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Author Lu, A.K.A.; Houssa, M.; Radu, I.P.; Pourtois, G.
Title Toward an understanding of the electric field-induced electrostatic doping in van der Waals heterostructures : a first-principles study Type A1 Journal article
Year 2017 Publication ACS applied materials and interfaces Abbreviated Journal Acs Appl Mater Inter
Volume 9 Issue 8 Pages 7725-7734
Keywords A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract Since the discovery of graphene, a broad range of two-dimensional (2D) materials has captured the attention of the scientific communities. Materials, such as hexagonal boron nitride (hBN) and the transition metal dichalcogenides (TMDs) family, have shown promising semiconducting and insulating properties that are very appealing for the semiconductor industry. Recently, the possibility of taking advantage of the properties of 2D-based heterostructures has been investigated for low-power nanoelectronic applications. In this work, we aim at evaluating the relation between the nature of the materials used in such heterostructures and the amplitude of the layer-to-layer charge transfer induced by an external electric field, as is typically present in nanoelectronic gated devices. A broad range of combinations of TMDs, graphene, and hBN has been investigated using density functional theory. Our results show that the electric field induced charge transfer strongly depends on the nature of the 2D materials used in the van der Waals heterostructures and to a lesser extent on the relative orientation of the materials in the structure. Our findings contribute to the building of the fundamental understanding required to engineer electrostatically the doping of 2D materials and to establish the factors that drive the charge transfer mechanisms in electron tunneling-based devices. These are key ingredients for the development of 2D -based nanoelectronic devices.
Address
Corporate Author Thesis
Publisher (down) Place of Publication Editor
Language Wos 000395494200119 Publication Date 2017-02-13
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 10 Open Access Not_Open_Access
Notes Approved Most recent IF: 7.504
Call Number UA @ lucian @ c:irua:142483 Serial 4696
Permanent link to this record
 
 
Author Wang, W.; Kong, L.; Geng, J.; Wei, F.; Xia, G.
Title Wall ablation of heated compound-materials into non-equilibrium discharge plasmas Type A1 Journal article
Year 2017 Publication Journal of physics: D: applied physics Abbreviated Journal J Phys D Appl Phys
Volume 50 Issue 7 Pages 074005
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract The discharge properties of the plasma bulk flow near the surface of heated compound-materials strongly affects the kinetic layer parameters modeled and manifested in the Knudsen layer. This paper extends the widely used two-layer kinetic ablation model to the ablation controlled non-equilibrium discharge due to the fact that the local thermodynamic equilibrium (LTE) approximation is often violated as a result of the interaction between the plasma and solid walls. Modifications to the governing set of equations, to account for this effect, are derived and presented by assuming that the temperature of the electrons deviates from that of the heavy particles. The ablation characteristics of one typical material, polytetrafluoroethylene (PTFE) are calculated with this improved model. The internal degrees of freedom as well as the average particle mass and specific heat ratio of the polyatomic vapor, which strongly depends on the temperature, pressure and plasma non-equilibrium degree and plays a crucial role in the accurate determination of the ablation behavior by this model, are also taken into account. Our assessment showed the significance of including such modifications related to the non-equilibrium effect in the study of vaporization of heated compound materials in ablation controlled arcs. Additionally, a two-temperature magneto-hydrodynamic (MHD) model accounting for the thermal non-equilibrium occurring near the wall surface is developed and applied into an ablation-dominated discharge for an electro-thermal chemical launch device. Special attention is paid to the interaction between the non-equilibrium plasma and the solid propellant surface. Both the mass exchange process caused by the wall ablation and plasma species deposition as well as the associated momentum and energy exchange processes are taken into account. A detailed comparison of the results of the non-equilibrium model with those of an equilibrium model is presented. The non-equilibrium results show a non-equilibrium region near the plasma-wall interaction region and this indicates the need for the consideration of the influence of the possible departure from LTE in the plasma bulk on the determination of ablation rate.
Address
Corporate Author Thesis
Publisher (down) Place of Publication London Editor
Language Wos 000394097200001 Publication Date 2017-01-24
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 19 Open Access OpenAccess
Notes Approved Most recent IF: 2.588
Call Number UA @ lucian @ c:irua:141965 Serial 4702
Permanent link to this record
 
 
Author Grubova, I.Y.; Surmeneva, M.A.; Huygh, S.; Surmenev, R.A.; Neyts, E.C.
Title Density functional theory study of interface interactions in hydroxyapatite/rutile composites for biomedical applications 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 29 Pages 15687-15695
Keywords A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract To gain insight into the nature of the adhesion mechanism between hydroxyapatite (HA) and rutile (rTiO(2)), the mutual affinity between their surfaces was systematically studied using density functional theory (DFT). We calculated both bulk and surface properties of HA and rTiO(2), and explored the interfacial bonding mechanism of amorphous HA (aHA) surface onto amorphous as well as stoichiometric and nonstoichiometric crystalline rTiO(2). Formation energies of bridging and subbridging oxygen vacancies considered in the rTiO(2)(110) surface were evaluated and compared with other theoretical and experimental results. The interfacial interaction was evaluated through the work of adhesion. For the aHA/rTiO(2)(110) interfaces, the work of adhesion is found to depend strongly on the chemical environment of the rTiO(2)(110) surface. Electronic analysis indicates that the charge transfer is very small in the case of interface formation between aHA and crystalline rTiO(2)(110). In contrast, significant charge transfer occurs between aHA and amorphous rTiO(2) (aTiO(2)) slabs during the formation of the interface. Charge density difference (CDD) analysis indicates that the dominant interactions in the interface have significant covalent character, and in particular the Ti-O and Ca-O bonds. Thus, the obtained results reveal that the aHA/aTiO(2) interface shows a more preferable interaction and is thermodynamically more stable than other interfaces. These results are particularly important for improving the long-term stability of HA-based implants.
Address
Corporate Author Thesis
Publisher (down) Place of Publication Washington, D.C. Editor
Language Wos 000406726200022 Publication Date 2017-06-27
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1932-7447; 1932-7455 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 4.536 Times cited 5 Open Access Not_Open_Access
Notes Approved Most recent IF: 4.536
Call Number UA @ lucian @ c:irua:145195 Serial 4715
Permanent link to this record
 
 
Author Vets, C.; Neyts, E.C.
Title Stabilities of bimetallic nanoparticles for chirality-selective carbon nanotube growth and the effect of carbon interstitials 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 28 Pages 15430-15436
Keywords A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract Bimetallic nanoparticles play a crucial role in various applications. A better understanding of their properties would facilitate these applications and possibly even enable chirality-specific growth of carbon nanotubes (CNTs). We here examine the stabilities of NiFe, NiGa, and FeGa nanoparticles and the effect of carbon dissolved in NiFe nanoparticles through density functional theory (DFT) calculations and Born Oppenheimer molecular dynamics (BOMD) simulations. We establish that nanoparticles with more Fe in the core and more Ga on the surface are more stable and compare these results with well-known properties such as surface energy and atom size. Furthermore, we find that the nanoparticles become more stable with increasing carbon content, both at 0 K and at 700 K. These results provide a basis for further research into the chirality-specific growth of CNT's.
Address
Corporate Author Thesis
Publisher (down) Place of Publication Washington, D.C. Editor
Language Wos 000406355700050 Publication Date 2017-06-23
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1932-7447; 1932-7455 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 4.536 Times cited 2 Open Access Not_Open_Access
Notes Approved Most recent IF: 4.536
Call Number UA @ lucian @ c:irua:145206 Serial 4725
Permanent link to this record
 
 
Author Bal, K.M.; Cautereels, J.; Blockhuys, F.
Title Structures and spectroscopic properties of sulfur-nitrogen-pnictogen chains : R2P-N=S=N-PR2 and R2P-N=S=N-AsR2 Type A1 Journal article
Year 2017 Publication Journal of molecular structure Abbreviated Journal J Mol Struct
Volume 1132 Issue Pages 102-108
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract The conformational and configurational preferences of Me2PNSNPMe2 (3) and Me2PNSNAsMe2 (4) have been identified using quantum chemical calculations at the DFT/B3LYP/6-311+G* level of theory. An approach in which energetic, structural (geometries and bond orders), electronic (analysis of the electron density) and spectroscopic properties are combined leads to the conclusion that these sulfur-nitrogen-pnictogen chains share many of the properties of their chalcogen-nitrogen analogues but that the through-space intramolecular interactions favouring the Z,Z configuration are even weaker than in these latter compounds. The results of this analysis also lead to an unambiguous assignment of the variable-temperature 31P and 15N NMR spectra of these compounds and their structures both in solution and in the solid state.
Address
Corporate Author Thesis
Publisher (down) Place of Publication Amsterdam Editor
Language Wos 000393254400015 Publication Date 2016-08-07
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0022-2860 ISBN Additional Links UA library record; WoS full record
Impact Factor 1.753 Times cited Open Access Not_Open_Access: Available from 03.10.2019
Notes Approved Most recent IF: 1.753
Call Number UA @ lucian @ c:irua:145533 Serial 4726
Permanent link to this record
 
 
Author Dabaghmanesh, S.; Sarmadian, N.; Neyts, E.C.; Partoens, B.
Title A first principles study of p-type defects in LaCrO3 Type A1 Journal article
Year 2017 Publication Physical chemistry, chemical physics Abbreviated Journal Phys Chem Chem Phys
Volume 19 Issue 34 Pages 22870-22876
Keywords A1 Journal article; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract Recently, Sr-doped LaCrO3 has been experimentally introduced as a new p-type transparent conducting oxide. It is demonstrated that substituting Sr for La results in inducing p-type conductivity in LaCrO3. Performing first principles calculations we study the electronic structure and formation energy of various point defects in LaCrO3. Our results for the formation energies show that in addition to Sr, two more divalent defects, Ca and Ba, substituting for La in LaCrO3, behave as shallow acceptors in line with previous experimental reports. We further demonstrate that under oxygen-poor growth conditions, these shallow acceptors will be compensated by intrinsic donor-like defects (an oxygen vacancy and Cr on an oxygen site), but in the oxygen-rich growth regime the shallow acceptors have the lowest formation energies between all considered defects and will lead to p-type conductivity.
Address
Corporate Author Thesis
Publisher (down) Place of Publication Cambridge Editor
Language Wos 000408671600026 Publication Date 2017-08-01
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 16 Open Access 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 were provided by the Flemish Supercomputer Center and the HPC infrastructure of the University of Antwerp (CalcUA), both funded by the FWO-Vlaanderen and the Flemish Government. ; Approved Most recent IF: 4.123
Call Number UA @ lucian @ c:irua:145621 Serial 4735
Permanent link to this record
 
 
Author Dabaghmanesh, S.
Title Atomistic modeling of the structural and electronic properties of Cr-based oxides and their potential application as TCO materials Type Doctoral thesis
Year 2017 Publication Abbreviated Journal
Volume Issue Pages
Keywords Doctoral thesis; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract
Address
Corporate Author Thesis
Publisher (down) Place of Publication Antwerpen Editor
Language Wos Publication Date
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN ISBN Additional Links UA library record
Impact Factor Times cited Open Access
Notes Approved Most recent IF: NA
Call Number UA @ lucian @ c:irua:146070 Serial 4738
Permanent link to this record
 
 
Author Chirumamilla, C.S.; Palagani, A.; Kamaraj, B.; Declerck, K.; Verbeek, M.W.C.; Ryabtsova, O.; De Bosscher, K.; Bougarne, N.; Ruttens, B.; Gevaert, K.; Houtman, R.; De Vos, W.H.; Joossens, J.; van der Veken, P.; Augustyns, K.; van Ostade, X.; Bogaerts, A.; De Winter, H.; Vanden Berghe, W.
Title Selective glucocorticoid receptor properties of GSK866 analogs with cysteine reactive warheads Type Administrative Services
Year 2017 Publication Frontiers in immunology Abbreviated Journal Front Immunol
Volume 8 Issue Pages 1324
Keywords Administrative Services; A1 Journal article; Pharmacology. Therapy; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT); Medicinal Chemistry (UAMC)
Abstract Synthetic glucocorticoids (GC) are the mainstay therapy for treatment of acute and chronic inflammatory disorders. Due to the high adverse effects associated with long-term use, GC pharmacology has focused since the nineties on more selective GC ligand-binding strategies, classified as selective glucocorticoid receptor (GR) agonists (SEGRAs) or selective glucocorticoid receptor modulators (SEGRMs). In the current study, GSK866 analogs with electrophilic covalent-binding warheads were developed with potential SEGRA properties to improve their clinical safety profile for long-lasting topical skin disease applications. Since the off-rate of a covalently binding drug is negligible compared to that of a non-covalent drug, its therapeutic effects can be prolonged and typically, smaller doses of the drug are necessary to reach the same level of therapeutic efficacy, thereby potentially reducing systemic side effects. Different analogs of SEGRA GSK866 coupled to cysteine reactive warheads were characterized for GR potency and selectivity in various biochemical and cellular assays. GR- and NFκB-dependent reporter gene studies show favorable anti-inflammatory properties with reduced GR transactivation of two non-steroidal GSK866 analogs UAMC-1217 and UAMC-1218, whereas UAMC-1158 and UAMC-1159 compounds failed to modulate cellular GR activity. These results were further supported by GR immuno-localization and S211 phospho-GR western analysis, illustrating significant GR phosphoactivation and nuclear translocation upon treatment of GSK866, UAMC-1217, or UAMC-1218, but not in case of UAMC-1158 or UAMC-1159. Furthermore, mass spectrometry analysis of tryptic peptides of recombinant GR ligand-binding domain (LBD) bound to UAMC-1217 or UAMC-1218 confirmed covalent cysteine-dependent GR binding. Finally, molecular dynamics simulations, as well as glucocorticoid receptor ligand-binding domain (GR-LBD) coregulator interaction profiling of the GR-LBD bound to GSK866 or its covalently binding analogs UAMC-1217 or UAMC-1218 revealed subtle conformational differences that might underlie their SEGRA properties. Altogether, GSK866 analogs UAMC-1217 and UAMC-1218 hold promise as a novel class of covalent-binding SEGRA ligands for the treatment of topical inflammatory skin disorders.
Address
Corporate Author Thesis
Publisher (down) Place of Publication Place of publication unknown Editor
Language Wos 000414136300001 Publication Date 2017-11-01
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1664-3224 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 6.429 Times cited 2 Open Access OpenAccess
Notes Approved Most recent IF: 6.429
Call Number UA @ lucian @ c:irua:146485 Serial 4750
Permanent link to this record
 
 
Author Wang, H.; Wang, W.; Yan, J.D.; Qi, H.; Geng, J.; Wu, Y.
Title Thermodynamic properties and transport coefficients of a two-temperature polytetrafluoroethylene vapor plasma for ablation-controlled discharge applications Type A1 Journal article
Year 2017 Publication Journal of physics: D: applied physics Abbreviated Journal J Phys D Appl Phys
Volume 50 Issue 39 Pages 395204
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract Ablation-controlled plasmas have been used in a range of technical applications where local thermodynamic equilibrium (LTE) is often violated near the wall due to the strong cooling effect caused by the ablation of wall materials. The thermodynamic and transport properties of ablated polytetrafluoroethylene (PTFE) vapor, which determine the flowing plasma behavior in such applications, are calculated based on a two-temperature model at atmospheric pressure. To our knowledge, no data for PTFE have been reported in the literature. The species composition and thermodynamic properties are numerically determined using the two-temperature Saha equation and the Guldberg-Waage equation according to van de Sanden et al's derivation. The transport coefficients, including viscosity, thermal conductivity and electrical conductivity, are calculated with the most recent collision interaction potentials using Devoto's electron and heavy-particle decoupling approach but expanded to the third-order approximation (second-order for viscosity) in the frame of the Chapman-Enskog method. Results are computed for different degrees of thermal non-equilibrium, i.e. the ratio of electron to heavy-particle temperatures, from 1 to 10, with electron temperature ranging from 300 to 40 000 K. Plasma transport properties in the LTE state obtained from the present work are compared with existing published results and the causes for the discrepancy analyzed. The two-temperature plasma properties calculated in the present work enable the modeling of wall ablation-controlled plasma processes.
Address
Corporate Author Thesis
Publisher (down) Place of Publication London Editor
Language Wos 000410390100001 Publication Date 2017-07-04
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 3 Open Access Not_Open_Access
Notes Approved Most recent IF: 2.588
Call Number UA @ lucian @ c:irua:145603 Serial 4754
Permanent link to this record
 
 
Author Torfs, E.; Vajs, J.; Bidart de Macedo, M.; Cools, F.; Vanhoutte, B.; Gorbanev, Y.; Bogaerts, A.; Verschaeve, L.; Caljon, G.; Maes, L.; Delputte, P.; Cos, P.; Komrlj, J.; Cappoen, D.
Title Synthesis and in vitro investigation of halogenated 1,3-bis(4-nitrophenyl)triazenide salts as antitubercular compounds Type A1 Journal article
Year 2017 Publication Chemical biology and drug design Abbreviated Journal Chem Biol Drug Des
Volume Issue Pages 1-10
Keywords A1 Journal article; Pharmacology. Therapy; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract The diverse pharmacological properties of the diaryltriazenes have sparked the interest to investigate their potential to be repurposed as antitubercular drug candidates. In an attempt to improve the antitubercular activity of a previously constructed diaryltriazene library, eight new halogenated nitroaromatic triazenides were synthesized and underwent biological evaluation. The potency of the series was confirmed against the Mycobacterium tuberculosis lab strain H37Ra, and for the most potent derivative, we observed a minimal inhibitory concentration of 0.85 μm. The potency of the triazenide derivatives against M. tuberculosis H37Ra was found to be highly dependent on the nature of the halogenated phenyl substituent and less dependent on cationic species used for the preparation of the salts. Although the inhibitory concentration against J774A.1 macrophages was observed at 3.08 μm, the cellular toxicity was not mediated by the generation of nitroxide intermediate as confirmed by electron paramagnetic resonance spectroscopy, whereas no in vitro mutagenicity could be observed for the new halogenated nitroaromatic triazenides when a trifluoromethyl substituent was present on both the aryl moieties.
Address
Corporate Author Thesis
Publisher (down) Place of Publication Copenhagen Editor
Language Wos 000422952300027 Publication Date 2017-08-28
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1747-0277; 1747-0285; 1397-002x ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 2.396 Times cited 5 Open Access OpenAccess
Notes Approved Most recent IF: 2.396
Call Number UA @ lucian @ c:irua:147182 Serial 4794
Permanent link to this record
 
 
Author Dabaghmanesh, S.; Neek-Amal, M.; Partoens, B.; Neyts, E.C.
Title The formation of Cr2O3 nanoclusters over graphene sheet and carbon nanotubes Type A1 Journal article
Year 2017 Publication Chemical physics letters Abbreviated Journal Chem Phys Lett
Volume 687 Issue Pages 188-193
Keywords A1 Journal article; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract
Address
Corporate Author Thesis
Publisher (down) Place of Publication Amsterdam Editor
Language Wos 000412453700030 Publication Date 2017-09-06
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0009-2614 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 1.815 Times cited 2 Open Access Not_Open_Access: Available from 01.11.2019
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: 1.815
Call Number UA @ lucian @ c:irua:146646 Serial 4795
Permanent link to this record
 
 
Author Clima, S.; Belmonte, A.; Degraeve, R.; Fantini, A.; Goux, L.; Govoreanu, B.; Jurczak, M.; Ota, K.; Redolfi, A.; Kar, G.S.; Pourtois, G.
Title Kinetic and thermodynamic heterogeneity : an intrinsic source of variability in Cu-based RRAM memories Type A1 Journal article
Year 2017 Publication Journal of computational electronics Abbreviated Journal J Comput Electron
Volume 16 Issue 4 Pages 1011-1016
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract <script type='text/javascript'>document.write(unpmarked('The resistive random-access memory (RRAM) device concept is close to enabling the development of a new generation of non-volatile memories, provided that their reliability issues are properly understood. The design of a RRAM operating with extrinsic defects based on metallic inclusions, also called conductive bridge RAM, allows the use of a large spectrum of solid electrolytes. However, when scaled to device dimensions that meet the requirements of the latest technological nodes, the discrete nature of the atomic structure of the materials impacts the device operation. Using density functional theory simulations, we evaluated the migration kinetics of Cu conducting species in amorphous and solid electrolyte materials, and established that atomic disorder leads to a large variability in terms of defect stability and kinetic barriers. This variability has a significant impact on the filament resistance and its dynamics, as evidenced during the formation step of the resistive filament. Also, the atomic configuration of the formed filament can age/relax to another metastable atomic configuration, and lead to a modulation of the resistivity of the filament. All these observations are qualitatively explained on the basis of the computed statistical distributions of the defect stability and on the kinetic barriers encountered in RRAM materials.'));
Address
Corporate Author Thesis
Publisher (down) Place of Publication Place of publication unknown Editor
Language Wos 000417598100004 Publication Date 2017-08-04
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1569-8025 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 1.526 Times cited 2 Open Access Not_Open_Access
Notes Approved Most recent IF: 1.526
Call Number UA @ lucian @ c:irua:148569 Serial 4883
Permanent link to this record
 
 
Author Neyts, E.C.
Title Atomistic simulations of plasma catalytic processes Type A1 Journal article
Year 2018 Publication Frontiers of Chemical Science and Engineering Abbreviated Journal Front Chem Sci Eng
Volume 12 Issue 1 Pages 145-154
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract There is currently a growing interest in the realisation and optimization of hybrid plasma/catalyst systems for a multitude of applications, ranging from nanotechnology to environmental chemistry. In spite of this interest, there is, however, a lack in fundamental understanding of the underlying processes in such systems. While a lot of experimental research is already being carried out to gain this understanding, only recently the first simulations have appeared in the literature. In this contribution, an overview is presented on atomic scale simulations of plasma catalytic processes as carried out in our group. In particular, this contribution focusses on plasma-assisted catalyzed carbon nanostructure growth, and plasma catalysis for greenhouse gas conversion. Attention is paid to what can routinely be done, and where challenges persist.
Address
Corporate Author Thesis
Publisher (down) Place of Publication Editor
Language Wos 000425156500017 Publication Date 2017-09-30
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 5 Open Access Not_Open_Access
Notes Approved Most recent IF: 1.712
Call Number UA @ lucian @ c:irua:149233 Serial 4927
Permanent link to this record
 
 
Author Nematollahi, P.; Neyts, E.C.
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 (down) 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 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 Nematollahi, P.; Esrafili, M.D.; Neyts, E.C.
Title The role of healed N-vacancy defective BC2N sheet and nanotube by NO molecule in oxidation of NO and CO gas molecules Type A1 Journal article
Year 2018 Publication Surface science : a journal devoted to the physics and chemistry of interfaces Abbreviated Journal Surf Sci
Volume 672-673 Issue 672-673 Pages 39-46
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract In this study, the healing of N-vacancy boron carbonitride nanosheet (NV-BC2NNS) and nanotube (NV-BC2NNT) by NO molecule is studied by means of density functional theory calculations. Two different N-vacancies are considered in each of these structures in which the vacancy site is surrounded by either three B-atoms (NB) or by two B- and one C-atom (NBC). By means of the healed BC2NNS and BC2NNT as a support, the removal of two toxic gas molecules (NO and CO) are applicable. It should be noted that the obtained energy barriers of both healing and oxidizing processes are significantly lower than those of graphene, carbon nanotubes or boron nitride nanostructures. Also, at the end of the oxidation process, the pure BC2NNS or BC2NNT is obtained without any additional defects. Therefore, by using this method, we can considerably purify the defective BC2NNS/BC2NNT. Moreover, according to the thermochemistry calculations we can further confirm that the healing process of the NV-BC2NNS and NV-BC2NNT by NO are feasible at room temperature. So, we can claim that this study could be very helpful in both purifying the defective BC2NNS/BC2NNT while in the same effort removing toxic NO and CO gases.
Address
Corporate Author Thesis
Publisher (down) Place of Publication Amsterdam Editor
Language Wos 000432614700007 Publication Date 2018-03-08
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0039-6028 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 2.062 Times cited 1 Open Access OpenAccess
Notes Approved Most recent IF: 2.062
Call Number UA @ lucian @ c:irua:151478 Serial 5044
Permanent link to this record
 
 
Author Heyne, M.H.; de Marneffe, J.-F.; Radu, I.; Neyts, E.C.; De Gendt, S.
Title Thermal recrystallization of short-range ordered WS2 films Type A1 Journal article
Year 2018 Publication Journal of vacuum science and technology: A: vacuum surfaces and films Abbreviated Journal J Vac Sci Technol A
Volume 36 Issue 5 Pages 05g501
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract The integration of van der Waals materials in nanoelectronic devices requires the deposition of few-layered MX2 films with excellent quality crystals covering a large area. In recent years, astonishing progress in the monolayer growth of WS2 and MoS2 was demonstrated, but multilayer growth resulted often in separated triangular or hexagonal islands. These polycrystalline films cannot fully employ the specific MX2 properties since they are not connected in-plane to the other domains. To coalesce separated islands, ultrahigh-temperature postdeposition anneals in H2S are applied, which are not compatible with bare silicon substrates. Starting from the deposition of stoichiometric short-ordered films, the present work studies different options for subsequent high-temperature annealing in an inert atmosphere to form crystalline films with large grains from stoichiometric films with small grains. The rapid thermal annealing, performed over a few seconds, is compared to excimer laser annealing in the nanosecond range, which are both able to crystallize the thin WS2. The WS2 recrystallization temperature can be lowered using metallic crystallization promoters (Co and Ni). The best result is obtained using a Co cap, due to the circumvention of Co and S binary phase formation below the eutectic temperature. The recrystallization above a critical temperature is accompanied by sulfur loss and 3D regrowth. These undesired effects can be suppressed by the application of a dielectric capping layer prior to annealing. A SiO2 cap can suppress the sulfur loss successfully during annealing and reveals improved material quality in comparison to noncapped films Published by the AVS.
Address
Corporate Author Thesis
Publisher (down) Place of Publication New York, N.Y. Editor
Language Wos 000444033200002 Publication Date 2018-07-05
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0734-2101 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 1.374 Times cited 2 Open Access Not_Open_Access
Notes Approved Most recent IF: 1.374
Call Number UA @ lucian @ c:irua:153671 Serial 5134
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Author Fridman, A.; Lin, A.; Miller, V.; Bekeschus, S.; Wende, K.; Weltmann, K.-D.
Title The plasma treatment unit : an attempt to standardize cold plasma treatment for defined biological effects Type A1 Journal article
Year 2018 Publication Plasma medicine Abbreviated Journal
Volume 8 Issue 2 Pages 195-201
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract Plasma bioscience and medicine are both rapidly growing fields. Their aim is to utilize cold physical plasmas for desired biological outcomes in medicine, biotechnology, agriculture, and general hygienic purposes. Great success has been achieved in many applications with individually designed plasma sources and plasma parameters. Although lab and application-specific tuning of plasmas is a great advantage of this technology, standardized units to define plasma treatments are required to facilitate comparison of the effects found by different researchers who do not use the same plasma sources. By drawing conclusions from over a century of plasma biomedical research, we propose that all researchers adopt the use of a standardized value, the plasma treatment unit (PTU), to describe the biological effects of different cold plasma sources and treatment regimens. It quantifies a key plasma effector in biological systems as an indicator and may provide the foundation for an analogous and clinically relevant unit in the future.
Address
Corporate Author Thesis
Publisher (down) Place of Publication Editor
Language Wos Publication Date 2018-06-13
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN ISBN Additional Links UA library record
Impact Factor Times cited Open Access Not_Open_Access
Notes Approved Most recent IF: NA
Call Number UA @ lucian @ c:irua:155652 Serial 5123
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Author Lin, A.G.; Xiang, B.; Merlino, D.J.; Baybutt, T.R.; Sahu, J.; Fridman, A.; Snook, A.E.; Miller, V.
Title Non-thermal plasma induces immunogenic cell death in vivo in murine CT26 colorectal tumors Type A1 Journal article
Year 2018 Publication Oncoimmunology Abbreviated Journal
Volume 7 Issue 9 Pages e1484978
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract Immunogenic cell death is characterized by the emission of danger signals that facilitate activation of an adaptive immune response against dead-cell antigens. In the case of cancer therapy, tumor cells undergoing immunogenic death promote cancer-specific immunity. Identification, characterization, and optimization of stimuli that induce immunogenic cancer cell death has tremendous potential to improve the outcomes of cancer therapy. In this study, we show that non-thermal, atmospheric pressure plasma can be operated to induce immunogenic cell death in an animal model of colorectal cancer. In vitro, plasma treatment of CT26 colorectal cancer cells induced the release of classic danger signals. Treated cells were used to create a whole-cell vaccine which elicited protective immunity in the CT26 tumor mouse model. Moreover, plasma treatment of subcutaneous tumors elicited emission of danger signals and recruitment of antigen presenting cells into tumors. An increase in T cell responses targeting the colorectal cancer-specific antigen guanylyl cyclase C (GUCY2C) were also observed. This study provides the first evidence that non-thermal plasma is a bone fide inducer of immunogenic cell death and highlights its potential for clinical translation for cancer immunotherapy.
Address
Corporate Author Thesis
Publisher (down) Place of Publication Editor
Language Wos 000443993100030 Publication Date 2018-06-12
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2162-4011; 2162-402x ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor Times cited 28 Open Access Not_Open_Access
Notes Approved Most recent IF: NA
Call Number UA @ lucian @ c:irua:155651 Serial 5119
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Author Bal, K.
Title New ways to bridge the gap between microscopic simulations and macroscopic chemistry Type Doctoral thesis
Year 2018 Publication Abbreviated Journal
Volume Issue Pages
Keywords Doctoral thesis; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract
Address
Corporate Author Thesis
Publisher (down) Place of Publication Antwerpen Editor
Language Wos Publication Date
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN ISBN Additional Links UA library record
Impact Factor Times cited Open Access
Notes Approved Most recent IF: NA
Call Number UA @ lucian @ c:irua:154836 Serial 5118
Permanent link to this record
 
 
Author Bekeschus, S.; Lin, A.; Fridman, A.; Wende, K.; Weltmann, K.-D.; Miller, V.
Title A comparison of floating-electrode DBD and kINPen jet : plasma parameters to achieve similar growth reduction in colon cancer cells under standardized conditions Type A1 Journal article
Year 2018 Publication Plasma chemistry and plasma processing Abbreviated Journal Plasma Chem Plasma P
Volume 38 Issue 1 Pages 1-12
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract A comparative study of two plasma sources (floating-electrode dielectric barrier discharge, DBD, Drexel University; atmospheric pressure argon plasma jet, kINPen, INP Greifswald) on cancer cell toxicity was performed. Cell culture protocols, cytotoxicity assays, and procedures for assessment of hydrogen peroxide (H2O2) were standardized between both labs. The inhibitory concentration 50 (IC50) and its corresponding H2O2 deposition was determined for both devices. For the DBD, IC50 and H2O2 generation were largely dependent on the total energy input but not pulsing frequency, treatment time, or total number of cells. DBD cytotoxicity could not be replicated by addition of H2O2 alone and was inhibited by larger amounts of liquid present during the treatment. Jet plasma toxicity depended on peroxide generation as well as total cell number and amount of liquid. Thus, the amount of liquid present during plasma treatment in vitro is key in attenuating short-lived species or other physical effects from plasmas. These in vitro results suggest a role of liquids in or on tissues during plasma treatment in a clinical setting. Additionally, we provide a platform for correlation between different plasma sources for a predefined cellular response.
Address
Corporate Author Thesis
Publisher (down) Place of Publication New York Editor
Language Wos 000419479000001 Publication Date 2017-09-06
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0272-4324 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 2.355 Times cited 12 Open Access OpenAccess
Notes Approved Most recent IF: 2.355
Call Number UA @ lucian @ c:irua:155653 Serial 5084
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Author Hu, L.; Amini, M.N.; Wu, Y.; Jin, Z.; Yuan, J.; Lin, R.; Wu, J.; Dai, Y.; He, H.; Lu, Y.; Lu, J.; Ye, Z.; Han, S.-T.; Ye, J.; Partoens, B.; Zeng, Y.-J.; Ruan, S.
Title Charge transfer doping modulated raman scattering and enhanced stability of black phosphorus quantum dots on a ZnO nanorod Type A1 Journal article
Year 2018 Publication Advanced Optical Materials Abbreviated Journal Adv Opt Mater
Volume 6 Issue 15 Pages 1800440
Keywords A1 Journal article; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract Black phosphorus (BP) has recently triggered an unprecedented interest in the 2D community. However, many of its unique properties are not exploited and the well-known environmental vulnerability is not conquered. Herein, a type-I mixed-dimensional (0D-1D) van der Waals heterojunction is developed, where three-atomic-layer BP quantum dots (QDs) are assembled on a single ZnO nanorod (NR). By adjusting the indium (In) content in ZnO NRs, the degree and even the direction of surface charge transfer doping within the heterojunction can be tuned, which result in selective Raman scattering enhancements between ZnO and BP. The maximal enhancement factor is determined as 4340 for BP QDs with sub-ppm level. Furthermore, an unexpected long-term ambient stability (more than six months) of BP QDs is revealed, which is ascribed to the electron doping from ZnO:In NRs. The first demonstration of selective Raman enhancements between two inorganic semiconductors as well as the improved stability of BP shed light on this emerging 2D material.
Address
Corporate Author Thesis
Publisher (down) Place of Publication Editor
Language Wos 000440815200023 Publication Date 2018-05-18
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2195-1071 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 6.875 Times cited 37 Open Access Not_Open_Access
Notes ; L. Hu and M. N. Amini contributed equally to this work. This work was supported by the National Natural Science Foundation of China under Grant Nos. 51502178, 81571763 and 81622026, the Shenzhen Science and Technology Project under Grant Nos. JCYJ20150324141711644, JCYJ20170412105400428, KQJSCX20170727101208249 and JCYJ20170302153853962. Parts of the computational calculations were carried out using the HPC infrastructure at University of Antwerp (CalcUA), a division of the Flemish Supercomputer Center VSC, supported financially by the FWO-Vlaanderen and the Flemish Government (EWI Department). L. H. acknowledges the PhD Start-up Fund of Natural Science Foundation of Guangdong Province under Grand No. 2017A030310072. J. Y. acknowledges the funding of Shanghai Jiao Tong University (Nos. YG2016MS51 and YG2017MS54). ; Approved Most recent IF: 6.875
Call Number UA @ lucian @ c:irua:153112UA @ admin @ c:irua:153112 Serial 5082
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Author Verlackt, C.
Title The behavior of plasma-generated reactive species in plasma medicine Type Doctoral thesis
Year 2018 Publication Abbreviated Journal
Volume Issue Pages
Keywords Doctoral thesis; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract
Address
Corporate Author Thesis
Publisher (down) Place of Publication Antwerpen Editor
Language Wos Publication Date
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN ISBN Additional Links UA library record
Impact Factor Times cited Open Access
Notes Approved Most recent IF: NA
Call Number UA @ lucian @ c:irua:155115 Serial 5079
Permanent link to this record
 
 
Author Ghorbanfekr Kalashami, H.
Title Graphene-based membranes and nanoconfined water : molecular dynamics simulation study Type Doctoral thesis
Year 2019 Publication Abbreviated Journal
Volume Issue Pages 243 p.
Keywords Doctoral thesis; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract
Address
Corporate Author Thesis
Publisher (down) Place of Publication Editor
Language Wos Publication Date
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN ISBN Additional Links UA library record
Impact Factor Times cited Open Access
Notes Approved Most recent IF: NA
Call Number UA @ admin @ c:irua:160548 Serial 5216
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Author Paunska, T.; Trenchev, G.; Bogaerts, A.; Kolev, S.
Title A 2D model of a gliding arc discharge for CO2conversion Type P1 Proceeding
Year 2019 Publication AIP conference proceedings T2 – 10th Jubilee Conference of the Balkan-Physical-Union (BPU), AUG 26-30, 2018, Sofia, BULGARIA Abbreviated Journal
Volume Issue Pages
Keywords P1 Proceeding; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract The study presents a 2D fluid plasma model of a gliding arc discharge for dissociation of CO2 which allows its subsequent conversion into value-added chemicals. The model is based on the balance equations of charged and neutral particles, the electron energy balance equation, the gas thermal balance equation and the current continuity equation. By choosing the modeling domain to be the plane perpendicular to the arc current, the numerical calculations are significantly simplified. Thus, the model allows us to explore the influence of the gas instabilities (turbulences) on the energy efficiency of CO2 conversion. This paper presents results for plasma parameters at different values of the effective turbulent thermal conductivity leading to enhanced energy transport.
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Corporate Author Thesis
Publisher (down) Place of Publication Editor
Language Wos 000472653800069 Publication Date 2019-02-27
Series Editor Series Title Abbreviated Series Title
Series Volume 2075 Series Issue Edition
ISSN 978-0-7354-1803-5; 978-0-7354-1803-5; 0094-243x ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor Times cited Open Access
Notes Approved Most recent IF: NA
Call Number UA @ admin @ c:irua:161422 Serial 6281
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Author Heyne, M.H.; Marinov, D.; Braithwaite, N.; Goodyear, A.; de Marneffe, J.-F.; Cooke, M.; Radu, I.; Neyts, E.C.; De Gendt, S.
Title A route towards the fabrication of 2D heterostructures using atomic layer etching combined with selective conversion Type A1 Journal article
Year 2019 Publication 2D materials Abbreviated Journal 2D Mater
Volume 6 Issue 3 Pages 035030
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract Heterostructures of low-dimensional semiconducting materials, such as transition metal dichalcogenides (MX2), are promising building blocks for future electronic and optoelectronic devices. The patterning of one MX2 material on top of another one is challenging due to their structural similarity. This prevents an intrinsic etch stop when conventional anisotropic dry etching processes are used. An alternative approach consist in a two-step process, where a sacrificial silicon layer is pre-patterned with a low damage plasma process, stopping on the underlying MoS2 film. The pre-patterned layer is used as sacrificial template for the formation of the top WS2 film. This study describes the optimization of a cyclic Ar/Cl-2 atomic layer etch process applied to etch silicon on top of MoS2, with minimal damage, followed by a selective conversion of the patterned Si into WS2. The impact of the Si atomic layer etch towards the MoS2 is evaluated: in the ion energy range used for this study, MoS2 removal occurs in the over-etch step over 1-2 layers, leading to the appearance of MoOx but without significant lattice distortions to the remaining layers. The combination of Si atomic layer etch, on top of MoS2, and subsequent Si-to-WS2 selective conversion, allows to create a WS2/MoS2 heterostructure, with clear Raman signals and horizontal lattice alignment. These results demonstrate a scalable, transfer free method to achieve horizontally individually patterned heterostacks and open the route towards wafer-level processing of 2D materials.
Address
Corporate Author Thesis
Publisher (down) Place of Publication Editor
Language Wos 000468335500004 Publication Date 2019-04-23
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2053-1583 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 6.937 Times cited Open Access Not_Open_Access
Notes Approved Most recent IF: 6.937
Call Number UA @ admin @ c:irua:160229 Serial 5266
Permanent link to this record
 
 
Author Dabral, A.; Lu, A.K.A.; Chiappe, D.; Houssa, M.; Pourtois, G.
Title A systematic study of various 2D materials in the light of defect formation and oxidation Type A1 Journal article
Year 2019 Publication Physical chemistry, chemical physics Abbreviated Journal Phys Chem Chem Phys
Volume 21 Issue 3 Pages 1089-1099
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract The thermodynamic aspects of various 2D materials are explored using Density Functional Theory (DFT). Various metal chalcogenides (MX2, M = metal, chalcogen X = S, Se, Te) are investigated with respect to their interaction and stability under different ambient conditions met in the integration process of a transistor device. Their interaction with high- dielectrics is also addressed, in order to assess their possible integration in Complementary Metal Oxide Semiconductor (CMOS) field effect transistors. 2D materials show promise for high performance nanoelectronic devices, but the presence of defects (vacancies, grain boundaries,...) can significantly impact their electronic properties. To assess the impact of defects, their enthalpies of formation and their signature levels in the density of states have been studied. We find, consistently with literature reports, that chalcogen vacancies are the most likely source of defects. It is shown that while pristine 2D materials are in general stable whenever set in contact with different ambient atmospheres, the presence of defective sites affects the electronic properties of the 2D materials to varying degrees. We observe that all the 2D materials studied in the present work show strong reactivity towards radical oxygen plasma treatments while reactivity towards other common gas phase chemical such as O-2 and H2O and groups present at the high- surface varies significantly between species. While energy band-gaps, effective masses and contact resistivities are key criteria in selection of 2D materials for scaled CMOS and tunneling based devices, the phase and ambient stabilities might also play a very important role in the development of reliable nanoelectronic applications.
Address
Corporate Author Thesis
Publisher (down) Place of Publication Editor
Language Wos 000456147000009 Publication Date 2018-12-19
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1463-9076; 1463-9084 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 4.123 Times cited 1 Open Access Not_Open_Access
Notes Approved Most recent IF: 4.123
Call Number UA @ admin @ c:irua:156715 Serial 5267
Permanent link to this record
 
 
Author Michielsen, I.; Uytdenhouwen, Y.; Bogaerts, A.; Meynen, V.
Title Altering conversion and product selectivity of dry reforming of methane in a dielectric barrier discharge by changing the dielectric packing material Type A1 Journal article
Year 2019 Publication Catalysts Abbreviated Journal Catalysts
Volume 9 Issue 1 Pages 51
Keywords A1 Journal article; Laboratory of adsorption and catalysis (LADCA); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract We studied the influence of dense, spherical packing materials, with different chemical compositions, on the dry reforming of methane (DRM) in a dielectric barrier discharge (DBD) reactor. Although not catalytically activated, a vast effect on the conversion and product selectivity could already be observed, an influence which is often neglected when catalytically activated plasma packing materials are being studied. The alpha-Al2O3 packing material of 2.0-2.24 mm size yields the highest total conversion (28%), as well as CO2 (23%) and CH4 (33%) conversion and a high product fraction towards CO (similar to 70%) and ethane (similar to 14%), together with an enhanced CO/H-2 ratio of 9 in a 4.5 mm gap DBD at 60 W and 23 kHz. gamma-Al2O3 is only slightly less active in total conversion (22%) but is even more selective in products formed than alpha-Al2O3 BaTiO3 produces substantially more oxygenated products than the other packing materials but is the least selective in product fractions and has a clear negative impact on CO2 conversion upon addition of CH4. Interestingly, when comparing to pure CO2 splitting and when evaluating differences in products formed, significantly different trends are obtained for the packing materials, indicating a complex impact of the presence of CH4 and the specific nature of the packing materials on the DRM process.
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Corporate Author Thesis
Publisher (down) Place of Publication Editor
Language Wos 000459732000051 Publication Date 2019-01-10
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2073-4344 ISBN Additional Links UA library record; WoS full record; WoS citing articles; WoS full record; WoS citing articles
Impact Factor 3.082 Times cited 4 Open Access OpenAccess
Notes Approved Most recent IF: 3.082
Call Number UA @ admin @ c:irua:158666 Serial 5268
Permanent link to this record
 
 
Author Trenchev, G.; Nikiforov, A.; Wang, W.; Kolev, S.; Bogaerts, A.
Title Atmospheric pressure glow discharge for CO2 conversion : model-based exploration of the optimum reactor configuration Type A1 Journal article
Year 2019 Publication Chemical engineering journal Abbreviated Journal Chem Eng J
Volume 362 Issue 362 Pages 830-841
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract We investigate the performance of an atmospheric pressure glow discharge (APGD) reactor for CO2 conversion in three different configurations, through experiments and simulations. The first (basic) configuration utilizes the well-known pin-to-plate design, which offers a limited conversion. The second configuration improves the reactor performance by employing a vortex-flow generator. The third, “confined” configuration is a complete redesign of the reactor, which encloses the discharge in a limited volume, significantly surpassing the conversion rate of the other two designs. The plasma properties are investigated using an advanced plasma model.
Address
Corporate Author Thesis
Publisher (down) Place of Publication Editor
Language Wos 000457863500084 Publication Date 2019-01-18
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1385-8947; 1873-3212 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 6.216 Times cited 4 Open Access Not_Open_Access: Available from 15.10.2019
Notes Approved Most recent IF: 6.216
Call Number UA @ admin @ c:irua:157459 Serial 5269
Permanent link to this record
 
 
Author Wang, L.; Wen, D.-Q.; Zhang, Q.-Z.; Song, Y.-H.; Zhang, Y.-R.; Wang, Y.-N.
Title Disruption of self-organized striated structure induced by secondary electron emission in capacitive oxygen discharges Type A1 Journal article
Year 2019 Publication Plasma sources science and technology Abbreviated Journal Plasma Sources Sci T
Volume 28 Issue 5 Pages 055007
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract Self-organized striated structure has been observed experimentally and numerically in CF4 plasmas in radio-frequency capacitively coupled plasmas recently (Liu et al 2016 Phys. Rev. Lett. 116 255002). In this work, the striated structure is investigated in a capacitively coupled oxygen discharge with the introduction of the effect from the secondary electron emission, based on a particle-in-cell/Monte Carlo collision model. As we know, the transport of positive and negative ions plays a key role in the formation of striations in electronegative gases, for which, the electronegativity needs to be large enough. As the secondary electron emission increases, electrons in the sheaths gradually contribute more ionization to the discharge. Meanwhile, the increase of the electron density, especially in the plasma bulk, leads to an increased electrical conductivity and a reduced bulk electric field, which would shield the ions' mobility. These changes result in enlarged striation gaps. And then, with more emitted electrons, obvious disruption of the striations is observed accompanied with a transition of electron heating mode. Due to the weakened field, the impact ionization in the plasma bulk is attenuated, compared with the enhanced ionization caused by secondary electrons. This would lead to the electron heating mode transition from striated (STR) mode to gamma-mode. Besides, our investigation further reveals that gamma-mode is more likely to dominate the discharge under high gas pressures or driving voltages.
Address
Corporate Author Thesis
Publisher (down) Place of Publication Editor
Language Wos 000467827800001 Publication Date 2019-04-09
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0963-0252 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.302 Times cited 2 Open Access Not_Open_Access: Available from 13.05.2020
Notes Approved Most recent IF: 3.302
Call Number UA @ admin @ c:irua:160365 Serial 5270
Permanent link to this record
 
 
Author Jia, W.-Z.; Zhang, Q.-Z.; Wang, X.-F.; Song, Y.-H.; Zhang, Y.-Y.; Wang, Y.-N.
Title Effect of dust particle size on the plasma characteristics in a radio frequency capacitively coupled silane plasma Type A1 Journal article
Year 2019 Publication Journal of physics: D: applied physics Abbreviated Journal J Phys D Appl Phys
Volume 52 Issue 1 Pages 015206
Keywords A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract Compared with dust-free plasmas, the existence of dust particles in plasmas may greatly influence the plasma properties. such as the plasma density, electron temperature, sheath properties, electron energy distribution function (EEDF) as well as the heating mechanism. In this work, a 1D hybrid fluid/MC model has been developed to investigate the interaction between dust and plasma in a low-pressure silane discharge sustained in a radio frequency capacitively coupled plasma, in which we assume spherical dust particles with a given radius are generated by taking the sum of the production rate of Si2H4- and Si2H5- as the nucleation rate. From our simulation, the plasma may experience definite perturbation by dust particles with a certain radius (more than 50nm) with an increase in electron temperature first, which further induces a rapid rise in the positive and negative ion densities. Then, the densities begin to decline due to the gradual lack of sufficient seed electrons. In addition, as the dust radius increases, the high energy tails of the EEDFs will be enhanced for discharge maintenance, accompanied by a decline in the population of low-energy electrons in comparison with those of pristine plasma. Furthermore, an obvious bulk heating is observed apart from the a-mode and local field reversal heating. This may contribute to the enhanced bulk electric field (also called the drift field) as a result of electron depletion via the dust. In addition, large-sized dust particles that accumulate near the sheaths tend to form two stable density peaks with their positions largely influenced by the time-averaged sheath thickness. A detailed study of the effects of the external parameters, including pressure, voltage and frequency, on the spatial distribution of dust particles is also conducted.
Address
Corporate Author Thesis
Publisher (down) Place of Publication Editor
Language Wos 000448423800002 Publication Date 2018-10-02
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0022-3727 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 2.588 Times cited Open Access OpenAccess
Notes Approved Most recent IF: 2.588
Call Number UA @ admin @ c:irua:155361 Serial 5271
Permanent link to this record