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	Author	Somers, W.; Bogaerts, A.; van Duin, A.C.T.; Neyts, E.C.
	Title	Plasma species interacting with nickel surfaces : toward an atomic scale understanding of plasma-catalysis			Type	A1 Journal article
	Year	2012	Publication	The journal of physical chemistry: C : nanomaterials and interfaces	Abbreviated Journal	J Phys Chem C
	Volume	116	Issue	39	Pages	20958-20965
	Keywords	A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	The adsorption probability and reaction behavior of CHx plasma species on various nickel catalyst surfaces is investigated by means of reactive molecular dynamics (MD) simulations using the ReaxFF potential. Such catalysts are used in the reforming of hydrocarbons and in the growth of carbon nanotubes, and further insight in the underlying mechanisms of these processes is needed to increase their applicability. Single and consecutive impacts of CHx radicals (x={1,2,3}) were performed on four different Ni surfaces, at a temperature of 400 K. The adsorption probability is shown to be related to the number of free electrons, i.e. a higher number leads to more adsorptions, and the steric hindrance caused by the hydrogen atoms bonded to the impacting CHx species. Furthermore, some of the CH bonds break after adsorption, which generally leads to diffusion of the hydrogen atom over the surface. Additionally, these adsorbed H-atoms can be used in reactions to form new molecules, such as CH4 and C2Hx, although this is dependent on the precise morphology of the surface. New molecules are also formed by subtraction of H-atoms from adsorbed radicals, leading to occasional formation of H2 and C2Hx molecules.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Washington, D.C.	Editor
	Language		Wos	000309375700040	Publication Date	2012-09-10
	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	37	Open Access
	Notes				Approved	Most recent IF: 4.536; 2012 IF: 4.814
	Call Number	UA @ lucian @ c:irua:101522			Serial	2640
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	Author	Hardy, A.; Van Elshocht, S.; De Dobbelaere, C.; Hadermann, J.; Pourtois, G.; De Gendt, S.; Afanas'ev, V.V.; Van Bael, M.K.
	Title	Properties and thermal stability of solution processed ultrathin, high-k bismuth titanate (Bi₂Ti₂O₇) films			Type	A1 Journal article
	Year	2012	Publication	Materials research bulletin	Abbreviated Journal	Mater Res Bull
	Volume	47	Issue	3	Pages	511-517
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Ultrathin bismuth titanate films (Bi2Ti2O7, 5-25 nm) are deposited onto SiO2/Si substrates by aqueous chemical solution deposition and their evolution during annealing is studied. The films crystallize into a preferentially oriented, pure pyrochlore phase between 500 and 700 degrees C, depending on the film thickness and the total thermal budget. Crystallization causes a strong increase of surface roughness compared to amorphous films. An increase of the interfacial layer thickness is observed after anneal at 600 degrees C, together with intermixing of bismuth with the substrate as shown by TEM-EDX. The band gap was determined to be similar to 3 eV from photoconductivity measurements and high dielectric constants between 30 and 130 were determined from capacitance voltage measurements, depending on the processing conditions. (C) 2012 Elsevier Ltd. All rights reserved.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	New York, N.Y.	Editor
	Language		Wos	000301994100001	Publication Date	2012-01-10
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0025-5408;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.446	Times cited		Open Access
	Notes				Approved	Most recent IF: 2.446; 2012 IF: 1.913
	Call Number	UA @ lucian @ c:irua:97797			Serial	2727
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	Author	Pham, A.-T.; Sorée, B.; Magnus, W.; Jungemann, C.; Meinerzhagen, B.; Pourtois, G.
	Title	Quantum simulations of electrostatics in Si cylindrical junctionless nanowire nFETs and pFETs with a homogeneous channel including strain and arbitrary crystallographic orientations			Type	A1 Journal article
	Year	2012	Publication	Solid state electronics	Abbreviated Journal	Solid State Electron
	Volume	71	Issue		Pages	30-36
	Keywords	A1 Journal article; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Simulation results of electrostatics in Si cylindrical junctionless nanowire transistors with a homogenous channel are presented. Junctionless transistors including strain and arbitrary crystallographic orientations are studied. Size quantization effects are simulated by self-consistent solutions of the Poisson and Schrodinger equations. The 6 x 6 k.p method is employed for the calculation of the valence subband structure in a junctionless nanowire pFET. The influence of stress/strain and crystallographic channel orientation on to the electrostatics in terms of subband structure, charge density, and C-V curve is systematically studied. (C) 2011 Elsevier Ltd. All rights reserved.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Oxford	Editor
	Language		Wos	000303033800007	Publication Date	2011-12-01
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0038-1101;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	1.58	Times cited	2	Open Access
	Notes	; ;			Approved	Most recent IF: 1.58; 2012 IF: 1.482
	Call Number	UA @ lucian @ c:irua:98245			Serial	2786
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	Author	Delabie, A.; Sioncke, S.; Rip, J.; Van Elshocht, S.; Pourtois, G.; Mueller, M.; Beckhoff, B.; Pierloot, K.
	Title	Reaction mechanisms for atomic layer deposition of aluminum oxide on semiconductor substrates			Type	A1 Journal article
	Year	2012	Publication	Journal of vacuum science and technology: A: vacuum surfaces and films	Abbreviated Journal	J Vac Sci Technol A
	Volume	30	Issue	1	Pages	01a127-01a127,10
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	In this work, we have studied the TMA/H(2)O (TMA Al(CH(3))(3)) atomic layer deposition (ALD) of Al(2)O(3) on hydroxyl (OH) and thiol (SH) terminated semiconductor substrates. Total reflection x-ray fluorescence reveals a complex growth-per-cycle evolution during the early ALD reaction cycles. OH and SH terminated surfaces demonstrate growth inhibition from the second reaction cycle on. Theoretical calculations, based on density functional theory, are performed on cluster models to investigate the first TMA/H(2)O reaction cycle. Based on the theoretical results, we discuss possible mechanisms for the growth inhibition from the second reaction cycle on. In addition, our calculations show that AlCH(3) groups are hydrolyzed by a H(2)O molecule adsorbed on a neighboring Al atom, independent of the type of backbonds (Si-O, Ge-O, or Ge-S) of AlCH(3). The coordination of Al remains four-fold after the first TMA/H(2)O reaction cycle. (C) 2012 American Vacuum Society. [DOI: 10.1116/1.3664090]
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	New York, N.Y.	Editor
	Language		Wos	000298992800027	Publication Date	2011-12-02
	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	41	Open Access
	Notes				Approved	Most recent IF: 1.374; 2012 IF: 1.432
	Call Number	UA @ lucian @ c:irua:96253			Serial	2818
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	Author	Phung, Q.M.; Vancoillie, S.; Delabie, A.; Pourtois, G.; Pierloot, K.
	Title	Ruthenocene and cyclopentadienyl pyrrolyl ruthenium as precursors for ruthenium atomic layer deposition : a comparative study of dissociation enthalpies			Type	A1 Journal article
	Year	2012	Publication	Theoretical chemistry accounts : theory, computation, and modeling	Abbreviated Journal	Theor Chem Acc
	Volume	131	Issue	7	Pages	1238
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	RuCp2 (ruthenocene) and RuCpPy (cyclopentadienyl pyrrolyl ruthenium) complexes are used in ruthenium (Ru) atomic layer deposition (ALD) but exhibit a markedly different reactivity with respect to the substrate and co-reactant. In search of an explanation, we report here the results of a comparative study of the heterolytic and homolytic dissociation enthalpy of these two ruthenium complexes, making use of either density functional theory (DFT) or multiconfigurational perturbation theory (CASPT2). While both methods predict distinctly different absolute dissociation enthalpies, they agree on the relative values between both molecules. A reduced heterolytic dissociation enthalpy is obtained for RuCpPy compared to RuCp2, although the difference obtained from CASPT2 (19.9 kcal/mol) is slightly larger than the one obtained with any of the DFT functionals (around 17 kcal/mol). Both methods also agree on the more pronounced stability of the Cp- ligand in RuCpPy than in RuCp2 (by around 9 kcal/mol with DFT and by 6 kcal/mol with CASPT2).
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000307274300003	Publication Date	2012-07-07
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1432-881X;1432-2234;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	1.89	Times cited	5	Open Access
	Notes				Approved	Most recent IF: 1.89; 2012 IF: 2.233
	Call Number	UA @ lucian @ c:irua:101139			Serial	2935
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	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.
	Address
	Corporate Author				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
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	Author	Zhang, Q.-Z.; Zhao, S.-X.; Jiang, W.; Wang, Y.-N.
	Title	Separate control between geometrical and electrical asymmetry effects in capacitively coupled plasmas			Type	A1 Journal article
	Year	2012	Publication	Journal of physics: D: applied physics	Abbreviated Journal	J Phys D Appl Phys
	Volume	45	Issue	30	Pages	305203
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Both geometrical and electrical asymmetry effects in capacitive argon discharges are investigated using a two-dimensional particle-in-cell coupled with Monte Carlo collision model. When changing the ratio of the top and bottom electrode surface areas and the phase shift between the two applied harmonics, the induced self-bias was found to develop separately. By adjusting the ratio between the high and low harmonic amplitudes, the electrical asymmetry effect at a fixed phase shift can be substantially optimized. However, the self-bias caused by the geometrical asymmetry hardly changed. Moreover, the separate control of these two asymmetry effects can also be demonstrated from their power absorption profiles. Both the axial and radial plasma density distributions can be modulated by the electrical asymmetry effect.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	London	Editor
	Language		Wos	000306475200007	Publication Date	2012-07-10
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0022-3727;1361-6463;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.588	Times cited	20	Open Access
	Notes				Approved	Most recent IF: 2.588; 2012 IF: 2.528
	Call Number	UA @ lucian @ c:irua:100751			Serial	2984
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	Author	Wendelen, W.; Mueller, B.Y.; Autrique, D.; Rethfeld, B.; Bogaerts, A.
	Title	Space charge corrected electron emission from an aluminum surface under non-equilibrium conditions			Type	A1 Journal article
	Year	2012	Publication	Journal of applied physics	Abbreviated Journal	J Appl Phys
	Volume	111	Issue	11	Pages	113110
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	A theoretical study has been conducted of ultrashort pulsed laser induced electron emission from an aluminum surface. Electron emission fluxes retrieved from the commonly employed Fowler-DuBridge theory were compared to fluxes based on a laser-induced non-equilibrium electron distribution. As a result, the two-and three-photon photoelectron emission parameters for the Fowler-DuBridge theory have been approximated. We observe that at regimes where photoemission is important, laser-induced electron emission evolves in a more smooth manner than predicted by the Fowler-DuBridge theory. The importance of the actual electron distribution decreases at higher laser fluences, whereas the contribution of thermionic emission increases. Furthermore, the influence of a space charge effect on electron emission was evaluated by a one dimensional particle-in-cell model. Depending on the fluences, the space charge reduces the electron emission by several orders of magnitude. The influence of the electron emission flux profiles on the effective electron emission was found to be negligible. However, a non-equilibrium electron velocity distribution increases the effective electron emission significantly. Our results show that it is essential to consider the non-equilibrium electron distribution as well as the space charge effect for the description of laser-induced photoemission. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.4729071]
	Address
	Corporate Author				Thesis
	Publisher	American Institute of Physics	Place of Publication	New York, N.Y.	Editor
	Language		Wos	000305401400043	Publication Date	2012-06-14
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0021-8979;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.068	Times cited	30	Open Access
	Notes				Approved	Most recent IF: 2.068; 2012 IF: 2.210
	Call Number	UA @ lucian @ c:irua:100300			Serial	3057
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	Author	Fei, G.; Xue-Chun, L.; Zhao, S.-X.; You-Nian, W.
	Title	Spatial variation behaviors of argon inductively coupled plasma during discharge mode transition			Type	A1 Journal article
	Year	2012	Publication	Chinese physics B	Abbreviated Journal	Chinese Phys B
	Volume	21	Issue	7	Pages	075203
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	A Langmuir probe and an ICCD are employed to study the discharge mode transition in Ar inductively coupled plasma. Electron density and plasma emission intensity are measured during the E (capacitive discharge) to H (inductive discharge) mode transitions at different pressures. It is found that plasma exists with a low electron density and a weak emission intensity in the E mode, while it has a high electron density and a strong emission intensity in the H mode. Meanwhile, the plasma emission intensity spatial (2D image) profile is symmetrical in the H mode, but the 2D image is an asymmetric profile in the E mode. Moreover, the electron density and emission intensity jump up discontinuously at high pressure, but increase almost continuously at the E to H mode transition under low pressure.
	Address
	Corporate Author				Thesis
	Publisher	IOP publishing	Place of Publication	Bristol	Editor
	Language		Wos	000306558300058	Publication Date	2012-07-19
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1674-1056;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	1.223	Times cited	11	Open Access
	Notes				Approved	Most recent IF: 1.223; 2012 IF: 1.148
	Call Number	UA @ lucian @ c:irua:100843			Serial	3065
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	Author	Yusupov, M.; Saraiva, M.; Depla, D.; Bogaerts, A.
	Title	Sputter deposition of Mg_xAl_yO_z thin films in a dual-magnetron device : a multi-species Monte Carlo model			Type	A1 Journal article
	Year	2012	Publication	New journal of physics	Abbreviated Journal	New J Phys
	Volume	14	Issue	7	Pages	073043
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	A multi-species Monte Carlo (MC) model, combined with an analytical surface model, has been developed in order to investigate the general plasma processes occurring during the sputter deposition of complex oxide films in a dual-magnetron sputter deposition system. The important plasma species, such as electrons, Ar+ ions, fast Ar atoms and sputtered metal atoms (i.e. Mg and Al atoms) are described with the so-called multi-species MC model, whereas the deposition of MgxAlyOz films is treated by an analytical surface model. Targetsubstrate distances for both magnetrons in the dual-magnetron setup are varied for the purpose of growing stoichiometric complex oxide thin films. The metal atoms are sputtered from pure metallic targets, whereas the oxygen flux is only directed toward the substrate and is high enough to obtain fully oxidized thin films but low enough to avoid target poisoning. The calculations correspond to typical experimental conditions applied to grow these complex oxide films. In this paper, some calculation results are shown, such as the densities of various plasma species, their fluxes toward the targets and substrate, the deposition rates, as well as the film stoichiometry. Moreover, some results of the combined model are compared with experimental observations. Note that this is the first complete model, which can be applied for large and complicated magnetron reactor geometries, such as dual-magnetron configurations. With this model, we are able to describe all important plasma species as well as the deposition process. It can also be used to predict film stoichiometries of complex oxide films on the substrate.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Bristol	Editor
	Language		Wos	000307072500003	Publication Date	2012-07-21
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1367-2630;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.786	Times cited	2	Open Access
	Notes				Approved	Most recent IF: 3.786; 2012 IF: 4.063
	Call Number	UA @ lucian @ c:irua:100100			Serial	3111
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	Author	Scalise, E.; Houssa, M.; Pourtois, G.; Afanas'ev, V.; Stesmans, A.
	Title	Strain-induced semiconductor to metal transition in the two-dimensional honeycomb structure of MoS₂			Type	A1 Journal article
	Year	2012	Publication	Nano Research	Abbreviated Journal	Nano Res
	Volume	5	Issue	1	Pages	43-48
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	The electronic properties of two-dimensional honeycomb structures of molybdenum disulfide (MoS(2)) subjected to biaxial strain have been investigated using first-principles calculations based on density functional theory. On applying compressive or tensile bi-axial strain on bi-layer and mono-layer MoS(2), the electronic properties are predicted to change from semiconducting to metallic. These changes present very interesting possibilities for engineering the electronic properties of two-dimensional structures of MoS(2).
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000299085200006	Publication Date	2011-11-10
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1998-0124;1998-0000;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	7.354	Times cited	407	Open Access
	Notes				Approved	Most recent IF: 7.354; 2012 IF: 7.392
	Call Number	UA @ lucian @ c:irua:96262			Serial	3169
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	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.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000302290500001	Publication Date	2012-04-03
	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
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	Author	Houssa, M.; van den Broek, B.; Scalise, E.; Pourtois, G.; Afanas'ev, V.V.; Stesmans, A.
	Title	An electric field tunable energy band gap at silicene/(0001) ZnS interfaces			Type	A1 Journal article
	Year	2013	Publication	Physical chemistry, chemical physics	Abbreviated Journal	Phys Chem Chem Phys
	Volume	15	Issue	11	Pages	3702-3705
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	The interaction of silicene, the silicon counterpart of graphene, with (0001) ZnS surfaces is investigated theoretically, using first-principles simulations. The charge transfer occurring at the silicene/(0001) ZnS interface leads to the opening of an indirect energy band gap of about 0.7 eV in silicene. Remarkably, the nature (indirect or direct) and magnitude of the energy band gap of silicene can be controlled by an external electric field: the energy gap is predicted to become direct for electric fields larger than about 0.5 V angstrom(-1), and the direct energy gap decreases approximately linearly with the applied electric field. The predicted electric field tunable energy band gap of the silicene/(0001) ZnS interface is very promising for its potential use in nanoelectronic devices.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Cambridge	Editor
	Language		Wos	000315165100002	Publication Date	2013-01-29
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1463-9076;1463-9084;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.123	Times cited	74	Open Access
	Notes				Approved	Most recent IF: 4.123; 2013 IF: 4.198
	Call Number	UA @ lucian @ c:irua:107702			Serial	94
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	Author	Phung, Q.M.; Vancoillie, S.; Pourtois, G.; Swerts, J.; Pierloot, K.; Delabie, A.
	Title	Atomic layer deposition of ruthenium on a titanium nitride surface : a density functional theory study			Type	A1 Journal article
	Year	2013	Publication	The journal of physical chemistry: C : nanomaterials and interfaces	Abbreviated Journal	J Phys Chem C
	Volume	117	Issue	38	Pages	19442-19453
	Keywords	A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Because of its excellent properties in nanotechnology applications, atomic layer deposition of ruthenium (Ru) has been the subject of numerous experimental studies. Recently, two different Ru precursors were compared for plasma-enhanced atomic layer deposition (PEALD) of Ru, and their reactivity was found to be different. Inhibition was observed for bis(ethylcyclopentadienyl)ruthenium (Ru(EtCp)(2)), while nearly linear growth behavior was observed for (methylcyclopentadienyl-pyrrolyl)ruthenium (Ru(MeCp)Py). To understand this difference in reactivity, we investigate the adsorption of RuCp, and RuCpPy (i.e., without substituents) on a TiN surface using calculations based on periodic boundary conditions density functional theory (DFT) combined with experiments based on Rutherford backscattering spectroscopy (RBS). The calculations demonstrate that the RuCpPy precursor chemisorbs on the TiN(100) surface while the RuCp2 precursor only physisorbs. We propose a reaction mechanism for the chemisorption of RuCpPy. The area density of the calculated RuCpPy surface species is compared with the experimental values from RBS. The impact of a H-plasma is also investigated. The DFT calculations and experimental results from RBS provide insight into the adsorption processes of the RuCpPy and RuCp2 precursors on the TiN(100) surface.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Washington, D.C.	Editor
	Language		Wos	000330162500022	Publication Date	2013-08-28
	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	6	Open Access
	Notes				Approved	Most recent IF: 4.536; 2013 IF: 4.835
	Call Number	UA @ lucian @ c:irua:114855			Serial	170
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	Author	Bings, N.H.; Bogaerts, A.; Broekaert, J.A.C.
	Title	Atomic spectroscopy			Type	A1 Journal article
	Year	2013	Publication	Analytical chemistry	Abbreviated Journal	Anal Chem
	Volume	85	Issue	2	Pages	670-704
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Washington, D.C.	Editor
	Language		Wos	000313668400013	Publication Date	2012-11-07
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0003-2700;1520-6882;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	6.32	Times cited	29	Open Access
	Notes				Approved	Most recent IF: 6.32; 2013 IF: 5.825
	Call Number	UA @ lucian @ c:irua:104719			Serial	190
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	Author	Elliott, J.A.; Shibuta, Y.; Amara, H.; Bichara, C.; Neyts, E.C.
	Title	Atomistic modelling of CVD synthesis of carbon nanotubes and graphene			Type	A1 Journal article
	Year	2013	Publication	Nanoscale	Abbreviated Journal	Nanoscale
	Volume	5	Issue	15	Pages	6662-6676
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	We discuss the synthesis of carbon nanotubes (CNTs) and graphene by catalytic chemical vapour deposition (CCVD) and plasma-enhanced CVD (PECVD), summarising the state-of-the-art understanding of mechanisms controlling their growth rate, chiral angle, number of layers (walls), diameter, length and quality (defects), before presenting a new model for 2D nucleation of a graphene sheet from amorphous carbon on a nickel surface. Although many groups have modelled this process using a variety of techniques, we ask whether there are any complementary ideas emerging from the different proposed growth mechanisms, and whether different modelling techniques can give the same answers for a given mechanism. Subsequently, by comparing the results of tight-binding, semi-empirical molecular orbital theory and reactive bond order force field calculations, we demonstrate that graphene on crystalline Ni(111) is thermodynamically stable with respect to the corresponding amorphous metal and carbon structures. Finally, we show in principle how a complementary heterogeneous nucleation step may play a key role in the transformation from amorphous carbon to graphene on the metal surface. We conclude that achieving the conditions under which this complementary crystallisation process can occur may be a promising method to gain better control over the growth processes of both graphene from flat metal surfaces and CNTs from catalyst nanoparticles.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Cambridge	Editor
	Language		Wos	000321675600003	Publication Date	2013-06-06
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2040-3364;2040-3372;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	7.367	Times cited	52	Open Access
	Notes				Approved	Most recent IF: 7.367; 2013 IF: 6.739
	Call Number	UA @ lucian @ c:irua:109231			Serial	200
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	Author	Neyts, E.C.; Bogaerts, A.
	Title	Combining molecular dynamics with Monte Carlo simulations : implementations and applications			Type	A1 Journal article
	Year	2013	Publication	Theoretical chemistry accounts : theory, computation, and modeling	Abbreviated Journal	Theor Chem Acc
	Volume	132	Issue	2	Pages	1320-12
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	In this contribution, we present an overview of the various techniques for combining atomistic molecular dynamics with Monte Carlo simulations, mainly in the context of condensed matter systems, as well as a brief summary of the main accelerated dynamics techniques. Special attention is given to the force bias Monte Carlo technique and its combination with molecular dynamics, in view of promising recent developments, including a definable timescale. Various examples of the application of combined molecular dynamics / Monte Carlo simulations are given, in order to demonstrate the enhanced simulation efficiency with respect to either pure molecular dynamics or Monte Carlo.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000318294700010	Publication Date	2012-12-19
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1432-881X;1432-2234;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	1.89	Times cited	27	Open Access
	Notes				Approved	Most recent IF: 1.89; 2013 IF: 2.143
	Call Number	UA @ lucian @ c:irua:104725			Serial	404
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	Author	Khan, A.W.; Jan, F.; Saeed, A.; Zaka-ul-Islam, M.; Abrar, M.; Khattak, N.A.D.; Zakaullah, M.
	Title	Comparative study of electron temperature and excitation temperature in a magnetic pole enhanced-inductively coupled argon plasma			Type	A1 Journal article
	Year	2013	Publication	Current applied physics	Abbreviated Journal	Curr Appl Phys
	Volume	13	Issue	7	Pages	1241-1246
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Magnetic Pole Enhanced-Inductively Coupled Plasmas (MaPE-ICPs) in analogy to the conventional ICPs exhibit two modes of operation, depending on the power coupling mechanism, i.e., a low power mode with dominant capacitive coupling (E-mode) and a high power mode with dominant inductive coupling (H-mode). A comparative study of the electron temperature measured by a Langmuir probe (T-e(LP)) and the electron excitation temperature (T-exc(OES)) determined by Optical Emission Spectroscopy (OES) is reported in the two distinct modes of a MaPE-ICP operated in argon. The dependence of T-e(LP), T-exc(OES) and their ratio (T-e(LP)/T-exc(OES)) on applied power (5-50 W) and gas pressure (15-60 mTorr) is explored, and the validity of T-exc(OES) as an alternative diagnostic to T-e(LP) is tested in the two modes of MaPE-ICP. The OES based non-invasive measurement of the plasma parameters such as electron temperature is very useful for plasma processing applications in which probe measurements are limited. (C) 2013 Elsevier B. V. All rights reserved.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Amsterdam	Editor
	Language		Wos	000322631400014	Publication Date	2013-04-17
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1567-1739;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	1.971	Times cited	13	Open Access
	Notes				Approved	Most recent IF: 1.971; 2013 IF: 2.026
	Call Number	UA @ lucian @ c:irua:110718			Serial	421
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	Author	Neyts, E.C.; Ostrikov, K.; Han, Z.J.; Kumar, S.; van Duin, A.C.T.; Bogaerts, A.
	Title	Defect healing and enhanced nucleation of carbon nanotubes by low-energy ion bombardment			Type	A1 Journal article
	Year	2013	Publication	Physical review letters	Abbreviated Journal	Phys Rev Lett
	Volume	110	Issue	6	Pages	065501-65505
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Structural defects inevitably appear during the nucleation event that determines the structure and properties of single-walled carbon nanotubes. By combining ion bombardment experiments with atomistic simulations we reveal that ion bombardment in a suitable energy range allows these defects to be healed resulting in an enhanced nucleation of the carbon nanotube cap. The enhanced growth of the nanotube cap is explained by a nonthermal ion-induced graphene network restructuring mechanism.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	New York, N.Y.	Editor
	Language		Wos	000314687300022	Publication Date	2013-02-07
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0031-9007;1079-7114;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	8.462	Times cited	50	Open Access
	Notes				Approved	Most recent IF: 8.462; 2013 IF: 7.728
	Call Number	UA @ lucian @ c:irua:105306			Serial	616
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	Author	Clima, S.; Kaczer, B.; Govoreanu, B.; Popovici, M.; Swerts, J.; Verhulst, A.S.; Jurczak, M.; De Gendt, S.; Pourtois, G.
	Title	Determination of ultimate leakage through rutile TiO₂ and tetragonal ZrO₂ from ab initio complex band calculations			Type	A1 Journal article
	Year	2013	Publication	IEEE electron device letters	Abbreviated Journal	Ieee Electr Device L
	Volume	34	Issue	3	Pages	402-404
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	First-principle complex band structures have been computed for rutile TiO2 and tetragonal ZrO2 insulating materials that are of current technological relevance to dynamic random accessmemorymetal-insulator-metal (MIM) capacitors. From the magnitude of the complex wave vectors in different orientations, the most penetrating orientations have been identified. Tunneling effective masses m(tunnel) have been extracted, are shown to be a crucial parameter for the intrinsic leakage, and are identified to be an important parameter in further scaling of MIM capacitors.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000315723000024	Publication Date	2013-01-31
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0741-3106;1558-0563;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.048	Times cited	3	Open Access
	Notes				Approved	Most recent IF: 3.048; 2013 IF: 3.023
	Call Number	UA @ lucian @ c:irua:108295			Serial	680
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	Author	Aghaei, M.; Lindner, H.; Bogaerts, A.
	Title	The effect of the sampling cone position and diameter on the gas flow dynamics in an ICP			Type	A1 Journal article
	Year	2013	Publication	Journal of analytical atomic spectrometry	Abbreviated Journal	J Anal Atom Spectrom
	Volume	28	Issue	9	Pages	1485-1492
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	An inductively coupled plasma, connected to a sampling cone of a mass spectrometer, is computationally investigated. The effects of the sampler orifice diameter (ranging from 1 to 2 mm) and distance of the sampler cone from the load coil (ranging from 7 to 17 mm) are studied. An increase in sampler orifice diameter leads to a higher central plasma temperature at the place of the sampler, as well as more efficient gas transfer through the sampler, by reducing the interaction of the plasma gas with the sampling cone. However, the flow velocity at the sampler position is found to be independent of the sampler orifice diameter. Moreover, by changing the sampler orifice diameter, we can control whether only the central gas or also the auxiliary gas can exit through the sampler. Finally, with the increasing distance of the sampler from the load coil, the plasma temperature at the place of the sampler decreases slightly, which might also have consequences for the ion generation and transport through the sampling cone.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	London	Editor
	Language		Wos	000322922300016	Publication Date	2013-06-26
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0267-9477;1364-5544;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.379	Times cited	14	Open Access
	Notes				Approved	Most recent IF: 3.379; 2013 IF: 3.396
	Call Number	UA @ lucian @ c:irua:109204			Serial	848
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	Author	Liu, Y.-X.; Zhang, Q.-Z.; Liu, L.; Song, Y.-H.; Bogaerts, A.; Wang, Y.-N.
	Title	Electron bounce resonance heating in dual-frequency capacitively coupled oxygen discharges			Type	A1 Journal article
	Year	2013	Publication	Plasma sources science and technology	Abbreviated Journal	Plasma Sources Sci T
	Volume	22	Issue	2	Pages	025012-11
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	The electron bounce resonance heating (BRH) in dual-frequency capacitively coupled plasmas operated in oxygen is studied by different experimental methods and a particle-in-cell/Monte Carlo collision (PIC/MCC) simulation, and compared with the electropositive argon discharge. In comparison with argon, the experimental results show that in an oxygen discharge the resonance peaks in positive-ion density and light intensity tend to occur at larger electrode gaps. Moreover, at electrode gaps L > 2.5 cm, the positive-ion (and electron) density and the light emission drop monotonically in the oxygen discharge upon increasing L, whereas they rise (after an initial drop) in the argon case. At resonance gap the electronegativity reaches its maximum due to the BRH. All these experimental observations are explained by PIC/MCC simulations, which show that in the oxygen discharge the bulk electric field becomes quite strong and is out of phase with the sheath field. Therefore, it retards the resonance electrons when traversing the bulk, resulting in a suppressed BRH. Both experiment and simulation results show that this effect becomes more pronounced at lower high-frequency power, when the discharge mode changes from electropositive to electronegative. In a pure oxygen discharge, the BRH is suppressed with increasing pressure and almost diminishes at 12 Pa. Finally, the driving frequency significantly affects the BRH, because it determines the phase relation between bulk electric field and sheath electric field.
	Address
	Corporate Author				Thesis
	Publisher	Institute of Physics	Place of Publication	Bristol	Editor
	Language		Wos	000317275400014	Publication Date	2013-03-18
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0963-0252;1361-6595;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.302	Times cited	20	Open Access
	Notes				Approved	Most recent IF: 3.302; 2013 IF: 3.056
	Call Number	UA @ lucian @ c:irua:106534			Serial	911
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	Author	Oleshko, V.P.; Gijbels, R.; Amelinckx, S.
	Title	Electron microscopy, nanoscopy, and scanning micro- and nanoanalysis			Type	H1 Book chapter
	Year	2013	Publication		Abbreviated Journal
	Volume		Issue		Pages	1-44
	Keywords	H1 Book chapter; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher	Wiley	Place of Publication	Chichester	Editor
	Language		Wos		Publication Date	0000-00-00
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN		ISBN	9780470027318	Additional Links	UA library record
	Impact Factor		Times cited		Open Access
	Notes				Approved	Most recent IF: NA
	Call Number	UA @ lucian @ c:irua:107031			Serial	957
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	Author	Delabie, A.; Jayachandran, S.; Caymax, M.; Loo, R.; Maggen, J.; Pourtois, G.; Douhard, B.; Conard, T.; Meersschaut, J.; Lenka, H.; Vandervorst, W.; Heyns, M.;
	Title	Epitaxial chemical vapor deposition of silicon on an oxygen monolayer on Si(100) substrates			Type	A1 Journal article
	Year	2013	Publication	ECS solid state letters	Abbreviated Journal	Ecs Solid State Lett
	Volume	2	Issue	11	Pages	P104-P106
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Crystalline superlattices consisting of alternating periods of Si layers and O-atomic layers are potential new channel materials for scaled CMOS devices. In this letter, we investigate Chemical Vapor Deposition (CVD) for the controlled deposition of O-atoms with O-3 as precursor on Si(100) substrates and Si epitaxy on the O-layer. The O-3 reaction at 50 degrees C on the H-terminated Si results in the formation of Si-OH and/or Si-O-Si-H surface species with monolayer O-content. Defect-free epitaxial growth of Si on an O-layer containing 6.4E+14 O-atoms/cm(2) is achieved from SiH4 at 500 degrees C. (C) 2013 The Electrochemical Society. All rights reserved.
	Address
	Corporate Author				Thesis
	Publisher	Electrochemical society	Place of Publication	Pennington (N.J.)	Editor
	Language		Wos	000324582600006	Publication Date	2013-09-06
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2162-8742;2162-8750;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	1.184	Times cited	12	Open Access
	Notes				Approved	Most recent IF: 1.184; 2013 IF: 0.781
	Call Number	UA @ lucian @ c:irua:111208			Serial	1070
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	Author	Van Laer, K.; Tinck, S.; Samara, V.; de Marneffe, J.F.; Bogaerts, A.
	Title	Etching of low-k materials for microelectronics applications by means of a N₂/H₂ plasma : modeling and experimental investigation			Type	A1 Journal article
	Year	2013	Publication	Plasma sources science and technology	Abbreviated Journal	Plasma Sources Sci T
	Volume	22	Issue	2	Pages	025011-25019
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	In this paper, we investigate the etch process of so-called low-k organic material by means of a N2/H2 capacitively coupled plasma, as applied in the micro-electronics industry for the manufacturing of computer chips. In recent years, such an organic material has emerged as a possible alternative for replacing bulk SiO2 as a dielectric material in the back-end-of-line, because of the smaller parasitic capacity between adjacent conducting lines, and thus a faster propagation of the electrical signals throughout the chip. Numerical simulations with a hybrid plasma model, using an extensive plasma and surface chemistry set, as well as experiments are performed, focusing on the plasma properties as well as the actual etching process, to obtain a better insight into the underlying mechanisms. Furthermore, the effects of gas pressure, applied power and gas composition are investigated to try to optimize the etch process. In general, the plasma density reaches a maximum near the wafer edge due to the so-called 'edge effect'. As a result, the etch rate is not uniform but will also reach its maximum near the wafer edge. The pressure seems not to have a big effect. A higher power increases the etch rate, but the uniformity becomes (slightly) worse. The gas mixing ratio has no significant effect on the etch process, except when a pure H2 or N2 plasma is used, illustrating the synergistic effects of a N2/H2 plasma. In fact, our calculations reveal that the N2/H2 plasma entails an ion-enhanced etch process. The simulation results are in reasonable agreement with the experimental values. The microscopic etch profile shows the desired anisotropic shape under all conditions under study.
	Address
	Corporate Author				Thesis
	Publisher	Institute of Physics	Place of Publication	Bristol	Editor
	Language		Wos	000317275400013	Publication Date	2013-03-18
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0963-0252;1361-6595;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.302	Times cited	13	Open Access
	Notes				Approved	Most recent IF: 3.302; 2013 IF: 3.056
	Call Number	UA @ lucian @ c:irua:106654			Serial	1084
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	Author	Neyts, E.C.; van Duin, A.C.T.; Bogaerts, A.
	Title	Formation of single layer graphene on nickel under far-from-equilibrium high flux conditions			Type	A1 Journal article
	Year	2013	Publication	Nanoscale	Abbreviated Journal	Nanoscale
	Volume	5	Issue	16	Pages	7250-7255
	Keywords	A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	We investigate the theoretical possibility of single layer graphene formation on a nickel surface at different substrate temperatures under far-from-equilibrium high precursor flux conditions, employing state-of-the-art hybrid reactive molecular dynamics/uniform acceptance force bias Monte Carlo simulations. It is predicted that under these conditions, the formation of a single layer graphene-like film may proceed through a combined depositionsegregation mechanism on a nickel substrate, rather than by pure surface segregation as is typically observed for metals with high carbon solubility. At 900 K and above, nearly continuous graphene layers are obtained. These simulations suggest that single layer graphene deposition is theoretically possible on Ni under high flux conditions.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Cambridge	Editor
	Language		Wos	000322315600019	Publication Date	2013-04-26
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2040-3364;2040-3372;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	7.367	Times cited	25	Open Access
	Notes				Approved	Most recent IF: 7.367; 2013 IF: 6.739
	Call Number	UA @ lucian @ c:irua:109249			Serial	1264
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	Author	Aerts, R.; Tu, X.; Van Gaens, W.; Whitehead, J.C.; Bogaerts, A.
	Title	Gas purification by nonthermal plasma : a case study of ethylene			Type	A1 Journal article
	Year	2013	Publication	Environmental science and technology	Abbreviated Journal	Environ Sci Technol
	Volume	47	Issue	12	Pages	6478-6485
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	The destruction of ethylene in a dielectric barrier discharge plasma is investigated by the combination of kinetic modeling and experiments, as a case study for plasma-based gas purification. The influence of the specific energy deposition on the removal efficiency and the selectivity toward CO and CO2 is studied for different concentrations of ethylene. The model allows the identication of the destruction pathway in dry and humid air. The latter is found to be mainly initiated by metastable N2 molecules, but the further destruction steps are dominated by O atoms and OH radicals. Upon increasing air humidity, the removal efficiency drops by ±15% (from 85% to 70%), but the selectivity toward CO and CO2 stays more or less constant at 60% and 22%, respectively. Beside CO and CO2, we also identified acetylene, formaldehyde, and water as byproducts of the destruction process, with concentrations of 1606 ppm, 15033 ppm, and 185 ppm in humid air (with 20% RH), respectively. Finally, we investigated the byproducts generated by the humid air discharge itself, which are the greenhouse gases O3, N2O, and the toxic gas NO2.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Easton, Pa	Editor
	Language		Wos	000320749000051	Publication Date	2013-05-15
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0013-936X;1520-5851;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	6.198	Times cited	56	Open Access
	Notes				Approved	Most recent IF: 6.198; 2013 IF: 5.481
	Call Number	UA @ lucian @ c:irua:108743			Serial	1319
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	Author	Zhao, S.-X.; Gao, F.; Wang, Y.-N.; Bogaerts, A.
	Title	Gas ratio effects on the Si etch rate and profile uniformity in an inductively coupled Ar/CF₄ plasma			Type	A1 Journal article
	Year	2013	Publication	Plasma sources science and technology	Abbreviated Journal	Plasma Sources Sci T
	Volume	22	Issue	1	Pages	015017-15018
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	In this work, a hybrid model is used to investigate the effect of different gas ratios on the Si etching and polymer film deposition characteristics in an Ar/CF4 inductively coupled plasma. The influence of the surface processes on the bulk plasma properties is studied, and also the spatial characteristics of important gas phase and etched species. The densities of F and CF2 decrease when the surface module is included in the simulations, due to the species consumption caused by etching and polymer deposition. The influence of the surface processes on the bulk plasma depends on the Ar/CF4 gas ratio. The deposited polymer becomes thicker at high CF4 content because of more abundant CFx radicals. As a result of the competition between the polymer thickness and the F flux, the etch rate first increases and then decreases upon increasing the CF4 content. The electron properties, more specifically the electron density profile, affect the Si etch characteristics substantially by determining the radical density and flux profiles. In fact, the radial profile of the etch rate is more uniform at low CF4 content since the electron density has a smooth distribution. At high CF4 content, the etch rate is less uniform with a minimum halfway along the wafer radius, because the electron density distribution is more localized. Therefore, our calculations predict that it is better to work at relatively high Ar/CF4 gas ratios, in order to obtain high etch rate and good profile uniformity for etch applications. This, in fact, corresponds to the typical experimental etch conditions in Ar/CF4 gas mixtures as found in the literature, where Ar is typically present at a much higher concentration than CF4.
	Address
	Corporate Author				Thesis
	Publisher	Institute of Physics	Place of Publication	Bristol	Editor
	Language		Wos	000314966300022	Publication Date	2012-12-20
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0963-0252;1361-6595;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.302	Times cited	11	Open Access
	Notes				Approved	Most recent IF: 3.302; 2013 IF: 3.056
	Call Number	UA @ lucian @ c:irua:102583			Serial	1320
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	Author	Zhang, Q.-Z.; Liu, Y.-X.; Jiang, W.; Bogaerts, A.; Wang, Y.-N.
	Title	Heating mechanism in direct current superposed single-frequency and dual-frequency capacitively coupled plasmas			Type	A1 Journal article
	Year	2013	Publication	Plasma sources science and technology	Abbreviated Journal	Plasma Sources Sci T
	Volume	22	Issue	2	Pages	025014-25018
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	In this work particle-in-cell/Monte Carlo collision simulations are performed to study the heating mechanism and plasma characteristics in direct current (dc) superposed radio-frequency (RF) capacitively coupled plasmas, operated both in single-frequency (SF) and dual-frequency (DF) regimes. An RF (60/2 MHz) source is applied on the bottom electrode to sustain the discharge, and a dc source is fixed on the top electrode. The heating mechanism appears to be very different in dc superposed SF and DF discharges. When only a single source of 60 MHz is applied, the plasma bulk region is reduced by the dc source, thus the ionization rate and hence the electron density decrease with rising dc voltage. However, when a DF source of 60 and 2 MHz is applied, the electron density can increase upon addition of a dc voltage, depending on the gap length and applied dc voltage. This is explained from the spatiotemporal ionization rates in the DF discharge. In fact, a completely different behavior is observed for the ionization rate in the two half-periods of the LF source. In the first LF half-period, the situation resembles the dc superposed SF discharge, and the reduced plasma bulk region due to the negative dc bias results in a very small effective discharge area and a low ionization rate. On the other hand, in the second half-period, the negative dc bias is to some extent counteracted by the LF voltage, and the sheath close to the dc electrode becomes particularly thin. Consequently, the amplitude of the high-frequency sheath oscillations at the top electrode is largely enhanced, while the LF sheath at the bottom electrode is in its expanding phase and can thus well confine the high-energy electrons. Therefore, the ionization rate increases considerably in this second LF half-period. Furthermore, in addition to the comparison between SF and DF discharges and the effect of gap length and dc voltage, the effect of secondary electrons is examined.
	Address
	Corporate Author				Thesis
	Publisher	Institute of Physics	Place of Publication	Bristol	Editor
	Language		Wos	000317275400016	Publication Date	2013-03-28
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0963-0252;1361-6595;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.302	Times cited	9	Open Access
	Notes				Approved	Most recent IF: 3.302; 2013 IF: 3.056
	Call Number	UA @ lucian @ c:irua:106877			Serial	1413
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	Author	Snoeckx, R.; Setareh, M.; Aerts, R.; Simon, P.; Maghari, A.; Bogaerts, A.
	Title	Influence of N₂ concentration in a CH₄/N₂ dielectric barrier discharge used for CH₄ conversion into H₂			Type	A1 Journal article
	Year	2013	Publication	International journal of hydrogen energy	Abbreviated Journal	Int J Hydrogen Energ
	Volume	38	Issue	36	Pages	16098-16120
	Keywords	A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	We present a combined study of experimental and computational work for a dielectric barrier discharge (DBD) used for CH4 conversion into H2. More specifically, we investigated the influence of N2 as an impurity (150,000 ppm) and as additive gas (199%) on the CH4 conversion and H2 yield. For this purpose, a zero-dimensional chemical kinetics model is applied to study the plasma chemistry. The calculated conversions and yields for various gas mixing ratios are compared to the obtained experimental values, and good agreement is achieved. The study reveals the significance of the View the MathML source and View the MathML source metastable states for the CH4 conversion into H2, based on a kinetic analysis of the reaction chemistry.
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	Corporate Author				Thesis
	Publisher		Place of Publication	Oxford	Editor
	Language		Wos	000327904500027	Publication Date	2013-10-23
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0360-3199;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.582	Times cited	40	Open Access
	Notes				Approved	Most recent IF: 3.582; 2013 IF: 2.930
	Call Number	UA @ lucian @ c:irua:111372			Serial	1642
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