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	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.
	Address
	Corporate Author				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
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	Author	Scalise, E.; Houssa, M.; Pourtois, G.; Afanas'ev, V.V.; Stesmans, A.
	Title	Structural and vibrational properties of amorphous GeO₂ from first-principles			Type	A1 Journal article
	Year	2011	Publication	Applied physics letters	Abbreviated Journal	Appl Phys Lett
	Volume	98	Issue	20	Pages	202110,1-202110,3
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	The structural and vibrational properties of amorphous germanium oxide (a-GeO<sub>2</sub>) are investigated using first-principles calculations based on density functional theory. We first generate an a-GeO<sub>2</sub> structure by first-principles molecular dynamics and analyze its structural properties. The vibrational spectra is then calculated within a density-functional approach. Both static and dynamic properties are in good agreement with experimental data. We next generate defects in our structure (oxygen vacancies with several density and charge states) and consider the most stable atomic configurations, focusing on the vibrational features of threefold coordinated O and divalent Ge centers.
	Address
	Corporate Author				Thesis
	Publisher	American Institute of Physics	Place of Publication	New York, N.Y.	Editor
	Language		Wos	000290812100038	Publication Date	2011-05-20
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0003-6951;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.411	Times cited	226	Open Access
	Notes				Approved	Most recent IF: 3.411; 2011 IF: 3.844
	Call Number	UA @ lucian @ c:irua:90222			Serial	3202
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	Author	Eckert, M.; Mortet, V.; Zhang, L.; Neyts, E.; Verbeeck, J.; Haenen, ken; Bogaerts, A.
	Title	Theoretical investigation of grain size tuning during prolonged bias-enhanced nucleation			Type	A1 Journal article
	Year	2011	Publication	Chemistry of materials	Abbreviated Journal	Chem Mater
	Volume	23	Issue	6	Pages	1414-1423
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	In this paper, the effects of prolonged bias-enhanced nucleation (prolonged BEN) on the growth mechanisms of diamond are investigated by molecular dynamics (MD) and combined MD-Metropolis Monte Carlo (MD-MMC) simulations. First, cumulative impacts of CxHy+ and Hx+ on an a-C:H/nanodiamond composite were simulated; second, nonconsecutive impacts of the dominant ions were simulated in order to understand the observed phenomena in more detail. As stated in the existing literature, the growth of diamond structures during prolonged BEN is a process that takes place below the surface of the growing film. The investigation of the penetration behavior of CxHy+ and Hx+ species shows that the carbon-containing ions remain trapped within this amorphous phase where they dominate mechanisms like precipitation of sp3 carbon clusters. The H+ ions, however, penetrate into the crystalline phase at high bias voltages (>100 V), destroying the perfect diamond structure. The experimentally measured reduction of grain sizes at high bias voltage, reported in the literature, might thus be related to penetrating H+ ions. Furthermore, the CxHy+ ions are found to be the most efficient sputtering agents, preventing the build up of defective material.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Washington, D.C.	Editor
	Language		Wos	000288291400011	Publication Date	2011-02-23
	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	9	Open Access
	Notes	Iwt; Fwo; Esteem 026019; Iap			Approved	Most recent IF: 9.466; 2011 IF: 7.286
	Call Number	UA @ lucian @ c:irua:87642			Serial	3605
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	Author	Georgieva, V.; Voter, A.F.; Bogaerts, A.
	Title	Understanding the surface diffusion processes during magnetron sputter-deposition of complex oxide Mg-Al-O thin films			Type	A1 Journal article
	Year	2011	Publication	Crystal growth & design	Abbreviated Journal	Cryst Growth Des
	Volume	11	Issue	6	Pages	2553-2558
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	It is known that film structure may change dramatically with the extent of surface diffusion during the film growth process. In the present work, surface diffusion, induced thermally or activated by energetic impacts, is investigated theoretically under conditions appropriate for magnetron sputter-deposition of MgAlO thin films with varying stoichiometry. The distribution of surface diffusion energy barriers available to the system was determined for each stoichiometry, which allowed assessing in a qualitative way how much surface diffusion will take place on the time scale available between deposition events. The activation energy barriers increase with the Al concentration in the film, and therefore, the surface diffusion rates in the time frame of typical deposition rates drop, which can explain the decrease in crystallinity in the film structure and the transition to amorphous structure. The deposition process and the immediate surface diffusion enhanced by the energetic adatoms are simulated by means of a molecular dynamics model. The longer-time thermal surface diffusion and the energy landscape are studied by the temperature accelerated dynamics method, applied in an approximate way. The surface diffusion enhanced by the energetic impacts appears to be very important for the film structure in the low-temperature deposition regime.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000291074600068	Publication Date	2011-04-11
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1528-7483;1528-7505;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.055	Times cited	14	Open Access
	Notes				Approved	Most recent IF: 4.055; 2011 IF: 4.720
	Call Number	UA @ lucian @ c:irua:89566			Serial	3806
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	Author	Simon, P.; Bogaerts, A.
	Title	Vibrational level population of nitrogen impurities in low-pressure argon glow discharges			Type	A1 Journal article
	Year	2011	Publication	Journal of analytical atomic spectrometry	Abbreviated Journal	J Anal Atom Spectrom
	Volume	26	Issue	4	Pages	804-810
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	The vibrational level populations of the electronic ground state of the nitrogen molecule have been calculated for typical glow discharge conditions in argonnitrogen mixtures with nitrogen concentrations between 0.1 and 1%. Stationary solutions of the master equations of the vibrational levels have been obtained using numerical methods. The main mechanisms responsible for the population and depopulation of the vibrational levels, and for the overall shape of the vibrational distribution function are pointed out. It has been found that vibrationvibration collisions play only a minor role and therefore the population of the vibrational levels is basically determined by the electron temperature.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	London	Editor
	Language		Wos	000288703300012	Publication Date	2010-12-07
	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	6	Open Access
	Notes				Approved	Most recent IF: 3.379; 2011 IF: 3.220
	Call Number	UA @ lucian @ c:irua:87530			Serial	3842
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	Author	Goux, L.; Fantini, A.; Govoreanu, B.; Kar, G.; Clima, S.; Chen, Y.-Y.; Degraeve, R.; Wouters, D.J.; Pourtois, G.; Jurczak, M.
	Title	Asymmetry and switching phenomenology in TiN\ (Al₂O₃) \ HfO₂ \ Hf systems			Type	A1 Journal article
	Year	2012	Publication	ECS solid state letters	Abbreviated Journal	Ecs Solid State Lett
	Volume	1	Issue	4	Pages	63-65
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	In this letter, we address the bipolar resistive switching phenomenology in scaled TiN\HfO2\Hf cells. By means of stack engineering using a thin Al2O3 layer inserted either at the TiN\HfO2 or at the Hf\HfO2 interface, we demonstrate that the reset operation takes place close to the TiNanode. Due to the increase of the oxygen-vacancy profile from the TiN to the Hf interface, the filament-confining and wide band-gap Al2O3 layer should indeed be engineered at the interface with the TiN electrode in order to further improve the switching control and to allow reaching larger state resistances. (C) 2012 The Electrochemical Society. [DOI: 10.1149/2.003204ssl] All rights reserved.
	Address
	Corporate Author				Thesis
	Publisher	Electrochemical society	Place of Publication	Pennington (N.J.)	Editor
	Language		Wos	000318340300005	Publication Date	2012-08-23
	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	11	Open Access
	Notes				Approved	Most recent IF: 1.184; 2012 IF: NA
	Call Number	UA @ lucian @ c:irua:108530			Serial	160
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	Author	Yusupov, M.; Neyts, E.C.; Khalilov, U.; Snoeckx, R.; van Duin, A.C.T.; Bogaerts, A.
	Title	Atomic-scale simulations of reactive oxygen plasma species interacting with bacterial cell walls			Type	A1 Journal article
	Year	2012	Publication	New journal of physics	Abbreviated Journal	New J Phys
	Volume	14	Issue	9	Pages	093043
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	In recent years there has been growing interest in the use of low-temperature atmospheric pressure plasmas for biomedical applications. Currently, however, there is very little fundamental knowledge regarding the relevant interaction mechanisms of plasma species with living cells. In this paper, we investigate the interaction of important plasma species, such as O3, O2 and O atoms, with bacterial peptidoglycan (or murein) by means of reactive molecular dynamics simulations. Specifically, we use the peptidoglycan structure to model the gram-positive bacterium Staphylococcus aureus murein. Peptidoglycan is the outer protective barrier in bacteria and can therefore interact directly with plasma species. Our results demonstrate that among the species mentioned above, O3 molecules and especially O atoms can break important bonds of the peptidoglycan structure (i.e. CO, CN and CC bonds), which subsequently leads to the destruction of the bacterial cell wall. This study is important for gaining a fundamental insight into the chemical damaging mechanisms of the bacterial peptidoglycan structure on the atomic scale.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Bristol	Editor
	Language		Wos	000309393400001	Publication Date	2012-09-27
	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	47	Open Access
	Notes				Approved	Most recent IF: 3.786; 2012 IF: 4.063
	Call Number	UA @ lucian @ c:irua:101014			Serial	189
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	Author	Aghaei, M.; Lindner, H.; Bogaerts, A.
	Title	Effect of a mass spectrometer interface on inductively coupled plasma characteristics : a computational study			Type	A1 Journal article
	Year	2012	Publication	Journal of analytical atomic spectrometry	Abbreviated Journal	J Anal Atom Spectrom
	Volume	27	Issue	4	Pages	604-610
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	An inductively coupled plasma connected to a mass spectrometer interface (sampling cone) is computationally investigated. Typical plasma characteristics, such as gas flow velocity, plasma temperature and electron density, are calculated in two dimensions (cylindrical symmetry) and compared with and without a mass spectrometer sampling interface. The results obtained from our model compare favorably with experimental data reported in the literature. A dramatic increase in the plasma velocity is reported in the region close to the interface. Furthermore, a cooled metal interface lowers the plasma temperature and electron density on the axial channel very close to the sampling cone but the corresponding values in the off axial regions are increased. Therefore, the effect of the interface strongly depends on the measurement position. It is shown that even a small shift from the actual position of the sampler leads to a considerable change of the results.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	London	Editor
	Language		Wos	000301496700005	Publication Date	2012-02-22
	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	18	Open Access
	Notes				Approved	Most recent IF: 3.379; 2012 IF: 3.155
	Call Number	UA @ lucian @ c:irua:97386			Serial	791
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	Author	Liu, Y.-X.; Zhang, Q.-Z.; Liu, J.; Song, Y.-H.; Bogaerts, A.; Wang, Y.-N.
	Title	Effect of bulk electric field reversal on the bounce resonance heating in dual-frequency capacitively coupled electronegative plasmas			Type	A1 Journal article
	Year	2012	Publication	Applied physics letters	Abbreviated Journal	Appl Phys Lett
	Volume	101	Issue	11	Pages	114101
	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 and argon has been studied by different experimental methods. In comparison with the electropositive argon discharge, the BRH in an electronegative discharge occurs at larger electrode gaps. Kinetic particle simulations reveal 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 resonant electrons when traversing the bulk, resulting in a suppressed BRH. This effect becomes more pronounced at lower high-frequency power, when the discharge mode changes from electropositive to electronegative.
	Address
	Corporate Author				Thesis
	Publisher	American Institute of Physics	Place of Publication	New York, N.Y.	Editor
	Language		Wos	000309329300094	Publication Date	2012-09-10
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0003-6951;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.411	Times cited	26	Open Access
	Notes				Approved	Most recent IF: 3.411; 2012 IF: 3.794
	Call Number	UA @ lucian @ c:irua:100637			Serial	802
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	Author	Zhao, S.-X.; Gao, F.; Wang, Y.-N.; Bogaerts, A.
	Title	The effect of F₂ attachment by low-energy electrons on the electron behaviour in an Ar/CF₄ inductively coupled plasma			Type	A1 Journal article
	Year	2012	Publication	Plasma sources science and technology	Abbreviated Journal	Plasma Sources Sci T
	Volume	21	Issue	2	Pages	025008-025008,13
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	The electron behaviour in an Ar/CF4 inductively coupled plasma is investigated by a Langmuir probe and a hybrid model. The simulated and measured results include electron density, temperature and electron energy distribution function for different values of Ar/CF4 ratio, coil power and gas pressure. The hybrid plasma equipment model simulations show qualitative agreement with experiment. The effect of F2 electron attachment on the electron behaviour is explored by comparing two sets of data based on different F atom boundary conditions. It is demonstrated that electron attachment at F2 molecules is responsible for the depletion of low-energy electrons, causing a density decrease as well as a temperature increase when CF4 is added to an Ar plasma.
	Address
	Corporate Author				Thesis
	Publisher	Institute of Physics	Place of Publication	Bristol	Editor
	Language		Wos	000302779400022	Publication Date	2012-03-12
	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	23	Open Access
	Notes				Approved	Most recent IF: 3.302; 2012 IF: 2.515
	Call Number	UA @ lucian @ c:irua:96549			Serial	841
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	Author	Teodoru, S.; Kusano, Y.; Bogaerts, A.
	Title	The effect of O₂ in a humid O₂/N₂/NO_x gas mixture on NO_x and N₂O remediation by an atmospheric pressure dielectric barrier discharge			Type	A1 Journal article
	Year	2012	Publication	Plasma processes and polymers	Abbreviated Journal	Plasma Process Polym
	Volume	9	Issue	7	Pages	652-689
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	A numerical model for NxOy remediation in humid air plasma produced with a dielectric barrier discharge at atmospheric pressure is presented. Special emphasis is given to NO2 and N2O reduction with the decrease of O2 content in the feedstock gas. A detailed reaction mechanism including electronic and ionic processes, as well as the contribution of radicals and excited atomic/molecular species is proposed. The temporal evolution of the densities of NO, NO2 and N2O species, and some other by-products, is analyzed, and the major pathways for the NxOy remediation are discussed for one pulse. Subsequently, simulations are presented for a multi-pulses case, where three O2 contents are tested for optimization of the remediation process. It is found that when the gas mixture O2/N2/H2O/NOx has no initial O2 content, the best NOx and N2O remediation is achieved.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Weinheim	Editor
	Language		Wos	000306279500005	Publication Date	2012-03-14
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1612-8850;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.846	Times cited	24	Open Access
	Notes				Approved	Most recent IF: 2.846; 2012 IF: 3.730
	Call Number	UA @ lucian @ c:irua:100920			Serial	842
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	Author	Neyts, E.C.; Thijsse, B.J.; Mees, M.J.; Bal, K.M.; Pourtois, G.
	Title	Establishing uniform acceptance in force biased Monte Carlo simulations			Type	A1 Journal article
	Year	2012	Publication	Journal of chemical theory and computation	Abbreviated Journal	J Chem Theory Comput
	Volume	8	Issue	6	Pages	1865-1869
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Uniform acceptance force biased Monte Carlo (UFMC) simulations have previously been shown to be a powerful tool to simulate atomic scale processes, enabling one to follow the dynamical path during the simulation. In this contribution, we present a simple proof to demonstrate that this uniform acceptance still complies with the condition of detailed balance, on the condition that the characteristic parameter lambda = 1/2 and that the maximum allowed step size is chosen to be sufficiently small. Furthermore, the relation to Metropolis Monte Carlo (MMC) is also established, and it is shown that UFMC reduces to MMC by choosing the characteristic parameter lambda = 0 [Rao, M. et al. Mol. Phys. 1979, 37, 1773]. Finally, a simple example compares the UFMC and MMC methods.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000305092400002	Publication Date	2012-05-16
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1549-9618;1549-9626;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	5.245	Times cited	20	Open Access
	Notes				Approved	Most recent IF: 5.245; 2012 IF: 5.389
	Call Number	UA @ lucian @ c:irua:99090			Serial	1082
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	Author	Clima, S.; Chen, Y.Y.; Degraeve, R.; Mees, M.; Sankaran, K.; Govoreanu, B.; Jurczak, M.; De Gendt, S.; Pourtois, G.
	Title	First-principles simulation of oxygen diffusion in HfO_x : role in the resistive switching mechanism			Type	A1 Journal article
	Year	2012	Publication	Applied physics letters	Abbreviated Journal	Appl Phys Lett
	Volume	100	Issue	13	Pages	133102-133102,4
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Transition metal oxide-based resistor random access memory (RRAM) takes advantage of oxygen-related defects in its principle of operation. Since the change in resistivity of the material is controlled by the oxygen deficiency level, it is of major importance to quantify the kinetics of the oxygen diffusion, key factor for oxide stoichiometry. Ab initio accelerated molecular dynamics techniques are employed to investigate the oxygen diffusivity in amorphous hafnia (HfOx, x = 1.97, 1.0, 0.5). The computed kinetics is in agreement with experimental measurements. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.3697690]
	Address
	Corporate Author				Thesis
	Publisher	American Institute of Physics	Place of Publication	New York, N.Y.	Editor
	Language		Wos	000302230800060	Publication Date	2012-03-26
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0003-6951;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.411	Times cited	63	Open Access
	Notes				Approved	Most recent IF: 3.411; 2012 IF: 3.794
	Call Number	UA @ lucian @ c:irua:97786			Serial	1214
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	Author	Zhang, Y.-R.; Xu, X.; Bogaerts, A.; Wang, Y.-N.
	Title	Fluid simulation of the phase-shift effect in hydrogen capacitively coupled plasmas: 1 : transient behaviour of electrodynamics and power deposition			Type	A1 Journal article
	Year	2012	Publication	Journal of physics: D: applied physics	Abbreviated Journal	J Phys D Appl Phys
	Volume	45	Issue	1	Pages	015202-015202,11
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	A two-dimensional self-consistent fluid model coupled with the full set of Maxwell equations is established to investigate the phase-shift effect on the transient behaviour of electrodynamics and power deposition in a hydrogen capacitively coupled plasma. The effect has been examined at 13.56 MHz and 100 MHz, respectively, because of the different phase-shift modulation when the electromagnetic effects are dominant. The results indicate that the spatiotemporal distributions of the plasma characteristics obtained for various phase-shift cases are obviously different both in shape and especially in absolute values. Indeed, when the phase difference varies from 0 to π, there is an increase in the electron flux, thus the power deposition becomes more pronounced. At the frequency of 13.56 MHz, the axial electron flux in the bulk plasma becomes uniform along the z-axis, and the radial electron flux exhibits two peaks within one period at the reverse-phase case, whereas the oscillation is less pronounced at the in-phase case. Furthermore, in the very high frequency discharge, the radial electron flux is alternately positive and negative with four peaks during one period, and the ionization mainly occurs in the sheath region, due to the prominent power deposition there at a phase difference equal to π.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	London	Editor
	Language		Wos	000298290000011	Publication Date	2011-12-12
	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	57	Open Access
	Notes				Approved	Most recent IF: 2.588; 2012 IF: 2.528
	Call Number	UA @ lucian @ c:irua:92851			Serial	1230
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	Author	Zhang, Y.-R.; Xu, X.; Bogaerts, A.; Wang, Y.-N.
	Title	Fluid simulation of the phase-shift effect in hydrogen capacitively coupled plasmas: 2 : radial uniformity of the plasma characteristics			Type	A1 Journal article
	Year	2012	Publication	Journal of physics: D: applied physics	Abbreviated Journal	J Phys D Appl Phys
	Volume	45	Issue	1	Pages	015203-015203,13
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	A two-dimensional fluid model, including the full set of Maxwell equations, has been developed and applied to investigate the effect of a phase shift between two power sources on the radial uniformity of several plasma characteristics in a hydrogen capacitively coupled plasma. This study was carried out at various frequencies in the range 13.56200 MHz. When the frequency is low, at 13.56 MHz, the plasma density is characterized by an off-axis peak when both power sources are in-phase (phgr = 0), and the best radial uniformity is obtained at phgr = π. This trend can be explained because the radial nonuniformity caused by the electrostatic edge effect can be effectively suppressed by the phase-shift effect at a phase difference equal to π. When the frequency rises to 60 MHz, the plasma density profiles shift smoothly from edge-peaked over uniform to centre-peaked as the phase difference increases, due to the pronounced standing-wave effect, and the best radial uniformity is reached at phgr = 0.3π. At a frequency of 100 MHz, a similar behaviour is observed, except that the maximum of the plasma density moves again towards the radial edge at the reverse-phase case (phgr = π), because of the dominant skin effect. When the frequency is 200 MHz, the bulk plasma density increases significantly with increasing phase-shift values, and a better uniformity is obtained at phgr = 0.4π. This is because the density in the centre increases faster than at the radial edge as the phase difference rises, due to the increasing power deposition Pz in the centre and the decreasing power density Pr at the radial edge. As the phase difference increases to π, the maximum near the radial edge becomes obvious again. This is because the skin effect has a predominant influence on the plasma density under this condition, resulting in a high density at the radial edge. Moreover, the axial ion flux increases monotonically with phase difference, and exhibits similar profiles to the plasma density. The calculation results illustrate that the radial uniformity of the various plasma characteristics is strongly dependent on the applied frequency and the phase shift between both power sources, which is important to realize, for controlling the uniformity of the plasma etch and deposition processes.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	London	Editor
	Language		Wos	000298290000012	Publication Date	2011-12-12
	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	15	Open Access
	Notes				Approved	Most recent IF: 2.588; 2012 IF: 2.528
	Call Number	UA @ lucian @ c:irua:92852			Serial	1231
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	Author	Zhang, Y.-R.; Bogaerts, A.; Wang, Y.-N.
	Title	Fluid simulation of the phase-shift effect in Ar/CF₄ 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	48	Pages	485204
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	A two-dimensional self-consistent fluid model combined with the full set of Maxwell equations is employed to investigate an Ar/CF4 capacitively coupled plasma, focusing on the phase-shift effect on the plasma characteristics at various frequencies and gas mixture ratios. When the discharge is sustained by a single frequency at 13.56 MHz in an Ar/CF4 mixture with a ratio of 0.9/0.1, no obvious difference is detected between the electron densities obtained in the so-called electrostatic model (with only the static electric fields taken into account) and the electromagnetic model (which includes the electromagnetic effects). However, as the frequency increases to 60 and 100 MHz, the difference becomes distinct, due to the significant influence of the electromagnetic effects. The phase-shift effect on the plasma radial uniformity has also been investigated in a dual frequency discharge, i.e. when the top driven source is switched on with a phase difference phiv ranging from 0 to π, in the frequency range 13.56100 MHz. At low concentration of CF4 (10%), Ar+ ions are the major positive ions in the entire range of frequencies. When the frequency is low, i.e. 13.56 MHz, the Ar+ density exhibits an off-axis peak at phiv = 0 due to the edge effect, and a better uniformity caused by the phase-shift modulation is obtained at phiv = π. At 60 MHz, the Ar+ density varies from edge-peaked at phiv = 0 to uniform (i.e. at phiv = 0.53π), and finally at phiv = π, a broad maximum is observed at the centre due to the standing-wave effect. As the frequency increases to 100 MHz, the best radial uniformity is reached at 0.25π, and the maximum moves again towards the radial wall in the reverse-phase case (phiv = π) due to the dominant skin effect. When the frequency is fixed at 100 MHz, the phase-shift control shows a different behaviour at a high concentration of CF4. For instance, the ${\rm CF}_3
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	London	Editor
	Language		Wos	000311148300011	Publication Date	2012-11-06
	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	8	Open Access
	Notes				Approved	Most recent IF: 2.588; 2012 IF: 2.528
	Call Number	UA @ lucian @ c:irua:101754			Serial	1232
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	Author	Mortet, V.; Zhang, L.; Eckert, M.; D'Haen, J.; Soltani, A.; Moreau, M.; Troadec, D.; Neyts, E.; De Jaeger, J.C.; Verbeeck, J.; Bogaerts, A.; Van Tendeloo, G.; Haenen, K.; Wagner, P.
	Title	Grain size tuning of nanocrystalline chemical vapor deposited diamond by continuous electrical bias growth : experimental and theoretical study			Type	A1 Journal article
	Year	2012	Publication	Physica status solidi : A : applications and materials science	Abbreviated Journal	Phys Status Solidi A
	Volume	209	Issue	9	Pages	1675-1682
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	In this work, a detailed structural and spectroscopic study of nanocrystalline diamond (NCD) thin films grown by a continuous bias assisted CVD growth technique is reported. This technique allows the tuning of grain size and phase purity in the deposited material. The crystalline properties of the films are characterized by SEM, TEM, EELS, and Raman spectroscopy. A clear improvement of the crystalline structure of the nanograined diamond film is observed for low negative bias voltages, while high bias voltages lead to thin films consisting of diamond grains of only ∼10 nm nanometer in size, showing remarkable similarities with so-called ultrananocrystalline diamond. These layers arecharacterized by an increasing amount of sp2-bonded carbon content of the matrix in which the diamond grains are embedded. Classical molecular dynamics simulations support the observed experimental data, giving insight in the underlying mechanism for the observed increase in deposition rate with bias voltage. Furthermore, a high atomic concentration of hydrogen has been determined in these films. Finally, Raman scattering analyses confirm that the Raman line observed at ∼1150 cm−1 cannot be attributed to trans-poly-acetylene, which continues to be reported in literature, reassigning it to a deformation mode of CHx bonds in NCD.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000308942100009	Publication Date	2012-09-04
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1862-6300;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	1.775	Times cited	31	Open Access
	Notes	M.E. and E.N. acknowledge financial support from, respectively, the Institute for Promotion of Innovation through Science and Technology in Flanders (IWT), and the Research Foundation-Flanders (FWO). J.V. gratefully acknowledges financial support from the GOA project “XANES meets ELNES” of the research fund of the University of Antwerp. Calculation support was provided by the University of Antwerp through the core facility CALCUA. G.V.T. acknowledges the ERC grant COUNTATOMS. The work was also financially supported by the joint UAUHasseltMethusalem “NANO” network, the Research Programs G.0068.07 and G.0555.10N of the Research Foundation-Flanders (FWO), the IAP-P6/42 project “Quantum Effects in Clusters and Nanowires”, and by the EU FP7 through the Integrated Infrastructure Initiative “ESMI” (No. 262348), the Marie Curie ITN “MATCON” (PITN-GA-2009-238201), and the Collaborative Project “DINAMO” (No. 245122).			Approved	Most recent IF: 1.775; 2012 IF: 1.469
	Call Number	UA @ lucian @ c:irua:101516UA @ admin @ c:irua:101516			Serial	1364
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	Author	Khalilov, U.; Pourtois, G.; van Duin, A.C.T.; Neyts, E.C.
	Title	Hyperthermal oxidation of Si(100)2x1 surfaces : effect of growth temperature			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	15	Pages	8649-8656
	Keywords	A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Using reactive molecular dynamics simulations based on the ReaxFF potential, we studied the growth mechanism of ultrathin silica (SiO2) layers during hyperthermal oxidation as a function of temperature in the range 100-1300 K. Oxidation of Si(100){2 x 1} surfaces by both atomic and molecular oxygen was investigated for hyperthermal impact energies in the range of 1 to 5 eV. Two different growth mechanisms are found, corresponding to a low temperature oxidation and a high temperature one. The transition temperature between these mechanisms is estimated to be about 700 K. Also, the initial step of the Si oxidation process is analyzed in detail. Where possible, we validated our results with experimental and ab initio data, and good agreement was obtained. This study is important for the fabrication of silica-based devices in the micro- and nanoelectronics industry and, more specifically, for the fabrication of metal oxide semiconductor devices.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Washington, D.C.	Editor
	Language		Wos	000302924900035	Publication Date	2012-03-26
	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	32	Open Access
	Notes				Approved	Most recent IF: 4.536; 2012 IF: 4.814
	Call Number	UA @ lucian @ c:irua:98259			Serial	1542
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	Author	Aerts, R.; Martens, T.; Bogaerts, A.
	Title	Influence of vibrational states on CO₂ splitting by dielectric barrier discharges			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	44	Pages	23257-23273
	Keywords	A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	In this paper, the splitting of CO2 in a pulsed plasma system, such as a dielectric barrier discharge (DBD), is evaluated from a chemical point of view by means of numerical modeling. For this purpose, a chemical reaction set of CO2 in an atmospheric pressure plasma is developed, including the vibrational states of CO2, O2, and CO. The simulated pulses are matched to the conditions of a filament (or microdischarge) and repeated with intervals of 1 μs. The influence of vibrationally excited CO2 as well as other neutral species, ions, and electrons on the CO2 splitting is discussed. Our calculations predict that the electrons have the largest contribution to the CO2 splitting at the conditions under study, by electron impact dissociation. The contribution of vibrationally excited CO2 levels in the splitting of CO2 is found be 6.4%, when only considering one microdischarge pulse and its afterglow, but it can be much higher for consecutive discharge pulses, as is typical for a filamentary DBD, when the interpulse time is short enough and accumulation effects in the vibrationally excited CO2 densities can occur.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Washington, D.C.	Editor
	Language		Wos	000310769300012	Publication Date	2012-10-19
	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	112	Open Access
	Notes				Approved	Most recent IF: 4.536; 2012 IF: 4.814
	Call Number	UA @ lucian @ c:irua:101764			Serial	1659
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	Author	Neyts, E.C.; van Duin, A.C.T.; Bogaerts, A.
	Title	Insights in the plasma-assisted growth of carbon nanotubes through atomic scale simulations : effect of electric field			Type	A1 Journal article
	Year	2012	Publication	Journal of the American Chemical Society	Abbreviated Journal	J Am Chem Soc
	Volume	134	Issue	2	Pages	1256-1260
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Carbon nanotubes (CNTs) are nowadays routinely grown in a thermal CVD setup. State-of-the-art plasma-enhanced CVD (PECVD) growth, however, offers advantages over thermal CVD. A lower growth temperature and the growth of aligned freestanding single-walled CNTs (SWNTs) makes the technique very attractive. The atomic scale growth mechanisms of PECVD CNT growth, however, remain currently entirely unexplored. In this contribution, we employed molecular dynamics simulations to focus on the effect of applying an electric field on the SWNT growth process, as one of the effects coming into play in PECVD. Using sufficiently strong fields results in (a) alignment of the growing SWNTs, (b) a better ordering of the carbon network, and (c) a higher growth rate relative to thermal growth rate. We suggest that these effects are due to the small charge transfer occurring in the Ni/C system. These simulations constitute the first study of PECVD growth of SWNTs on the atomic level.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Washington, D.C.	Editor
	Language		Wos	000301084300086	Publication Date	2011-11-30
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0002-7863;1520-5126;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	13.858	Times cited	56	Open Access
	Notes				Approved	Most recent IF: 13.858; 2012 IF: 10.677
	Call Number	UA @ lucian @ c:irua:97163			Serial	1673
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	Author	Chen, Y.Y.; Pourtois, G.; Adelmann, C.; Goux, L.; Govoreanu, B.; Degreave, R.; Jurczak, M.; Kittl, J.A.; Groeseneken, G.; Wouters, D.J.
	Title	Insights into Ni-filament formation in unipolar-switching Ni/HfO₂/TiN resistive random access memory device			Type	A1 Journal article
	Year	2012	Publication	Applied physics letters	Abbreviated Journal	Appl Phys Lett
	Volume	100	Issue	11	Pages	113513-113513,4
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	In this letter, CMOS-compatible Ni/HfO2/TiN resistive random access memory stacks demonstrated attractive unipolar switching properties, showing >10(3) endurance and long retention at 150 degrees C. The Ni bottom electrode (BE) improved the switching yield over the NiSiPt BE. To better understand the unipolar forming mechanism, ab initio simulation and time of flight-secondary ion mass spectroscopy were utilized. Compared to the NiSiPt BE, Ni BE gives larger Ni diffusion in the HfO2 and lower formation enthalpy of Ni2+ species during electrical forming. Both the electrical and physical results supported a Ni-injection mechanism for the filament formation. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.3695078]
	Address
	Corporate Author				Thesis
	Publisher	American Institute of Physics	Place of Publication	New York, N.Y.	Editor
	Language		Wos	000302204900091	Publication Date	2012-03-17
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0003-6951;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.411	Times cited	29	Open Access
	Notes				Approved	Most recent IF: 3.411; 2012 IF: 3.794
	Call Number	UA @ lucian @ c:irua:98295			Serial	1674
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	Author	Aerts, R.; Tu, X.; De Bie, C.; Whitehead, J.C.; Bogaerts, A.
	Title	An investigation into the dominant reactions for ethylene destruction in non-thermal atmospheric plasmas			Type	A1 Journal article
	Year	2012	Publication	Plasma processes and polymers	Abbreviated Journal	Plasma Process Polym
	Volume	9	Issue	10	Pages	994-1000
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	A crucial step, which is still not well understood in the destruction of volatile organic compounds (VOCs) with low temperature plasmas, is the initiation of the process. Here, we present a kinetic model for the destruction of ethylene in low temperature plasmas that allows us to calculate the relative importance of all plasma species and their related reactions. Modifying the ethylene concentration and/or the SED had a major impact on the relative importance of the radicals (i.e., mainly atomic oxygen) and the metastable nitrogen (i.e., more specifically N2(equation image)) in the destruction process. Our results show that the direct destruction by electron impact reactions for ethylene can be neglected; however, we can certainly not neglect the influence of N2(equation image)).
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Weinheim	Editor
	Language		Wos	000309750300008	Publication Date	2012-07-30
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1612-8850;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.846	Times cited	46	Open Access
	Notes				Approved	Most recent IF: 2.846; 2012 IF: 3.730
	Call Number	UA @ lucian @ c:irua:101765			Serial	1727
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	Author	Neyts, E.; Mao, M.; Eckert, M.; Bogaerts, A.
	Title	Modeling aspects of plasma-enhanced chemical vapor deposition of carbon-based materials			Type	H1 Book chapter
	Year	2012	Publication		Abbreviated Journal
	Volume		Issue		Pages	245-290
	Keywords	H1 Book chapter; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher	CRC Press	Place of Publication	Boca Raton, Fla	Editor
	Language		Wos		Publication Date	0000-00-00
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN		ISBN	978-1-4398-6676-4	Additional Links	UA library record
	Impact Factor		Times cited		Open Access
	Notes				Approved	Most recent IF: NA
	Call Number	UA @ lucian @ c:irua:107843			Serial	2109
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	Author	Bogaerts, A.; Aerts, R.; Snoeckx, R.; Somers, W.; Van Gaens, W.; Yusupov, M.; Neyts, E.
	Title	Modeling of plasma and plasma-surface interactions for medical, environmental and nano applications			Type	A1 Journal article
	Year	2012	Publication	Journal of physics : conference series	Abbreviated Journal
	Volume	399	Issue		Pages	012011
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	In this paper, an overview is given of modeling investigations carried out in our research group for a better understanding of plasmas used for medical, environmental and nano applications. The focus is both on modeling the plasma chemistry and the plasma-surface interactions. The plasma chemistry provides the densities and fluxes of the important plasma species. This information can be used as input when modeling the plasma-surface interactions. The combination of plasma simulations and plasma – surface interaction simulations provides a more comprehensive understanding of the underlying processes for these applications.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Bristol	Editor
	Language		Wos	000312261700011	Publication Date	2012-11-26
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1742-6588;1742-6596;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor		Times cited	7	Open Access
	Notes				Approved	Most recent IF: NA
	Call Number	UA @ lucian @ c:irua:104727			Serial	2130
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	Author	Tinck, S.; Bogaerts, A.
	Title	Modeling SiH₄/O₂/Ar inductively coupled plasmas used for filling of microtrenches in shallow trench isolation (STI)			Type	A1 Journal article
	Year	2012	Publication	Plasma processes and polymers	Abbreviated Journal	Plasma Process Polym
	Volume	9	Issue	5	Pages	522-539
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Modeling results are presented to gain a better insight in the properties of a SiH4/O2/Ar inductively coupled plasma (ICP) and how it interacts with a silicon substrate (wafer), as applied in the microelectronics industry for the fabrication of electronic devices. The SiH4/O2/Ar ICP is used for the filling of microtrenches with isolating material (SiO2), as applied in shallow trench isolation (STI). In this article, a detailed reaction set that describes the plasma chemistry of SiH4/O2/Ar discharges as well as surface processes, such as sputtering, oxidation, and deposition, is presented. Results are presented on the plasma properties during the plasma enhanced chemical vapor deposition process (PECVD) for different gas ratios, as well as on the shape of the filled trenches and the surface compositions of the deposited layers. For the operating conditions under study it is found that the most important species accounting for deposition are SiH2, SiH3O, SiH3 and SiH2O, while SiH+2, SiH+3, O+2 and Ar+ are the dominant species for sputtering of the surface. By diluting the precursor gas (SiH4) in the mixture, the deposition rate versus sputtering rate can be controlled for a desired trench filling process. From the calculation results it is clear that a high deposition rate will result in undesired void formation during the trench filling, while a small deposition rate will result in undesired trench bottom and mask damage by sputtering. By varying the SiH4/O2 ratio, the chemical composition of the deposited layer will be influenced. However, even at the highest SiH4/O2 ratio investigated (i.e., 3.2:1; low oxygen content), the bulk deposited layer consists mainly of SiO2, suggesting that low-volatile silane species deposit first and subsequently become oxidized instead of being oxidized first in the plasma before deposition. Finally, it was found that the top surface of the deposited layer contained less oxygen due to preferential sputtering of O atoms, making the top layer more Si-rich. However, this effect is negligible at a SiH4/O2 ratio of 2:1 or lower.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Weinheim	Editor
	Language		Wos	000303858100010	Publication Date	2012-03-06
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1612-8850;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.846	Times cited	5	Open Access
	Notes				Approved	Most recent IF: 2.846; 2012 IF: 3.730
	Call Number	UA @ lucian @ c:irua:99127			Serial	2142
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	Author	Neyts, E.C.; Bogaerts, A.
	Title	Modeling the growth of SWNTs and graphene on the atomic scale			Type	A1 Journal article
	Year	2012	Publication	ECS transactions	Abbreviated Journal
	Volume	45	Issue	4	Pages	73-78
	Keywords	A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	The possibility of application of nanomaterials is determined by our ability to control the properties of the materials, which are ultimately determined by their structure and hence their growth processes. We employ hybrid molecular dynamics / Monte Carlo (MD/MC) simulations to explore the growth of SWNTs and graphene on nickel as a catalyst, with the specific goal of unraveling the growth mechanisms. While the general observations are in agreement with the literature, we find a number of interesting phenomena to be operative which are crucial for the growth, and which are not accessible by MD simulations alone due to the associated time scale. Specifically, we observe metal mediated healing and restructuring processes to take place, reorganizing the carbon network during the initial nucleation step. In the case of carbon nanotube growth, this leads to the growth of tubes with a determinable chirality. In the case of graphene formation, we find that graphene is only formed at temperatures above 700 K. These results are of importance for understanding the growth mechanisms of these carbon nanomaterials on the fundamental level.
	Address
	Corporate Author				Thesis
	Publisher	Electrochemical Society	Place of Publication	Pennington	Editor
	Language		Wos	000316890000008	Publication Date	2012-04-27
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1938-6737;1938-5862;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor		Times cited	2	Open Access
	Notes				Approved	Most recent IF: NA
	Call Number	UA @ lucian @ c:irua:108535			Serial	2144
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	Author	Khalilov, U.; Pourtois, G.; van Duin, A.C.T.; Neyts, E.C.
	Title	On the c-Si\mid a-SiO₂ interface in hyperthermal Si oxidation at room temperature			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	41	Pages	21856-21863
	Keywords	A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	The exact structure and properties of the Si vertical bar SiO2 interface are very important in microelectronics and photovoltaic devices such as metal-oxide-semiconductor field-effect transistors (MOSFETs) and solar cells. Whereas Si vertical bar SiO2 structures are traditionally produced by thermal oxidation, hyperthermal oxidation shows a number of promising advantages. However, the Si vertical bar SiO2 interface induced in hyperthermal Si oxidation has not been properly investigated yet. Therefore, in this work, the interface morphology and interfacial stresses during hyperthermal oxidation at room temperature are studied using reactive molecular dynamics simulations based on the ReaxFF potential. Interface thickness and roughness, as well as the bond length and bond angle distributions in the interface are discussed and compared with other models developed for the interfaces induced by traditional thermal oxidation. The formation of a compressive stress is observed. This compressive stress, which at the interface amounts about 2 GPa, significantly slows down the inward silica growth. This value is close to the experimental value in the Si vertical bar SiO2 interface obtained in traditional thermal oxidation.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Washington, D.C.	Editor
	Language		Wos	000309902100026	Publication Date	2012-09-26
	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	27	Open Access
	Notes				Approved	Most recent IF: 4.536; 2012 IF: 4.814
	Call Number	UA @ lucian @ c:irua:102167			Serial	2458
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	Author	Aghaei, M.; Lindner, H.; Bogaerts, A.
	Title	Optimization of operating parameters for inductively coupled plasma mass spectrometry : a computational study			Type	A1 Journal article
	Year	2012	Publication	Spectrochimica acta: part B : atomic spectroscopy	Abbreviated Journal	Spectrochim Acta B
	Volume	76	Issue		Pages	56-64
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	An inductively coupled plasma, connected to a mass spectrometer interface, is computationally investigated. The effect of pressure behind the sampler, injector gas flow rate, auxiliary gas flow rate, and applied power is studied. There seems to be an optimum range of injector gas flow rate for each setup which guaranties the presence and also a proper length of the central channel in the torch. Moreover, our modeling results show that for any specific purpose, it is possible to control that either only the central gas flow passes through the sampler orifice or that it is accompanied by the auxiliary gas flow. It was also found that depending on geometry, the variation of outgoing gas flow rate is much less than the variation of the injector gas flow rate and this causes a slightly higher pressure inside the torch. The general effect of increasing the applied power is a rise in the plasma temperature, which results in a higher ionization in the coil region. However, the negative effect is reducing the length of the cool central channel which is important to transfer the sample substances to the sampler. Using a proper applied power can enhance the efficiency of the system. Indeed, by changing the gas path lines, the power can control which flow (i.e., only from injector gas or also from the auxiliary gas) goes to the sampler orifice. Finally, as also reported from experiments in literature, the pressure behind the sampler has no dramatic effect on the plasma characteristics.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Oxford	Editor
	Language		Wos	000311008600008	Publication Date	2012-06-23
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0584-8547;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.241	Times cited	18	Open Access
	Notes				Approved	Most recent IF: 3.241; 2012 IF: 3.141
	Call Number	UA @ lucian @ c:irua:101356			Serial	2488
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	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.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	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
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	Author	Neyts, E.C.
	Title	PECVD growth of carbon nanotubes : from experiment to simulation			Type	A1 Journal article
	Year	2012	Publication	Journal of vacuum science and technology: B: micro-electronics processing and phenomena	Abbreviated Journal
	Volume	30	Issue	3	Pages	030803-030803,17
	Keywords	A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Nanostructured carbon materials show a tremendous variety in atomic structure, morphology, properties, and applications. As all properties are ultimately determined by the structure of the material, a thorough understanding of the growth mechanisms that give rise to the particular structure is critical. On many occasions, it has been shown that plasma enhanced growth can be strongly beneficial. This review will describe the authors current understanding of plasma enhanced growth of carbon nanotubes, the prototypical example of nanostructured carbon materials, as obtained from experiments, simulations, and modeling. Specific emphasis is put on where experiments and computational approaches correspond, and where they differ. Also, the current status on simulating PECVD growth of some other carbon nanomaterials is reviewed, including amorphous carbon, graphene, and metallofullerenes. Finally, computational challenges with respect to the simulation of PECVD growth are identified.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	New York, N.Y.	Editor
	Language		Wos	000305042000010	Publication Date	2012-04-16
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2166-2746;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor		Times cited	42	Open Access
	Notes				Approved	Most recent IF: NA
	Call Number	UA @ lucian @ c:irua:97166			Serial	2570
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