral electric field is applied, and we determine analytically how the edge states shift withmagnetic field. For wider nanoribbons, the conductance is shown to have a characteristic staircase shape in combined magnetic and electric fields. Some of the stairs in zigzag and skewed armchair nanoribbons originate from edge states that are found in the band gap.  
  Address  
  Corporate Author Thesis  
  Publisher American Physical Society Place of Publication New York, N.Y Editor  
  Language Wos 000411572400008 Publication Date 2017-09-25  
  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 (up) 8 Open Access  
  Notes ; This work was supported by Erasmus+, the Serbian Ministry of Education, Science and Technological Development, and the Flemish Science Foundation (FWO-Vl). ; Approved Most recent IF: 3.836  
  Call Number UA @ lucian @ c:irua:146738 Serial 4791  
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Author Zhong, Z.; Aveyard, R.; Rieger, B.; Bals, S.; Palenstijn, W.J.; Batenburg, K.J. pdf  url
doi  openurl
  Title Automatic correction of nonlinear damping effects in HAADF-STEM tomography for nanomaterials of discrete compositions Type A1 Journal article
  Year 2018 Publication Ultramicroscopy Abbreviated Journal Ultramicroscopy  
  Volume 184 Issue 184 Pages 57-65  
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)  
  Abstract <script type='text/javascript'>document.write(unpmarked('HAADF-STEM tomography is a common technique for characterizing the three-dimensional morphology of nanomaterials. In conventional tomographic reconstruction algorithms, the image intensity is assumed to be a linear projection of a physical property of the specimen. However, this assumption of linearity is not completely valid due to the nonlinear damping of signal intensities. The nonlinear damping effects increase w.r.t the specimen thickness and lead to so-called \u0022cupping artifacts\u0022, due to a mismatch with the linear model used in the reconstruction algorithm. Moreover, nonlinear damping effects can strongly limit the applicability of advanced reconstruction approaches such as Total Variation Minimization and discrete tomography. In this paper, we propose an algorithm for automatically correcting the nonlinear effects and the subsequent cupping artifacts. It is applicable to samples in which chemical compositions can be segmented based on image gray levels. The correction is realized by iteratively estimating the nonlinear relationship between projection intensity and sample thickness, based on which the projections are linearized. The correction and reconstruction algorithms are tested on simulated and experimental data. (C) 2017 Elsevier B.V. All rights reserved.'));  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Amsterdam Editor  
  Language Wos 000417779800008 Publication Date 2017-10-31  
  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 (up) 8 Open Access 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. Funding from the European Research Council (Starting grant no. COLOURATOMS 335078) is acknowledged by S. Bals. The authors would like to thank Dr. Thomas Altantzis and Dr. Bart Goris for providing the experimental data, and Prof. Dr. Luis M. Liz-Marzan for providing the investigated samples. ; ecas_sara Approved Most recent IF: 2.843  
  Call Number UA @ lucian @ c:irua:148501UA @ admin @ c:irua:148501 Serial 4867  
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Author Bal, K.M.; Neyts, E.C. pdf  url
doi  openurl
  Title Modelling molecular adsorption on charged or polarized surfaces: a critical flaw in common approaches Type A1 Journal article
  Year 2018 Publication Physical chemistry, chemical physics Abbreviated Journal Phys Chem Chem Phys  
  Volume 20 Issue 13 Pages 8456-8459  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract A number of recent computational material design studies based on density functional theory (DFT) calculations have put forward a new class of materials with electrically switchable chemical characteristics that can be exploited in the development of tunable gas storage and electrocatalytic applications. We find systematic flaws in almost every computational study of gas adsorption on polarized or charged surfaces, stemming from an improper and unreproducible treatment of periodicity, leading to very large errors of up to 3 eV in some cases. Two simple corrective procedures that lead to consistent results are proposed, constituting a crucial course correction to the research in the field.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000428779700007 Publication Date 2018-03-12  
  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 (up) 8 Open Access OpenAccess  
  Notes K. M. B. is funded as PhD fellow (aspirant) of the FWO-Flanders (Research Foundation – Flanders), Grant 11V8915N. The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center), funded by the FWO and the Flemish Government – department EWI. Approved Most recent IF: 4.123  
  Call Number PLASMANT @ plasmant @c:irua:150357 Serial 4916  
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Author Belov, I.; Vermeiren, V.; Paulussen, S.; Bogaerts, A. pdf  url
doi  openurl
  Title Carbon dioxide dissociation in a microwave plasma reactor operating in a wide pressure range and different gas inlet configurations Type A1 Journal article
  Year 2018 Publication Journal of CO2 utilization Abbreviated Journal J Co2 Util  
  Volume 24 Issue Pages 386-397  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract Microwave (MW) plasmas represent a promising solution for efficient CO2 dissociation. MW discharges are also very versatile and can be sustained at various pressure and gas flow regimes. To identify the most favorable conditions for the further scale-up of the CO2 decomposition reaction, a MW plasma reactor operating in pure CO2 in a wide pressure range (200 mbar–1 bar) is studied. Three different gas flow configurations are explored: a direct, reverse and a vortex regime. The CO2 conversion and energy efficiency drop almost linearly with increasing pressure, regardless of the gas flow regime. The results obtained in the direct flow configuration underline the importance of post-discharge cooling, as the exhaust of the MW plasma reactor in this regime expanded into the vacuum chamber without additional quenching. As a result, this system yields exhaust temperatures of up to 1000 K, which explains the lowest conversion (∼3.5% at 200 mbar and 2% at 1 bar). A post-discharge cooling step is introduced for the reverse gas inlet regime and allows the highest conversion to be achieved (∼38% at 200 mbar and 6.2% at 1 bar, with energy efficiencies of 23% and 3.7%). Finally, a tangential gas inlet is utilized in the vortex configuration to generate a swirl flow pattern. This results in the generation of a stable discharge in a broader range of CO2 flows (15–30 SLM) and the highest energy efficiencies obtained in this study (∼25% at 300 mbar and ∼13% at 1 bar, at conversions of 21% and 12%). The experimental results are complemented with computational fluid dynamics simulations and with the analysis of the latest literature to identify the further research directions.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000428234500045 Publication Date 2018-03-15  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2212-9820 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 4.292 Times cited (up) 8 Open Access Not_Open_Access: Available from 16.03.2020  
  Notes The research leading to these results has received funding from the European Union Seventh Framework Programme (FP7-PEOPLE-2013- ITN) under Grant Agreement№606889 (R Approved Most recent IF: 4.292  
  Call Number PLASMANT @ plasmant @c:irua:150874 Serial 4955  
Permanent link to this record
 

 
Author Nematollahi, P.; Neyts, E.C. doi  openurl
  Title A comparative DFT study on CO oxidation reaction over Si-doped BC2N nanosheet and nanotube Type A1 Journal article
  Year 2018 Publication Applied surface science Abbreviated Journal Appl Surf Sci  
  Volume 439 Issue 439 Pages 934-945  
  Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract In this study, we performed density functional theory (DFT) calculations to investigate different reaction mechanisms of CO oxidation catalyzed by the Si atom embedded defective BC2N nanostructures as well as the analysis of the structural and electronic properties. The structures of all the complexes are optimized and characterized by frequency calculations at the M062X/6-31G* computational level. Also, The electronic structures and thermodynamic parameters of adsorbed CO and O-2 molecules over Si-doped BC2N nanostructures are examined in detail. Moreover, to investigate the curvature effect on the CO oxidation reaction, all the adsorption and CO oxidation reactions on a finite-sized armchair (6,6) Si-BC2NNT are also studied. Our results indicate that there can be two possible pathways for the CO oxidation with O-2 molecule: O-2(g) + CO(g) -> O-2(ads) + CO(ads) -> CO2(g) + O-(ads) and O-(ads) + CO(g) -> CO2(g). The first reaction proceeds via the Langmuir-Hinshelwood (LH) mechanism while the second goes through the Eley-Rideal (ER) mechanism. On the other hand, by increasing the tube diameter, the energy barrier increases due to the strong adsorption energy of the O-2 molecule which is related to its dissociation over the tube surface. Our calculations indicate that the two step energy barrier of the oxidation reaction over Si-BC2NNS is less than that over the Si-BC2NNT. Hence, Si-BC2NNS may serve as an efficient and highly activated substrate to CO oxidation rather than (4,4) Si-BC2NNT. (C) 2018 Elsevier B.V. All rights reserved.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Amsterdam Editor  
  Language Wos 000427457100112 Publication Date 2018-01-08  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0169-4332 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 3.387 Times cited (up) 8 Open Access Not_Open_Access  
  Notes Approved Most recent IF: 3.387  
  Call Number UA @ lucian @ c:irua:150745 Serial 4960  
Permanent link to this record
 

 
Author Garud, S.; Gampa, N.; Allen, T.G.; Kotipalli, R.; Flandre, D.; Batuk, M.; Hadermann, J.; Meuris, M.; Poortmans, J.; Smets, A.; Vermang, B. doi  openurl
  Title Surface passivation of CIGS solar cells using gallium oxide Type A1 Journal article
  Year 2018 Publication Physica status solidi : A : applications and materials science Abbreviated Journal Phys Status Solidi A  
  Volume 215 Issue 7 Pages 1700826  
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)  
  Abstract This work proposes gallium oxide grown by plasma-enhanced atomic layer deposition, as a surface passivation material at the CdS buffer interface of Cu(In,Ga)Se-2 (CIGS) solar cells. In preliminary experiments, a metal-insulator-semiconductor (MIS) structure is used to compare aluminium oxide, gallium oxide, and hafnium oxide as passivation layers at the CIGS-CdS interface. The findings suggest that gallium oxide on CIGS may show a density of positive charges and qualitatively, the least interface trap density. Subsequent solar cell results with an estimated 0.5nm passivation layer show an substantial absolute improvement of 56mV in open-circuit voltage (V-OC), 1mAcm(-2) in short-circuit current density (J(SC)), and 2.6% in overall efficiency as compared to a reference (with the reference showing 8.5% under AM 1.5G).  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000430128500015 Publication Date 2018-02-27  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1862-6300 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 1.775 Times cited (up) 8 Open Access Not_Open_Access  
  Notes ; The work published in this paper was supported by the European Research Council (ERC) under the Union's Horizon 2020 research and innovation programme (grant agreement No 715027). The authors would also like to thank Dr. Marcel Simor (Solliance) for the CIGS layer fabrication and Prof. Johan Lauwaert (Universtiy of Ghent) for his guidance on DLTS measurements. ; Approved Most recent IF: 1.775  
  Call Number UA @ lucian @ c:irua:150761 Serial 4981  
Permanent link to this record
 

 
Author van den Bos, K.H.W.; Altantzis, T.; De Backer, A.; Van Aert, S.; Bals, S. pdf  url
doi  openurl
  Title Recent breakthroughs in scanning transmission electron microscopy of small species Type A1 Journal article
  Year 2018 Publication Advances in Physics: X Abbreviated Journal Advances in Physics: X  
  Volume 3 Issue 3 Pages 1480420  
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)  
  Abstract Over the last decade, scanning transmission electron microscopy has become one of the most powerful tools to characterise nanomaterials at the atomic scale. Often, the ultimate goal is to retrieve the three-dimensional structure, which is very challenging since small species are typically sensitive to electron irradiation. Nevertheless, measuring individual atomic positions is crucial to understand the relation between the structure and physicochemical properties of these (nano)materials. In this review, we highlight the latest approaches that are available to reveal the 3D atomic structure of small species. Finally, we will provide an outlook and will describe future challenges where the limits of electron microscopy will be pushed even further.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000441619500001 Publication Date 2018-08-13  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2374-6149 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor Times cited (up) 8 Open Access OpenAccess  
  Notes This work was supported by the Research Foundation Flanders (FWO, Belgium) under Grant G.0368.15N, G.0369.15N, and G.0267.18N, by personal FWO Grants to K. H. W. van den Bos, T. Altantzis, and A. De Backer, and the European Research Council under Grant 335078 COLOURATOM to S. Bals. The authors would like to thank the colleagues who have contributed to this work over the years, including A. M. Abakumov, K. J. Batenburg, E. Countiño-Gonzalez, C. de Mello Donega, R. Erni, J. J. Geuchies, B. Goris, J. Hofkens, L. Jones, P. Lievens, L. M. Liz-Marzán, I. Lobato, G. T. Martinez, P. D. Nellist, B. Partoens, M. B. J. Roeffaers, M.D. Rossell, B. Schoeters, M. J. Van Bael, W. van der Stam, M. van Huis, G. Van Tendeloo, D. Vanmaekelbergh, and N. Winckelmans. (ROMEO:green; preprint:; postprint:can ; pdfversion:can); saraecas; ECAS_Sara; Approved Most recent IF: NA  
  Call Number EMAT @ emat @c:irua:152820UA @ admin @ c:irua:152820 Serial 5007  
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Author Kong, X.; Li, L.; Peeters, F.M. pdf  doi
openurl 
  Title Topological Dirac semimetal phase in <tex> $GexSny alloys Type A1 Journal article
  Year 2018 Publication Applied physics letters Abbreviated Journal Appl Phys Lett  
  Volume 112 Issue 25 Pages 251601  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract Recently, two stable allotropes (germancite and stancite) for the group IV elements (Ge and Sn) with a staggered layered dumbell structure were proposed to be three-dimensional (3D) topological Dirac semimetals [Phys. Rev. B 93, 241117 (2016)]. A pair of Dirac points is on the rotation axis away from the time-reversal invariant momentum, and the stability of the 3D bulk Dirac points is protected by the C-3 rotation symmetry. Here, we use the first principles calculations to investigate GexSny alloys which share the same rhombohedral crystal structure with the space group of D-3d(6). Six GexSny alloys are predicted to be energetically and dynamically stable, where (x, y) = (8, 6) and (6, 8) and the alpha and beta phases of (10, 4) and (4, 10). Our results demonstrate that all the six GexSny alloys are topological Dirac semimetals. The different nontrivial surface states and surface Fermi arcs are identified. Our work will substantially enrich the family of 3D Dirac semimetals which are within the reach of experimental realization. Published by AIP Publishing.  
  Address  
  Corporate Author Thesis  
  Publisher American Institute of Physics Place of Publication New York, N.Y. Editor  
  Language Wos 000435987400013 Publication Date 2018-06-18  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0003-6951; 1077-3118 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 3.411 Times cited (up) 8 Open Access  
  Notes ; This work was supported by the Collaborative Innovation Center of Quantum Matter, the Fonds voor Wetenschappelijk Onderzoek (FWO-VI), and the FLAG-ERA Project TRANS 2D TMD. The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center), funded by the Research Foundation – Flanders (FWO) and the Flemish Government – department EWI, and the National Supercomputing Center in Tianjin, funded by the Collaborative Innovation Center of Quantum Matter. ; Approved Most recent IF: 3.411  
  Call Number UA @ lucian @ c:irua:151970UA @ admin @ c:irua:151970 Serial 5045  
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Author Sandoval, S.; Kepic, D.; Perez del Pino, A.; Gyorgy, E.; Gomez, A.; Pfannmöller, M.; Van Tendeloo, G.; Ballesteros, B.; Tobias, G. url  doi
openurl 
  Title Selective laser-assisted synthesis of tubular van der Waals heterostructures of single-layered PbI2 within carbon nanotubes exhibiting carrier photogeneration Type A1 Journal article
  Year 2018 Publication ACS nano Abbreviated Journal Acs Nano  
  Volume 12 Issue 7 Pages 6648-6656  
  Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)  
  Abstract The electronic and optical properties of two-dimensional layered materials allow the miniaturization of nanoelectronic and optoelectronic devices in a competitive manner. Even larger opportunities arise when two or more layers of different materials are combined. Here, we report on an ultrafast energy efficient strategy, using laser irradiation, which allows bulk synthesis of crystalline single-layered lead iodide in the cavities of carbon nanotubes by forming cylindrical van der Waals heterostructures. In contrast to the filling of van der Waals solids into carbon nanotubes by conventional thermal annealing, which favors the formation of inorganic nanowires, the present strategy is highly selective toward the growth of monolayers forming lead iodide nanotubes. The irradiated bulk material bearing the nanotubes reveals a decrease of the resistivity as well as a significant increase in the current flow upon illumination. Both effects are attributed to the presence of single-walled lead iodide nanotubes in the cavities of carbon nanotubes, which dominate the properties of the whole matrix. The present study brings in a simple, ultrafast and energy efficient strategy for the tailored synthesis of rolled-up single-layers of lead iodide (i.e., single-walled PbI2 nanotubes), which we believe could be expanded to other two-dimensional (2D) van der Waals solids. In fact, initial tests with ZnI2 already reveal the formation of single-walled ZnI2 nanotubes, thus proving the versatility of the approach.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000440505000029 Publication Date 2018-07-05  
  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 (up) 8 Open Access OpenAccess  
  Notes ; We acknowledge funding from MINECO (Spain), through MAT2017-86616-R, ENE2017-89210-C2-1-R, and “Severo Ochoa” Programme for Centres of Excellence in R&D (SEV-2015-0496, SEV-2013-0295), CERCA programme for funding ICN2 and support from AGAUR of Generalitat de Catalunya through the projects 2017 SGR 1086, 2017 SGR 581 and 2017 SGR 327. We thank Thomas Swan Co., Ltd., for supplying MWCNT Elicarb samples. D.K. acknowledges financial support from the Ministry of Education, Science, and Technological Development of the Republic of Serbia for postdoctoral research. We are grateful to R Rurali (ICMAB-CSIC) for providing the structural model of the PbI<INF>2</INF> nanotube employed for the schematic representation of PbI<INF>2</INF>@MVWCNT. ; Approved Most recent IF: 13.942  
  Call Number UA @ lucian @ c:irua:153169 Serial 5127  
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