| |
Records |
|
Author |
Ignatova, V.A.; Möller, W.; Conard, T.; Vandervorst, W.; Gijbels, R. |
| |
Title |
Interpretation of TOF-SIMS depth profiles from ultrashallow high-k dielectric stacks assisted by hybrid collisional computer simulation |
Type |
A1 Journal article |
| |
Year |
2005 |
Publication |
Applied physics A : materials science & processing |
Abbreviated Journal |
Appl Phys A-Mater |
| |
Volume |
81 |
Issue |
1 |
Pages |
71-77 |
| |
Keywords  |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
| |
Abstract |
|
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Address |
|
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Corporate Author |
|
Thesis |
|
| |
Publisher |
|
Place of Publication |
Heidelberg |
Editor |
|
| |
Language |
|
Wos |
000228794000013 |
Publication Date |
2005-04-11 |
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
| |
ISSN |
0947-8396;1432-0630; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| |
Impact Factor |
1.455 |
Times cited |
4 |
Open Access |
|
| |
Notes |
|
Approved |
Most recent IF: 1.455; 2005 IF: 1.990 |
| |
Call Number |
UA @ lucian @ c:irua:60085 |
Serial |
1711 |
| Permanent link to this record |
| |
|
| |
|
Author |
Nishio, K.; Lu, A.K.A.; Pourtois, G. |
| |
Title |
Low-strain Si/O superlattices with tunable electronic properties : ab initio calculations |
Type |
A1 Journal article |
| |
Year |
2015 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
| |
Volume |
91 |
Issue |
91 |
Pages |
165303 |
| |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
| |
Abstract |
We propose that low-strain Si/O superlattices can be constructed by connecting reconstructed Si{001} surfaces by Si-O-Si bridges. Ab initio calculations show that our models are energetically more favorable than all the models proposed so far. The part of our Si/O superlattice model is experimentally accessible just by oxidizing a Si( 001) substrate. To complete our Si/O superlattice model, we propose a three-step method. We also explore the potential of our Si/O superlattice models for new materials used in future Si electronics. We find that the location of the channel where the carriers travel can be controlled between the interfaces and the Si layers by the insertion of O atoms into the Si-Si dimers. By revealing the origins of the interface electron and hole states, we find that similar interface states should be easily achieved for Si slabs and Si substrates. Interestingly, the interface electrons and holes have small effective masses in the direction parallel to the channel and large effective masses in the direction normal to the channel, which makes the Si/O superlattices attractive to be used for channel materials. We also find that the valley splitting of Si is enhanced by the formation of the Si/O/Si interfaces, which is ideal for developing Si-based qubits. Our findings open new perspectives to design and control the electronic properties of Si. |
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Address |
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| |
Corporate Author |
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Thesis |
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| |
Publisher |
|
Place of Publication |
|
Editor |
|
| |
Language |
|
Wos |
000352986700002 |
Publication Date |
2015-04-16 |
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
| |
ISSN |
1098-0121;1550-235X; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| |
Impact Factor |
3.836 |
Times cited |
6 |
Open Access |
|
| |
Notes |
|
Approved |
Most recent IF: 3.836; 2015 IF: 3.736 |
| |
Call Number |
c:irua:125998 |
Serial |
1852 |
| Permanent link to this record |
| |
|
| |
|
Author |
Delabie, A.; Sioncke, S.; Rip, J.; van Elshocht, S.; Caymax, M.; Pourtois, G.; Pierloot, K. |
| |
Title |
Mechanisms for the trimethylaluminum reaction in aluminum oxide atomic layer deposition on sulfur passivated germanium |
Type |
A1 Journal article |
| |
Year |
2011 |
Publication |
The journal of physical chemistry: C : nanomaterials and interfaces |
Abbreviated Journal |
J Phys Chem C |
| |
Volume |
115 |
Issue |
35 |
Pages |
17523-17532 |
| |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
| |
Abstract |
Germanium combined with high-κ dielectrics is investigated for the next generations of CMOS devices. Therefore, we study reaction mechanisms for Al2O3 atomic layer deposition on sulfur passivated Ge using calculations based on density functional theory and total reflection X-ray fluorescence (TXRF). TXRF indicates 6 S/nm2 and 4 Al/nm2 after the first TMA/H2O reaction cycle, and growth inhibition from the second reaction cycle on. Calculations are performed on molecular clusters representing −GeSH surface sites. The calculations confirm that the TMA reaction does not affect the S content. On fully SH-terminated Ge, TMA favorably reacts with up to three −GeSH sites, resulting in a near tetrahedral Al coordination. Electron deficient structures with a GeS site shared between two Al atoms are proposed. The impact of the cluster size on the structures and reaction energetics is systematically investigated. |
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Address |
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Corporate Author |
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Thesis |
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| |
Publisher |
|
Place of Publication |
Washington, D.C. |
Editor |
|
| |
Language |
|
Wos |
000294386000037 |
Publication Date |
2011-08-01 |
| |
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 |
9 |
Open Access |
|
| |
Notes |
|
Approved |
Most recent IF: 4.536; 2011 IF: 4.805 |
| |
Call Number |
UA @ lucian @ c:irua:91714 |
Serial |
1980 |
| Permanent link to this record |
| |
|
| |
|
Author |
Neyts, E.; Bogaerts, A.; Gijbels, R.; Benedikt, J.; van de Sanden, M.C.M. |
| |
Title |
Molecular dynamics simulation of the impact behaviour of various hydrocarbon species on DLC |
Type |
A1 Journal article |
| |
Year |
2005 |
Publication |
Nuclear instruments and methods in physics research: B: beam interactions with materials and atoms |
Abbreviated Journal |
Nucl Instrum Meth B |
| |
Volume |
228 |
Issue |
|
Pages |
315-318 |
| |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
| |
Abstract |
|
| |
Address |
|
| |
Corporate Author |
|
Thesis |
|
| |
Publisher |
|
Place of Publication |
Amsterdam |
Editor |
|
| |
Language |
|
Wos |
000226669800052 |
Publication Date |
2004-12-06 |
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
| |
ISSN |
0168-583X; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| |
Impact Factor |
1.109 |
Times cited |
19 |
Open Access |
|
| |
Notes |
|
Approved |
Most recent IF: 1.109; 2005 IF: 1.181 |
| |
Call Number |
UA @ lucian @ c:irua:49873 |
Serial |
2172 |
| Permanent link to this record |
| |
|
| |
|
Author |
Neyts, E.; Bogaerts, A.; Gijbels, R.; Benedikt, J.; van den Sanden, M.C.M. |
| |
Title |
Molecular dynamics simulations for the growth of diamond-like carbon films from low kinetic energy species |
Type |
A1 Journal article |
| |
Year |
2004 |
Publication |
Diamond and related materials |
Abbreviated Journal |
Diam Relat Mater |
| |
Volume |
13 |
Issue |
|
Pages |
1873-1881 |
| |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
| |
Abstract |
|
| |
Address |
|
| |
Corporate Author |
|
Thesis |
|
| |
Publisher |
|
Place of Publication |
Amsterdam |
Editor |
|
| |
Language |
|
Wos |
000223883400021 |
Publication Date |
2004-07-30 |
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
| |
ISSN |
0925-9635; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| |
Impact Factor |
2.561 |
Times cited |
53 |
Open Access |
|
| |
Notes |
|
Approved |
Most recent IF: 2.561; 2004 IF: 1.670 |
| |
Call Number |
UA @ lucian @ c:irua:48276 |
Serial |
2173 |
| Permanent link to this record |
| |
|
| |
|
Author |
van Ham, R.; Adriaens, A.; van Vaeck, L.; Gijbels, R.; Adams, F. |
| |
Title |
Molecular information in static SIMS for the speciation of inorganic compounds |
Type |
A1 Journal article |
| |
Year |
2000 |
Publication |
Nuclear instruments and methods in physics research: B: beam interactions with materials and atoms |
Abbreviated Journal |
Nucl Instrum Meth B |
| |
Volume |
161/163 |
Issue |
|
Pages |
245-249 |
| |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
| |
Abstract |
|
| |
Address |
|
| |
Corporate Author |
|
Thesis |
|
| |
Publisher |
|
Place of Publication |
Amsterdam |
Editor |
|
| |
Language |
|
Wos |
000086204100043 |
Publication Date |
2003-04-05 |
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
| |
ISSN |
0168-583X; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| |
Impact Factor |
1.109 |
Times cited |
19 |
Open Access |
|
| |
Notes |
|
Approved |
Most recent IF: 1.109; 2000 IF: 0.955 |
| |
Call Number |
UA @ lucian @ c:irua:27853 |
Serial |
2178 |
| Permanent link to this record |
| |
|
| |
|
Author |
Liu, Y.H.; Neyts, E.; Bogaerts, A. |
| |
Title |
Monte Carlo method for simulations of adsorbed atom diffusion on a surface |
Type |
A1 Journal article |
| |
Year |
2006 |
Publication |
Diamond and related materials |
Abbreviated Journal |
Diam Relat Mater |
| |
Volume |
15 |
Issue |
10 |
Pages |
1629-1635 |
| |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
| |
Abstract |
|
| |
Address |
|
| |
Corporate Author |
|
Thesis |
|
| |
Publisher |
|
Place of Publication |
Amsterdam |
Editor |
|
| |
Language |
|
Wos |
000241224000021 |
Publication Date |
2006-03-01 |
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
| |
ISSN |
0925-9635; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| |
Impact Factor |
2.561 |
Times cited |
5 |
Open Access |
|
| |
Notes |
|
Approved |
Most recent IF: 2.561; 2006 IF: 1.935 |
| |
Call Number |
UA @ lucian @ c:irua:59633 |
Serial |
2196 |
| Permanent link to this record |
| |
|
| |
|
Author |
Neyts, E.C.; Bogaerts, A. |
| |
Title |
Numerical study of the size-dependent melting mechanisms of nickel nanoclusters |
Type |
A1 Journal article |
| |
Year |
2009 |
Publication |
The journal of physical chemistry: C : nanomaterials and interfaces |
Abbreviated Journal |
J Phys Chem C |
| |
Volume |
113 |
Issue |
7 |
Pages |
2771-2776 |
| |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
| |
Abstract |
Molecular dynamics simulations were used to investigate the size-dependent melting mechanism of nickel nanoclusters of various sizes. The melting process was monitored by the caloric curve, the overall cluster Lindemann index, and the atomic Lindemann index. Size-dependent melting temperatures were determined, and the correct linear dependence on inverse diameter was recovered. We found that the melting mechanism gradually changes from dynamic coexistence melting to surface melting with increasing cluster size. These findings are of importance in better understanding carbon nanotube growth by catalytic chemical vapor deposition as the phase state of the catalyst nanoparticle codetermines the growth mechanism. |
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Address |
|
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Corporate Author |
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Thesis |
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Publisher |
|
Place of Publication |
Washington, D.C. |
Editor |
|
| |
Language |
|
Wos |
|
Publication Date |
0000-00-00 |
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
| |
ISSN |
1932-7447 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| |
Impact Factor |
4.536 |
Times cited |
|
Open Access |
|
| |
Notes |
|
Approved |
Most recent IF: 4.536; 2009 IF: 4.224 |
| |
Call Number |
UA @ lucian @ c:irua:76495 |
Serial |
2410 |
| Permanent link to this record |
| |
|
| |
|
Author |
Scarrozza, M.; Pourtois, G.; Houssa, M.; Heyns, M.; Stesmans, A. |
| |
Title |
Oxidation of the GaAs(001) surface : insights from first-principles calculations |
Type |
A1 Journal article |
| |
Year |
2012 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
| |
Volume |
85 |
Issue |
19 |
Pages |
195307-195307,8 |
| |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
| |
Abstract |
We performed a detailed investigation of the oxidation of the technologically relevant GaAs(001)-beta 2(2x4) surface via density functional calculations. The purpose is to gain insights on the atomistic mechanisms and local bondings that underlie the degradation of the surface properties once exposed to oxygen. The study comprises the adsorption of single O atoms, through the sampling of several adsorption sites, and the subsequent formation of the O adsorbate at increasing coverage by taking into account multiple-atom adsorption. Based on the evaluation of the energetics and the structural properties of the atomistic models generated, the results here reported delineate a consistent picture of the initial stage of the surface oxidation: (i) at low coverage, in the limit of single O insertions, oxygen is incorporated on the surface forming a twofold-bridging Ga-O-As bond; (ii) at increasing coverage, as multiple O atoms are involved, this is accompanied by the formation of a threefold-coordinated bond (with two Ga and one As atoms); (iii) the latter has important implications regarding the electronic properties of the adsorbate since this O bonding may result in the formation of As dangling bonds. Moreover, a clear trend of increased energy gain for the incorporation of neighboring O atoms compared to single O insertions indicates that the formation of oxide clusters is favored over a regime of uniform oxidation. Our findings provide a detailed description of the O bonding and stress the importance of modeling the adsorption of multiple O atoms for an accurate description of the surface oxidation. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
|
Place of Publication |
|
Editor |
|
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Language |
|
Wos |
000303755700006 |
Publication Date |
2012-05-08 |
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
| |
ISSN |
1098-0121;1550-235X; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| |
Impact Factor |
3.836 |
Times cited |
15 |
Open Access |
|
| |
Notes |
|
Approved |
Most recent IF: 3.836; 2012 IF: 3.767 |
| |
Call Number |
UA @ lucian @ c:irua:99122 |
Serial |
2538 |
| Permanent link to this record |
| |
|
| |
|
Author |
Neyts, E.; Tacq, M.; Bogaerts, A. |
| |
Title |
Reaction mechanisms of low-kinetic energy hydrocarbon radicals on typical hydrogenated amorphous carbon (a-C:H) sites: a molecular dynamics study |
Type |
A1 Journal article |
| |
Year |
2006 |
Publication |
Diamond and related materials |
Abbreviated Journal |
Diam Relat Mater |
| |
Volume |
15 |
Issue |
10 |
Pages |
1663-1676 |
| |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
| |
Abstract |
|
| |
Address |
|
| |
Corporate Author |
|
Thesis |
|
| |
Publisher |
|
Place of Publication |
Amsterdam |
Editor |
|
| |
Language |
|
Wos |
000241224000026 |
Publication Date |
2006-03-08 |
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
| |
ISSN |
0925-9635; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| |
Impact Factor |
2.561 |
Times cited |
18 |
Open Access |
|
| |
Notes |
|
Approved |
Most recent IF: 2.561; 2006 IF: 1.935 |
| |
Call Number |
UA @ lucian @ c:irua:59634 |
Serial |
2819 |
| Permanent link to this record |
| |
|
| |
|
Author |
Khalilov, U.; Pourtois, G.; van Duin, A.C.T.; Neyts, E.C. |
| |
Title |
Self-limiting oxidation in small-diameter Si nanowires |
Type |
A1 Journal article |
| |
Year |
2012 |
Publication |
Chemistry of materials |
Abbreviated Journal |
Chem Mater |
| |
Volume |
24 |
Issue |
11 |
Pages |
2141-2147 |
| |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
| |
Abstract |
Recently, core shell silicon nanowires (Si-NWs) have been envisaged to be used for field-effect transistors and photovoltaic applications. In spite of the constant downsizing of such devices, the formation of ultrasmall diameter core shell Si-NWs currently remains entirely unexplored. We report here on the modeling of the formation of such core shell Si-NWs using a dry thermal oxidation of 2 nm diameter (100) Si nanowires at 300 and 1273 K, by means of reactive molecular dynamics simulations using the ReaxFF potential. Two different oxidation mechanisms are discussed, namely a self-limiting process that occurs at low temperature (300 K), resulting in a Si core I ultrathin SiO2 silica shell nanowire, and a complete oxidation process that takes place at a higher temperature (1273 K), resulting in the formation of an ultrathin SiO2 silica nanowire. The oxidation kinetics of both cases and the resulting structures are analyzed in detail. Our results demonstrate that precise control over the Si-core radius of such NWs and the SiOx (x <= 2.0) oxide shell is possible by controlling the growth temperature used during the oxidation process. |
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Address |
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Corporate Author |
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Thesis |
|
| |
Publisher |
|
Place of Publication |
Washington, D.C. |
Editor |
|
| |
Language |
|
Wos |
000305092600021 |
Publication Date |
2012-05-18 |
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
| |
ISSN |
0897-4756;1520-5002; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| |
Impact Factor |
9.466 |
Times cited |
45 |
Open Access |
|
| |
Notes |
|
Approved |
Most recent IF: 9.466; 2012 IF: 8.238 |
| |
Call Number |
UA @ lucian @ c:irua:99079 |
Serial |
2976 |
| Permanent link to this record |
| |
|
| |
|
Author |
Nourbakhsh, A.; Cantoro, M.; Klekachev, A.V.; Pourtois, G.; Vosch, T.; Hofkens, J.; van der Veen, M.H.; Heyns, M.M.; de Gendt, S.; Sels, B.F. |
| |
Title |
Single layer vs bilayer graphene : a comparative study of the effects of oxygen plasma treatment on their electronic and optical properties |
Type |
A1 Journal article |
| |
Year |
2011 |
Publication |
The journal of physical chemistry: C : nanomaterials and interfaces |
Abbreviated Journal |
J Phys Chem C |
| |
Volume |
115 |
Issue |
33 |
Pages |
16619-16624 |
| |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
| |
Abstract |
This contribution presents the effects of a mild O2 plasma treatment on the structural, optical, and electrical properties of single-layer (SLG) and bilayer graphene (BLG). Unexpectedly, we observe only photoluminescence in the SLG parts of a graphene flake composed of regions of various thickness upon O2 plasma treatment, whereas the BLG and few-layer graphene (FLG) parts remain optically unchanged. Confirmed with X-ray photoelectron spectroscopy (XPS) that O2 plasma induces epoxide and hydroxyl-like groups in graphene, density functional theory (DFT) calculations are carried out on representative epoxidized and hydroxylated SLG and BLG models to predict density of states (DOS) and band structures. Sufficiently oxidized SLG shows a bandgap and thus loss of semimetallic behavior, while oxidized BLG maintains its semimetallic behavior even at high oxygen density in agreement with the results of the photoluminescence spectroscopy (PL) experiments. DFT calculations confirm that the Fermi velocity in epoxidized BLG is remarkably comparable with that of pristine SLG, pointing to a similarity of electronic band structure. The similarity is also experimentally demonstrated by the electrical characterization of a plasma-treated BLG-FET. As expected from the electronegative oxygen adatoms in the graphene, epoxidized BLG presents conductive features typical of hole doping. Moreover, the electrical characteristics suggest band structures closely related to that of epoxidized graphene while deviating from that of hydroxylated graphene. Finally, upon O2 plasma treatment of BLG, the four-component 2D peak around 2700 cm1 in the Raman spectrum evolves into a single Lorentzian line, very like the 2D peak of pristine SLG. Summarizing, the data in this contribution recommend that a controlled O2 plasma treatment, which is compatible with CMOS process flow in contrast to wet chemical oxidation methods, provides an efficient and valuable technique to exploit the transport properties of the bottom layer of BLG. |
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Address |
|
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Corporate Author |
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Thesis |
|
| |
Publisher |
|
Place of Publication |
Washington, D.C. |
Editor |
|
| |
Language |
|
Wos |
000294077000047 |
Publication Date |
2011-06-24 |
| |
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 |
46 |
Open Access |
|
| |
Notes |
|
Approved |
Most recent IF: 4.536; 2011 IF: 4.805 |
| |
Call Number |
UA @ lucian @ c:irua:91715 |
Serial |
3024 |
| Permanent link to this record |
| |
|
| |
|
Author |
Oleshko, V.P.; van Daele, A.; Gijbels, R.H.; Jacob, W.A. |
| |
Title |
Structural and analytical characterization of Ag(Br,I) nanocrystals by cryo-AEM techniques |
Type |
A1 Journal article |
| |
Year |
1998 |
Publication |
Journal of nanostructured materials |
Abbreviated Journal |
Nanostruct Mater |
| |
Volume |
10 |
Issue |
8 |
Pages |
1225-1246 |
| |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
| |
Abstract |
|
| |
Address |
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| |
Corporate Author |
|
Thesis |
|
| |
Publisher |
|
Place of Publication |
|
Editor |
|
| |
Language |
|
Wos |
000079226900001 |
Publication Date |
2002-07-25 |
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
| |
ISSN |
0965-9773; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| |
Impact Factor |
|
Times cited |
5 |
Open Access |
|
| |
Notes |
|
Approved |
Most recent IF: NA |
| |
Call Number |
UA @ lucian @ c:irua:24909 |
Serial |
3190 |
| Permanent link to this record |
| |
|
| |
|
Author |
Mees, M.J.; Pourtois, G.; Neyts, E.C.; Thijsse, B.J.; Stesmans, A. |
| |
Title |
Uniform-acceptance force-bias Monte Carlo method with time scale to study solid-state diffusion |
Type |
A1 Journal article |
| |
Year |
2012 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
| |
Volume |
85 |
Issue |
13 |
Pages |
134301-134301,9 |
| |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
| |
Abstract |
Monte Carlo (MC) methods have a long-standing history as partners of molecular dynamics (MD) to simulate the evolution of materials at the atomic scale. Among these techniques, the uniform-acceptance force-bias Monte Carlo (UFMC) method [ G. Dereli Mol. Simul. 8 351 (1992)] has recently attracted attention [ M. Timonova et al. Phys. Rev. B 81 144107 (2010)] thanks to its apparent capacity of being able to simulate physical processes in a reduced number of iterations compared to classical MD methods. The origin of this efficiency remains, however, unclear. In this work we derive a UFMC method starting from basic thermodynamic principles, which leads to an intuitive and unambiguous formalism. The approach includes a statistically relevant time step per Monte Carlo iteration, showing a significant speed-up compared to MD simulations. This time-stamped force-bias Monte Carlo (tfMC) formalism is tested on both simple one-dimensional and three-dimensional systems. Both test-cases give excellent results in agreement with analytical solutions and literature reports. The inclusion of a time scale, the simplicity of the method, and the enhancement of the time step compared to classical MD methods make this method very appealing for studying the dynamics of many-particle systems. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
|
Editor |
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Language |
|
Wos |
000302290500001 |
Publication Date |
2012-04-03 |
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Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
| |
ISSN |
1098-0121;1550-235X; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| |
Impact Factor |
3.836 |
Times cited |
31 |
Open Access |
|
| |
Notes |
|
Approved |
Most recent IF: 3.836; 2012 IF: 3.767 |
| |
Call Number |
UA @ lucian @ c:irua:97160 |
Serial |
3809 |
| Permanent link to this record |
| |
|
| |
|
Author |
Heyne, M.H.; Chiappe, D.; Meersschaut, J.; Nuytten, T.; Conard, T.; Bender, H.; Huyghebaert, C.; Radu, I.P.; Caymax, M.; de Marneffe, J.F.; Neyts, E.C.; De Gendt, S.; |
| |
Title |
Multilayer MoS2 growth by metal and metal oxide sulfurization |
Type |
A1 Journal article |
| |
Year |
2016 |
Publication |
Journal of materials chemistry C : materials for optical and electronic devices |
Abbreviated Journal |
J Mater Chem C |
| |
Volume |
4 |
Issue |
4 |
Pages |
1295-1304 |
| |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
| |
Abstract |
We investigated the deposition of MoS2 multilayers on large area substrates. The pre-deposition of metal or metal oxide with subsequent sulfurization is a promising technique to achieve layered films. We distinguish a different reaction behavior in metal oxide and metallic films and investigate the effect of the temperature, the H2S/H-2 gas mixture composition, and the role of the underlying substrate on the material quality. The results of the experiments suggest a MoS2 growth mechanism consisting of two subsequent process steps. At first, the reaction of the sulfur precursor with the metal or metal oxide occurs, requiring higher temperatures in the case of metallic film compared to metal oxide. At this stage, the basal planes assemble towards the diffusion direction of the reaction educts and products. After the sulfurization reaction, the material recrystallizes and the basal planes rearrange parallel to the substrate to minimize the surface energy. Therefore, substrates with low roughness show basal plane assembly parallel to the substrate. These results indicate that the substrate character has a significant impact on the assembly of low dimensional MoS2 films. |
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Address |
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Corporate Author |
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Thesis |
|
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Publisher |
|
Place of Publication |
|
Editor |
|
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Language |
|
Wos |
000370723300020 |
Publication Date |
2016-01-05 |
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
| |
ISSN |
2050-7526; 2050-7534 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| |
Impact Factor |
5.256 |
Times cited |
|
Open Access |
|
| |
Notes |
|
Approved |
Most recent IF: 5.256 |
| |
Call Number |
UA @ lucian @ c:irua:132327 |
Serial |
4211 |
| Permanent link to this record |
| |
|
| |
|
Author |
Zhang, Y.-R.; Neyts, E.C.; Bogaerts, A. |
| |
Title |
Influence of the Material Dielectric Constant on Plasma Generation inside Catalyst Pores |
Type |
A1 Journal article |
| |
Year |
2016 |
Publication |
The journal of physical chemistry: C : nanomaterials and interfaces |
Abbreviated Journal |
J Phys Chem C |
| |
Volume |
120 |
Issue |
120 |
Pages |
25923-25934 |
| |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
| |
Abstract |
Plasma catalysis is gaining increasing interest for various environmental applications, but the crucial question is whether plasma can be created inside catalyst pores and under which conditions. In practice, various catalytic support materials are used, with various dielectric constants. We investigate here the influence of the dielectric constant on the plasma properties inside catalyst pores and in the sheath in front of the pores, for various pore sizes. The calculations are performed by a two-dimensional fluid model for an atmospheric pressure dielectric barrier discharge in helium. The electron impact ionization rate, electron temperature, electron and ion density, as well as the potential distribution and surface charge density, are analyzed for a better understanding of the discharge behavior inside catalyst pores. The results indicate that, in a 100 μm pore, the electron impact ionization in the pore, which is characteristic for the plasma generation inside the pore, is greatly enhanced for dielectric constants below 300. Smaller pore sizes only yield enhanced ionization for smaller dielectric constants, i.e., up to εr = 200, 150, and 50 for pore sizes of 50, 30, and 10 μm. Thus, the most common catalyst supports, i.e., Al2O3 and SiO2, which have dielectric constants around εr = 8−11 and 4.2, respectively, should allow more easily that microdischarges can be formed inside catalyst pores, even for smaller pore sizes. On the other hand, ferroelectric materials with dielectric constants above 300 never seem to yield plasma enhancement inside catalyst pores, not even for 100 μm pore sizes. Furthermore, it is clear that the dielectric constant of the material has a large effect on the extent of plasma enhancement inside the catalyst pores, especially in the range between εr = 4 and εr = 200. The obtained results are explained in detail based on the surface charge density at the pore walls,
and the potential distribution and electron temperature inside and above the pores. The results obtained with this model are
important for plasma catalysis, as the production plasma species in catalyst pores might affect the catalyst properties, and thus
improve the applications of plasma catalysis. |
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Address |
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Corporate Author |
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Thesis |
|
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Publisher |
|
Place of Publication |
|
Editor |
|
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Language |
|
Wos |
000388429100029 |
Publication Date |
2016-11-17 |
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Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
| |
ISSN |
1932-7447 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| |
Impact Factor |
4.536 |
Times cited |
34 |
Open Access |
|
| |
Notes |
This work was supported by the Fund for Scientific Research Flanders (FWO) (Grant G.0217.14N), the National Natural Science Foundation of China (Grant 11405019), and the China Postdoctoral Science Foundation (Grant 2015T80244). This work was carried out in part using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen, a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI), and the University of Antwerp. |
Approved |
Most recent IF: 4.536 |
| |
Call Number |
PLASMANT @ plasmant @ c:irua:138602 |
Serial |
4319 |
| Permanent link to this record |
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|
| |
|
Author |
Tit, N.; Al Ezzi, M.M.; Abdullah, H.M.; Yusupov, M.; Kouser, S.; Bahlouli, H.; Yamani, Z.H. |
| |
Title |
Detection of CO2 using CNT-based sensors: Role of Fe catalyst on sensitivity and selectivity |
Type |
A1 Journal article |
| |
Year |
2017 |
Publication |
Materials chemistry and physics |
Abbreviated Journal |
Mater Chem Phys |
| |
Volume |
186 |
Issue |
186 |
Pages |
353-364 |
| |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
| |
Abstract |
The adsorption of CO2 on surfaces of graphene and carbon nanotubes (CNTs), decorated with Fe atoms, are investigated using the self-consistent-charge density-functional tight-binding (SCC-DFTB) method, neglecting the heat effects. Fe ad-atoms are more stable when they are dispersed on hollow sites. They introduce a large density of states at the Fermi level (N-F); where keeping such density low would help in gas sensing. Furthermore, the Fe ad-atom can weaken the C=O double bonds of the chemisorbed CO2 molecule, paving the way for oxygen atoms to drain more charges from Fe. Consequently, chemisorption of CO2 molecules reduces both N-F and the conductance while it enhances the sensitivity with the increasing gas dose. Conducting armchair CNTs (ac-CNTs) have higher sensitivity than graphene and semiconducting zigzag CNTs (zz-CNT5). Comparative study of sensitivity of ac-CNT-Fe composite towards various gases (e.g., O-2, N-2, H-2, H2O, CO and CO2) has shown high sensitivity and selectivity towards CO, CO2 and H2O gases. (C) 2016 Elsevier B.V. All rights reserved. |
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Address |
|
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Corporate Author |
|
Thesis |
|
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Publisher |
|
Place of Publication |
Lausanne |
Editor |
|
| |
Language |
|
Wos |
000390621200044 |
Publication Date |
2016-11-04 |
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Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
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Series Volume |
|
Series Issue |
|
Edition |
|
| |
ISSN |
0254-0584 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| |
Impact Factor |
2.084 |
Times cited |
17 |
Open Access |
Not_Open_Access |
| |
Notes |
|
Approved |
Most recent IF: 2.084 |
| |
Call Number |
UA @ lucian @ c:irua:140333 |
Serial |
4465 |
| Permanent link to this record |
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|
| |
|
Author |
Dzhurakhalov, A.A.; Atanasov, I.; Hou, M. |
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Title |
Calculation of binary and ternary metallic immiscible clusters with icosahedral structures |
Type |
A1 Journal article |
| |
Year |
2008 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
| |
Volume |
|
Issue |
|
Pages |
115415 |
| |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
| |
Abstract |
Recently, core-shell Ag-Co, Ag-Cu, and “onionlike” Cu-Co equilibrium configurations were predicted in the case of isolated face centered cubic (fcc) bimetallic clusters, and three shell onionlike configurations were predicted in the case of ternary metallic clusters with spherical and truncated octahedral morphologies. In the present paper, immiscible binary CuCo and ternary AgCuCo clusters with icosahedral structures are studied as functions of their size and composition. Clusters studied are formed by 13, 55, 147, 309, and 561 atoms corresponding to the five smallest possible closed shell icosahedral structures. An embedded atom model potential is used to describe their cohesion. Equilibrium configurations are investigated by means of Metropolis Monte Carlo free energy minimization in the (NPT) canonical ensemble. Most simulations are achieved at 10 and 300 K. The effect of temperature on segregation ordering is systematically investigated. Selected cases are used to identify the effect of size and composition on melting. In contrast with fcc clusters, homogeneous onionlike configurations of binary clusters are not predicted. When it is allowed by the composition, a complete outer shell is formed by Cu in binary Cu-Co clusters and by Ag in ternary Ag-Cu-Co clusters. Depending on temperature, Co may precipitate into decahedral groups under the Cu vertices of the icosahedra in binary clusters, while the Co-Cu configuration in ternary clusters drastically depends on the Ag coating. Despite the multicomponent character of the clusters and the immiscibility of the species forming them, for most compositions and sizes, equilibrium structures remain close to perfectly icosahedral at 10 K as well as at 300 K. |
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Address |
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Corporate Author |
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Thesis |
|
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Publisher |
|
Place of Publication |
Lancaster, Pa |
Editor |
|
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Language |
|
Wos |
000254542800167 |
Publication Date |
2008-03-11 |
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Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
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Series Volume |
|
Series Issue |
|
Edition |
|
| |
ISSN |
1098-0121; 1550-235x |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| |
Impact Factor |
3.836 |
Times cited |
11 |
Open Access |
|
| |
Notes |
|
Approved |
Most recent IF: 3.836; 2008 IF: 3.322 |
| |
Call Number |
UA @ lucian @ c:irua:104033 |
Serial |
4517 |
| Permanent link to this record |
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|
| |
|
Author |
Armelao, L.; Bertagnolli, H.; Bleiner, D.; Groenewolt, M.; Gross, S.; Krishnan, V.; Sada, C.; Schubert, U.; Tondello, E.; Zattin, A. |
| |
Title |
Highly dispersed mixed zirconia and hafnia nanoparticles in a silica matrix: First example of a ZrO2-HfO2-SiO2 ternary oxide system |
Type |
A1 Journal article |
| |
Year |
2007 |
Publication |
Advanced functional materials |
Abbreviated Journal |
Adv Funct Mater |
| |
Volume |
|
Issue |
|
Pages |
|
| |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
| |
Abstract |
ZrO2 and HfO2 nanoparticles are homogeneously dispersed in SiO2 matrices (supported film and bulk powders) by copolymerization of two oxozirconium and oxohafnium clusters (M4O(2)(OMc)(12), M= Zr, Hf; OMc = OC(O)-C(CH3)=CH2) with (methacryloxypropyl)trimethoxysilane (MAPTMS, (CH2=C(CH3)C(O)O)-(CH2)(3)Si(OCH3)(3)). After calcination (at a temperature >= 800 degrees C), a silica matrix with homogeneously distributed MO2 nanocrystallites is obtained. This route yields a spatially homogeneous dispersion of the metal precursors inside the silica matrix, which is maintained during calcination. The composition of the films and the powders is studied before and after calcination by using Fourier transform infrared (FTIR) analysis, X-ray photoelectron spectroscopy (XPS), secondary ion mass spectrometry (SIMS), and laser ablation inductively coupled plasma mass spectrometry (LA-ICPMS). The local environment of the metal atoms in one of the calcined samples is investigated by using X-ray Absorption Fine Structure (XAFS) spectroscopy. Through X-ray diffraction (XRD) the crystallization of Hf and Zr oxides is seen at temperatures higher than those expected for the pure oxides, and transmission electron microscopy (TEM) shows the presence of well-distributed and isolated crystalline oxide nanoparticles (540 nm). |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
|
Place of Publication |
Weinheim |
Editor |
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Language |
|
Wos |
000248062100011 |
Publication Date |
2007-05-29 |
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Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
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Series Volume |
|
Series Issue |
|
Edition |
|
| |
ISSN |
1616-301x |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| |
Impact Factor |
12.124 |
Times cited |
34 |
Open Access |
|
| |
Notes |
|
Approved |
Most recent IF: 12.124; 2007 IF: 7.496 |
| |
Call Number |
UA @ lucian @ c:irua:95083 |
Serial |
4521 |
| Permanent link to this record |
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|
| |
|
Author |
van den Broek, B.; Houssa, M.; Scalise, E.; Pourtois, G.; Afanas'ev, V.V.; Stesmans, A. |
| |
Title |
Two-dimensional hexagonal tin : ab initio geometry, stability, electronic structure and functionalization |
Type |
A1 Journal article |
| |
Year |
2014 |
Publication |
2D materials |
Abbreviated Journal |
2D Mater |
| |
Volume |
1 |
Issue |
|
Pages |
021004 |
| |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
| |
Abstract |
We study the structural, mechanical and electronic properties of the two-dimensional (2D) allotrope of tin: tinene/stanene using first-principles calculation within density functional theory, implemented in a set of computer codes. Continuing the trend of the group-IV 2D materials graphene, silicene and germanene; tinene is predicted to have a honeycomb lattice with lattice parameter of a(0) = 4.62 angstrom and a buckling of d(0) = 0.92 angstrom. The electronic dispersion shows a Dirac cone with zero gap at the Fermi energy and a Fermi velocity of v(F) = 0.97 x 10(6) m s(-1); including spin-orbit coupling yields a bandgap of 0.10 eV. The monolayer is thermally stable up to 700 K, as indicated by first-principles molecular dynamics, and has a phonon dispersion without imaginary frequencies. We explore applied electric field and applied strain as functionalization mechanisms. Combining these two mechanisms allows for an induced bandgap up to 0.21 eV, whilst retaining the linear dispersion, albeit with degraded electronic transport parameters. |
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Address |
|
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Corporate Author |
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Thesis |
|
| |
Publisher |
IOP Publishing |
Place of Publication |
Bristol |
Editor |
|
| |
Language |
|
Wos |
000353650400004 |
Publication Date |
2014-08-27 |
| |
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 |
58 |
Open Access |
|
| |
Notes |
|
Approved |
Most recent IF: 6.937; 2014 IF: NA |
| |
Call Number |
UA @ lucian @ c:irua:134432 |
Serial |
4530 |
| Permanent link to this record |
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|
| |
|
Author |
Berthelot, A.; Bogaerts, A. |
| |
Title |
Modeling of CO2Splitting in a Microwave Plasma: How to Improve the Conversion and Energy Efficiency |
Type |
A1 Journal article |
| |
Year |
2017 |
Publication |
The journal of physical chemistry: C : nanomaterials and interfaces |
Abbreviated Journal |
J Phys Chem C |
| |
Volume |
121 |
Issue |
121 |
Pages |
8236-8251 |
| |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
| |
Abstract |
Microwave plasmas are one of the most promising techniques for CO2 conversion into value-added chemicals and fuels since they are very energy efficient. Nevertheless, experiments show that this high energy efficiency is only reached at low pressures and significantly drops toward atmospheric pressure, which is a clear limitation for industrial applications. In this paper, we use a zerodimensional reaction kinetics model to simulate a CO2 microwave plasma in a pressure range from 50 mbar to 1 bar, in order to evaluate the reasons for this decrease in energy efficiency at atmospheric pressure. The code includes a detailed description of the vibrational kinetics of CO2, CO, and O2 as well as the energy exchanges between them because the vibrational kinetics is known to be crucial for energy efficient CO2 splitting. First, we use a self-consistent gas temperature calculation in order to assess the key performance indicators for CO2 splitting, i.e., the CO2 conversion and corresponding energy efficiency. Our results indicate that lower pressures and higher power densities lead to more vibrational excitation, which is beneficial for the conversion. We also demonstrate the key role of the gas temperature. The model predicts the highest conversion and energy efficiencies at pressures around 300 mbar, which is in agreement with experiments from the literature. We also show the beneficial aspect of fast gas cooling in the afterglow at high pressure. In a second step, we study in more detail the effects of pressure, gas temperature, and power density on the vibrational distribution function and on the dissociation and recombination mechanisms of CO2, which define the CO2 splitting efficiency. This study allows us to identify the limiting factors of CO2 conversion and to propose potential solutions to improve the process. |
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Address |
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Corporate Author |
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Thesis |
|
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Publisher |
|
Place of Publication |
|
Editor |
|
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Language |
|
Wos |
000400039300002 |
Publication Date |
2017-04-20 |
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
| |
ISSN |
1932-7447 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| |
Impact Factor |
4.536 |
Times cited |
47 |
Open Access |
OpenAccess |
| |
Notes |
Federaal Wetenschapsbeleid; |
Approved |
Most recent IF: 4.536 |
| |
Call Number |
PLASMANT @ plasmant @ c:irua:142809 |
Serial |
4567 |
| Permanent link to this record |
| |
|
| |
|
Author |
van den Broek, B.; Houssa, M.; Iordanidou, K.; Pourtois, G.; Afanas'ev, V.V.; Stesmans, A. |
| |
Title |
Functional silicene and stanene nanoribbons compared to graphene: electronic structure and transport |
Type |
A1 Journal article |
| |
Year |
2016 |
Publication |
2D materials |
Abbreviated Journal |
2D Mater |
| |
Volume |
3 |
Issue |
1 |
Pages |
015001 |
| |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
| |
Abstract |
Since the advent of graphene, other 2D materials have garnered interest; notably the single element materials silicene, germanene, and stanene. Weinvestigate the ballistic current-voltage (I-V) characteristics of armchair silicene and stanene armchair nanoribbons (AXNRs with X = Si, Sn) using a combination of density functional theory and non-equilibrium Green's functions. The impact of out-of-plane electric field and in-plane uniaxial strain on the ribbon geometries, electronic structure, and (I-V)s are considered and contrasted with graphene. Since silicene and stanene are sp(2)/sp(3) buckled layers, the electronic structure can be tuned by an electric field that breaks the sublattice symmetry, an effect absent in graphene. This decreases the current by similar to 50% for Sn, since it has the largest buckling. Uniaxial straining of the ballistic channel affects the AXNR electronic structure in multiple ways: it changes the bandgap and associated effective carrier mass, and creates a local buckling distortion at the lead-channel interface which induces a interface dipole. Due to the increasing sp(3) hybridization character with increasing element mass, large reconstructions rectify the strained systems, an effect absent in sp(2) bonded graphene. This results in a smaller strain effect on the current: a decrease of 20% for Sn at 15% tensile strain compared to a similar to 75% decrease for C. |
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Address |
|
| |
Corporate Author |
|
Thesis |
|
| |
Publisher |
IOP Publishing |
Place of Publication |
Bristol |
Editor |
|
| |
Language |
|
Wos |
000373936300021 |
Publication Date |
2016-01-06 |
| |
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 |
19 |
Open Access |
|
| |
Notes |
|
Approved |
Most recent IF: 6.937 |
| |
Call Number |
UA @ lucian @ c:irua:144746 |
Serial |
4658 |
| Permanent link to this record |
| |
|
| |
|
Author |
de de Meux, A.J.; Bhoolokam, A.; Pourtois, G.; Genoe, J.; Heremans, P. |
| |
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. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000403339900012 |
Publication Date |
2017-03-02 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
|
| |
ISSN |
1862-6300 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| |
Impact Factor |
1.775 |
Times cited |
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 |
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| |
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Author |
Trenchev, G.; Kolev, S.; Wang, W.; Ramakers, M.; Bogaerts, A. |
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Title |
CO2Conversion in a Gliding Arc Plasmatron: Multidimensional Modeling for Improved Efficiency |
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 |
44 |
Pages |
24470-24479 |
| |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
The gliding arc plasmatron (GAP) is a highly efficient atmospheric plasma source, which is very promising for CO2 conversion applications. To understand its operation principles and to improve its application, we present here comprehensive modeling results, obtained by means of computational fluid dynamics simulations and plasma modeling. Because of the complexity of the CO2 plasma, a full 3D plasma model would be computationally impractical. Therefore, we combine a 3D turbulent gas flow model with a 2D plasma and gas heating model in order to calculate the plasma parameters and CO2 conversion characteristics. In addition, a complete 3D gas flow and plasma model with simplified argon chemistry is used to evaluate the gliding arc evolution in space and time. The calculated values are compared with experimental data from literature as much as possible in order to validate the model. The insights obtained in this study are very helpful for improving the application of CO2 conversion, as they allow us to identify the limiting factors in the performance, based on which solutions can be provided on how to further improve the capabilities of CO2 conversion in the GAP. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000415140400014 |
Publication Date |
2017-11-09 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
|
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ISSN |
1932-7447 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
4.536 |
Times cited |
|
Open Access |
OpenAccess |
| |
Notes |
H2020 Marie Sklodowska-Curie Actions, 657304 ; Fonds Wetenschappelijk Onderzoek, 11U5316N G038316N ; |
Approved |
Most recent IF: 4.536 |
| |
Call Number |
PLASMANT @ plasmant @c:irua:147193 |
Serial |
4765 |
| Permanent link to this record |
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Author |
Mehta, A.N.; Zhang, H.; Dabral, A.; Richard, O.; Favia, P.; Bender, H.; Delabie, A.; Caymax, M.; Houssa, M.; Pourtois, G.; Vandervorst, W. |
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Title |
Structural characterization of SnS crystals formed by chemical vapour deposition |
Type |
A1 Journal article |
| |
Year |
2017 |
Publication |
Journal of microscopy
T2 – 20th International Conference on Microscopy of Semiconducting Materials, (MSM), APR 09-13, 2017, Univ Oxford, Univ Oxford, Oxford, ENGLAND |
Abbreviated Journal |
J Microsc-Oxford |
| |
Volume |
268 |
Issue |
3 |
Pages |
276-287 |
| |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
<script type='text/javascript'>document.write(unpmarked('The crystal and defect structure of SnS crystals grown using chemical vapour deposition for application in electronic devices are investigated. The structural analysis shows the presence of two distinct crystal morphologies, that is thin flakes with lateral sizes up to 50 m and nanometer scale thickness, and much thicker but smaller crystallites. Both show similar Raman response associated with SnS. The structural analysis with transmission electron microscopy shows that the flakes are single crystals of -SnS with [010] normal to the substrate. Parallel with the surface of the flakes, lamellae with varying thickness of a new SnS phase are observed. High-resolution transmission electron microscopy (TEM), scanning transmission electron microscopy (STEM), first-principles simulations (DFT) and nanobeam diffraction (NBD) techniques are employed to characterise this phase in detail. DFT results suggest that the phase is a strain stabilised \u0027 one grown epitaxially on the -SnS crystals. TEM analysis shows that the crystallites are also -SnS with generally the [010] direction orthogonal to the substrate. Contrary to the flakes the crystallites consist of two to four grains which are tilted up to 15 degrees relative to the substrate. The various grain boundary structures and twin relations are discussed. Under high-dose electron irradiation, the SnS structure is reduced and -Sn formed. It is shown that this damage only occurs for SnS in direct contact with SiO2. Lay description SnS is a p-type semiconductor, which has attracted significant interest for electronic devices due to its unique properties, low-toxicity and abundance of Sn in nature. Although in the past it has been most extensively studied as the absorber material in solar cells, it has recently garnered interest for application as a p-type two-dimensional semiconductor in nanoelectronic devices due to its anisotropic layered structure similar to the better known phosphorene. Tin sulphide can take the form of several phases and the electronic properties of the material depend strongly on its crystal structure. It is therefore crucial to study the crystal structure of the material in order to predict the electronic properties and gain insight into the growth mechanism. In this work, SnS crystals deposited using a chemical vapour deposition technique are investigated extensively for their crystal and defect structure using transmission electron microscopy (TEM) and related techniques. We find the presence of two distinct crystal morphologies, that is thin flakes with lateral sizes up to 50 m and nm scale thickness, and much thicker but smaller crystallites. The flakes are single crystals of -SnS and contain lamellae with varying thickness of a different phase which appear to be -SnS at first glance. High-resolution scanning transmission electron microscopy is used to characterise these lamellae where the annular bright field (ABF) mode better reveals the position of the sulphur columns. The sulphur columns in the lamellae are found to be shifted relative to the -SnS structure which indicates the formation of a new phase which is a distorted version of the phase which we tentatively refer to as \u0027-SnS. Simulations based on density functional theory (DFT) are used to model the interface and a similar shift of sulphur columns in the -SnS layer is observed which takes place as a result of strong interaction at the interface between the two phases resulting in strain transfer. Nanobeam electron diffraction (NBD) is used to map the lattice mismatch in the thickness of the flakes which reveals good in-plane matching and some expansion out-of-plane in the lamellae. Contrary to the flakes the crystallites are made solely of -SnS and consist of two to four grains which are tilted up to 15 degrees relative to the substrate. The various grain boundary structures and twin relations are discussed. At high electron doses, SnS is reduced to -Sn, however the damage occurs only for SnS in direct contact with SiO2.')); |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
Wiley |
Place of Publication |
Hoboken |
Editor |
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Language |
|
Wos |
000415900300009 |
Publication Date |
2017-09-28 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
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ISSN |
0022-2720 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| |
Impact Factor |
1.692 |
Times cited |
2 |
Open Access |
Not_Open_Access |
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Notes |
|
Approved |
Most recent IF: 1.692 |
| |
Call Number |
UA @ lucian @ c:irua:147692 |
Serial |
4898 |
| Permanent link to this record |
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Author |
Heyne, M.H.; de Marneffe, J.-F.; Nuytten, T.; Meersschaut, J.; Conard, T.; Caymax, M.; Radu, I.; Delabie, A.; Neyts, E.C.; De Gendt, S. |
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Title |
The conversion mechanism of amorphous silicon to stoichiometric WS2 |
Type |
A1 Journal article |
| |
Year |
2018 |
Publication |
Journal of materials chemistry C : materials for optical and electronic devices |
Abbreviated Journal |
J Mater Chem C |
| |
Volume |
6 |
Issue |
15 |
Pages |
4122-4130 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
The deposition of ultra-thin tungsten films and their related 2D chalcogen compounds on large area dielectric substrates by gas phase reactions is challenging. The lack of nucleation sites complicates the adsorption of W-related precursors and subsequent sulfurization usually requires high temperatures. We propose here a technique in which a thin solid amorphous silicon film is used as reductant for the gas phase precursor WF6 leading to the conversion to metallic W. The selectivity of the W conversion towards the underlying dielectric surfaces is demonstrated. The role of the Si surface preparation, the conversion temperature, and Si thickness on the formation process is investigated. Further, the in situ conversion of the metallic tungsten into thin stoichiometric WS2 is achieved by a cyclic approach based on WF6 and H2S pulses at the moderate temperature of 450 1C, which is much lower than usual oxide sulfurization processes. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000430538000036 |
Publication Date |
2018-03-20 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
|
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ISSN |
2050-7526 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
| |
Impact Factor |
5.256 |
Times cited |
4 |
Open Access |
OpenAccess |
| |
Notes |
This work was supported throughout a strategic fundamental research grant for M. H. by the agency Flanders innovation & entrepreneurship (VLAIO). |
Approved |
Most recent IF: 5.256 |
| |
Call Number |
PLASMANT @ plasmant @c:irua:150968 |
Serial |
4921 |
| Permanent link to this record |
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Author |
Vanraes, P.; Wardenier, N.; Surmont, P.; Lynen, F.; Nikiforov, A.; Van Hulle, S.W.H.; Leys, C.; Bogaerts, A. |
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Title |
Removal of alachlor, diuron and isoproturon in water in a falling film dielectric barrier discharge (DBD) reactor combined with adsorption on activated carbon textile: Reaction mechanisms and oxidation by-products |
Type |
A1 Journal article |
| |
Year |
2018 |
Publication |
Journal of hazardous materials |
Abbreviated Journal |
J Hazard Mater |
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Volume |
354 |
Issue |
|
Pages |
180-190 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
A falling film dielectric barrier discharge (DBD) plasma reactor combined with adsorption on activated carbon textile material was optimized to minimize the formation of hazardous oxidation by-products from the treatment of persistent pesticides (alachlor, diuron and isoproturon) in water. The formation of by-products and the reaction mechanism was investigated by HPLC-TOF-MS. The maximum concentration of each by-product was at least two orders of magnitude below the initial pesticide concentration, during the first 10 min of treatment. After 30 min of treatment, the individual by-product concentrations had decreased to values of at least three orders of magnitude below the initial pesticide concentration. The proposed oxidation pathways revealed five main oxidation steps: dechlorination, dealkylation, hydroxylation, addition of a double-bonded oxygen and nitrification. The latter is one of the main oxidation mechanisms of diuron and isoproturon for air plasma treatment. To our knowledge, this is the first time that the formation of nitrificated intermediates is reported for the plasma treatment of non-phenolic compounds. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000437814600021 |
Publication Date |
2018-05-03 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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| |
ISSN |
0304-3894 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
| |
Impact Factor |
6.065 |
Times cited |
4 |
Open Access |
Not_Open_Access: Available from 04.05.2020
|
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Notes |
This research did not receive any specific grant from funding agencies in the public, commercial, or not-for-profit sectors. The authors would like to thank Carbon Cloth Division for Zorflex® samples and personally thank Jack Taylor for fruitful discussion of active carbon water treatment processes |
Approved |
Most recent IF: 6.065 |
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Call Number |
PLASMANT @ plasmant @c:irua:152179 |
Serial |
4989 |
| Permanent link to this record |
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Author |
Shah, J.; Wang, W.; Bogaerts, A.; Carreon, M.L. |
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Title |
Ammonia Synthesis by Radio Frequency Plasma Catalysis: Revealing the Underlying Mechanisms |
Type |
A1 Journal article |
| |
Year |
2018 |
Publication |
ACS applied energy materials |
Abbreviated Journal |
ACS Appl. Energy Mater. |
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Volume |
1 |
Issue |
9 |
Pages |
4824-4839 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
Nonthermal plasma is a promising alternative for ammonia synthesis at gentle conditions. Metal meshes of Fe, Cu, Pd, Ag, and Au were employed as catalysts in radio frequency plasma for ammonia synthesis. The energy yield for all these transition metal catalysts ranged between 0.12 and 0.19 g-NH3/kWh at 300 W and, thus, needs further improvement. In addition, a semimetal, pure gallium, was used for the first time as catalyst for ammonia synthesis, with energy yield of 0.22 g-NH3/kWh and with a maximum yield of ∼10% at 150 W. The emission spectra, as well as computer simulations, revealed hydrogen recombination as a primary governing parameter, which depends on the concentration or flux of H atoms in the plasma and on the catalyst surface. The simulations helped to elucidate the underlying mechanism, implicating the dominance of surface reactions and surface adsorbed species. The rate limiting step appears to be NH2 formation on the surface of the reactor wall and on the catalyst surface, which is different from classical catalysis. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000458706500048 |
Publication Date |
2018-09-24 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
|
| |
ISSN |
2574-0962 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
|
Times cited |
|
Open Access |
Not_Open_Access |
| |
Notes |
M.L.C. acknowledges financial support from The University of Tulsa Faculty Startup Funds and The University of Tulsa Faculty Development Summer Fellowship Grant (FDSF). A.B. acknowledges financial support from the Excellence of Science program of the Fund for Scientific Research (FWO-FNRS; Grant no. G0F91618N; EOS ID 30505023). The calculations were performed using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen (UAntwerpen), a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the UAntwerpen. |
Approved |
Most recent IF: NA |
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Call Number |
PLASMANT @ plasmant @c:irua:153804 |
Serial |
5051 |
| Permanent link to this record |
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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. |
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Title |
A route towards the fabrication of 2D heterostructures using atomic layer etching combined with selective conversion |
Type |
A1 Journal article |
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Year |
2019 |
Publication |
2D materials |
Abbreviated Journal |
2D Mater |
| |
Volume |
6 |
Issue |
3 |
Pages |
035030 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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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. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000468335500004 |
Publication Date |
2019-04-23 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
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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 |
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Author |
Grubova, I.Y.; Surmeneva, M.A.; Huygh, S.; Surmenev, R.A.; Neyts, E.C. |
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Title |
Effects of silicon doping on strengthening adhesion at the interface of the hydroxyapatite-titanium biocomposite : a first-principles study |
Type |
A1 Journal article |
| |
Year |
2019 |
Publication |
Computational materials science |
Abbreviated Journal |
Comp Mater Sci |
| |
Volume |
159 |
Issue |
159 |
Pages |
228-234 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
In this paper we employ first-principles calculations to investigate the effect of substitutional Si doping in the amorphous calcium-phosphate (a-HAP) structure on the work of adhesion, integral charge transfer, charge density difference and theoretical tensile strengths between an a-HAP coating and amorphous titanium dioxide (a-TiO2) substrate systemically. Our calculations demonstrate that substitution of a P atom by a Si atom in a-HAP (a-Si-HAP) with the creation of OH-vacancies as charge compensation results in a significant increase of the bonding strength of the coating to the substrate. The work of adhesion of the optimized Si-doped interfaces reaches a value of up to -2.52 J m(-2), which is significantly higher than for the stoichiometric a-HAP/a-TiO2. Charge density difference analysis indicates that the dominant interactions at the interface have significant covalent character, and in particular two Ti-O and three Ca-O bonds are formed for a-Si-HAP/a-TiO2 and one Ti-O and three Ca-O bonds for a-HAP/a-TiO2. From the stress-strain curve, the Young's modulus of a-Si-HAP/a-TiO2 is calculated to be about 25% higher than that of the a-HAP/a-TiO2, and the yielding stress is about 2 times greater than that of the undoped model. Our calculations therefore demonstrate that the presence of Si in the a-HAP structure strongly alters not only the bioactivity and resorption rates, but also the mechanical properties of the a-HAP/a-TiO2 interface. The results presented here provide an important theoretical insight into the nature of the chemical bonding at the a-HAP/a-TiO2 interface, and are particularly significant for the practical medical applications of HAP-based biomaterials. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000457856900023 |
Publication Date |
2018-12-18 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
|
| |
ISSN |
0927-0256 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| |
Impact Factor |
2.292 |
Times cited |
1 |
Open Access |
Not_Open_Access |
| |
Notes |
|
Approved |
Most recent IF: 2.292 |
| |
Call Number |
UA @ admin @ c:irua:157480 |
Serial |
5272 |
| Permanent link to this record |
