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	Author	Xiaoyan, S.; Zhang, Y.-R.; Wang, Y.-N.; He, J.-X.
	Title	Fluid simulation of the superimposed dual-frequency source effect in inductively coupled discharges			Type	A1 Journal article
	Year	2021	Publication	Physics Of Plasmas	Abbreviated Journal	Phys Plasmas
	Volume	28	Issue	11	Pages	113504-113510
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Superimposition of dual frequencies (DFs) is one of the methods used for controlling plasma distribution in an inductively coupled plasma (ICP) source. The effects of a superimposed DF on the argon plasma characteristics have been investigated using a two-dimensional self-consistent fluid model. When both currents are fixed at 6A, the plasma density drops with decrease in one of the source frequencies due to less efficient heating and the plasma uniformity improves significantly. Moreover, for ICP operated with superimposed DFs (i.e., 4.52MHz/13.56MHz and 2.26MHz/13.56MHz), the current source exhibits the same period as the low frequency (LF) component, and the plasma density is higher than that obtained at a single frequency (i.e., 4.52 and 2.26MHz) with the same total current of 12A. However, at superimposed current frequencies of 6.78MHz/13.56MHz, the plasma density is lower than that obtained at a single frequency of 6.78MHz due to the weaker negative azimuthal electric field between two positive maxima during one period of 6.78MHz. When the superimposed DF ICP operates at 2.26 and 13.56MHz, the rapid oscillations of the induced electric field become weaker during one period of 2.26MHz as the current ratio of 2.26MHz/13.56MHz rises from 24A/7 A to 30A/1 A, and the plasma density drops with the current ratio due to weakened electron heating. The uniformity of plasma increases due to sufficient diffusion under the low-density condition.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000760326100004	Publication Date	2021-11-19
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1070-664x	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor	2.115	Times cited		Open Access	Not_Open_Access
	Notes				Approved	Most recent IF: 2.115
	Call Number	UA @ admin @ c:irua:187245			Serial	7974
Permanent link to this record



	Author	Bogaerts, A.; Gijbels, R.
	Title	Modeling of metastable argon atoms in a direct current glow discharge			Type	A1 Journal article
	Year	1995	Publication	Physical review : A : atomic, molecular and optical physics	Abbreviated Journal	Phys Rev A
	Volume	52	Issue		Pages	3743-3751
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Lancaster, Pa	Editor
	Language		Wos	A1995TE17300053	Publication Date	2002-07-27
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1050-2947;1094-1622;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.808	Times cited	98	Open Access
	Notes				Approved	MATERIALS SCIENCE, MULTIDISCIPLINARY 96/271 Q2 #
	Call Number	UA @ lucian @ c:irua:12263			Serial	2129
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	Author	Lu, A.K.A.; Houssa, M.; Luisier, M.; Pourtois, G.
	Title	Impact of layer alignment on the behavior of MoS₂-ZrS₂ tunnel field-effect transistors : an ab initio study			Type	A1 Journal article
	Year	2017	Publication	Physical review applied	Abbreviated Journal	Phys Rev Appl
	Volume	8	Issue	3	Pages	034017
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Tunnel field-effect transistors based on van der Waals heterostructures are emerging device concepts for low-power applications, auguring sub-60 mV/dec subthreshold swing values. In these devices, the channel is built from a stack of several different two-dimensional materials whose nature allows tailoring the band alignments and enables a good electrostatic control of the device. In this work, we propose a theoretical study of the variability of the performances of a MoS2-ZrS2 tunnel field-effect transistor induced by fluctuations of the relative position or the orientation of the layers. Our results indicate that although a steep subthreshold slope (20 mV/dec) is achievable, fluctuations in the relative orientation of the ZrS2 layer with respect to the MoS2 one lead to a significant variability in the tunneling current by about one decade. This arises from changes in the orbital overlap between the layers and from the modulation of the transport direction.
	Address
	Corporate Author				Thesis
	Publisher	American Physical Society	Place of Publication	College Park, Md	Editor
	Language		Wos	000411460400001	Publication Date	2017-09-22
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2331-7019	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.808	Times cited	6	Open Access	OpenAccess
	Notes				Approved	Most recent IF: 4.808
	Call Number	UA @ lucian @ c:irua:146741			Serial	4785
Permanent link to this record



	Author	de de Meux, A.J.; Pourtois, G.; Genoe, J.; Heremans, P.
	Title	Defects in amorphous semiconductors : the case of amorphous indium gallium zinc oxide			Type	A1 Journal article
	Year	2018	Publication	Physical review applied	Abbreviated Journal	Phys Rev Appl
	Volume	9	Issue	9	Pages	054039
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Based on a rational classification of defects in amorphous materials, we propose a simplified model to describe intrinsic defects and hydrogen impurities in amorphous indium gallium zinc oxide (a-IGZO). The proposed approach consists of organizing defects into two categories: point defects, generating structural anomalies such as metal-metal or oxygen-oxygen bonds, and defects emerging from changes in the material stoichiometry, such as vacancies and interstitial atoms. Based on first-principles simulations, it is argued that the defects originating from the second group always act as perfect donors or perfect acceptors. This classification simplifies and rationalizes the nature of defects in amorphous phases. In a-IGZO, the most important point defects are metal-metal bonds (or small metal clusters) and peroxides (O-O single bonds). Electrons are captured by metal-metal bonds and released by the formation of peroxides. The presence of hydrogen can lead to two additional types of defects: metal-hydrogen defects, acting as acceptors, and oxygen-hydrogen defects, acting as donors. The impact of these defects is linked to different instabilities observed in a-IGZO. Specifically, the diffusion of hydrogen and oxygen is connected to positive-and negative-bias stresses, while negative-bias illumination stress originates from the formation of peroxides.
	Address
	Corporate Author				Thesis
	Publisher	American Physical Society	Place of Publication	College Park, Md	Editor
	Language		Wos	000433070900003	Publication Date	2018-05-25
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2331-7019	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.808	Times cited	7	Open Access	OpenAccess
	Notes				Approved	Most recent IF: 4.808
	Call Number	UA @ lucian @ c:irua:151497			Serial	5019
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	Author	Kosimov, D.P.; Dzhurakhalov, A.A.; Peeters, F.M.
	Title	Carbon clusters: from ring structures to nanographene			Type	A1 Journal article
	Year	2010	Publication	Physical review : B : condensed matter and materials physics	Abbreviated Journal	Phys Rev B
	Volume	81	Issue	19	Pages	195414,1-195414,12
	Keywords	A1 Journal article; Condensed Matter Theory (CMT); Integrated Molecular Plant Physiology Research (IMPRES); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	The lowest-energy configurations of Cn(n≤55) clusters are obtained using the energy-minimization technique with the conjugate gradient method where a modified Brenner potential is invoked to describe the carbon and hydrocarbon interaction. We found that the ground-state configuration consists of a single ring for small number of C atoms and multiring structures are found with increasing n, which can be in planar, bowl-like or caplike form. Contrary to previous predictions, the binding energy Eb does not show even-odd oscillations and only small jumps are found in the Eb(n) curve as a consequence of specific types of edges or equivalently the number of secondary atoms. We found that hydrogenation of the edge atoms may change the ground-state configuration of the nanocluster. In both cases we determined the magic clusters. Special attention is paid to trigonal and hexagonal shaped carbon clusters and to clusters having a graphenelike configuration. Trigonal clusters are never the ground state while hexagonal-shaped clusters are only the ground state when they have zigzag edges.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000278142000103	Publication Date	2010-05-10
	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	55	Open Access
	Notes	; This work was supported by the Belgian Science Policy (IAP) and the Flemish Science Foundation (FWO-V1). ;			Approved	Most recent IF: 3.836; 2010 IF: 3.774
	Call Number	UA @ lucian @ c:irua:83385			Serial	278
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	Author	Compemolle, S.; Pourtois, G.; Sorée, B.; Magnus, W.; Chibotaru, L.F.; Ceulemans, A.
	Title	Conductance of a copper-nanotube bundle interface: impact of interface geometry and wave-function interference			Type	A1 Journal article
	Year	2008	Publication	Physical review : B : condensed matter and materials physics	Abbreviated Journal	Phys Rev B
	Volume	77	Issue	19	Pages	193406,1-4
	Keywords	A1 Journal article; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Lancaster, Pa	Editor
	Language		Wos	000256971600032	Publication Date	2008-05-20
	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	8	Open Access
	Notes				Approved	Most recent IF: 3.836; 2008 IF: 3.322
	Call Number	UA @ lucian @ c:irua:70215			Serial	479
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	Author	Nishio, K.; Lu, A.K.A.; Pourtois, G.
	Title	Low-strain Si/O superlattices with tunable electronic properties : ab initio calculations			Type	A1 Journal article
	Year	2015	Publication	Physical review : B : condensed matter and materials physics	Abbreviated Journal	Phys Rev B
	Volume	91	Issue	91	Pages	165303
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	We propose that low-strain Si/O superlattices can be constructed by connecting reconstructed Si{001} surfaces by Si-O-Si bridges. Ab initio calculations show that our models are energetically more favorable than all the models proposed so far. The part of our Si/O superlattice model is experimentally accessible just by oxidizing a Si( 001) substrate. To complete our Si/O superlattice model, we propose a three-step method. We also explore the potential of our Si/O superlattice models for new materials used in future Si electronics. We find that the location of the channel where the carriers travel can be controlled between the interfaces and the Si layers by the insertion of O atoms into the Si-Si dimers. By revealing the origins of the interface electron and hole states, we find that similar interface states should be easily achieved for Si slabs and Si substrates. Interestingly, the interface electrons and holes have small effective masses in the direction parallel to the channel and large effective masses in the direction normal to the channel, which makes the Si/O superlattices attractive to be used for channel materials. We also find that the valley splitting of Si is enhanced by the formation of the Si/O/Si interfaces, which is ideal for developing Si-based qubits. Our findings open new perspectives to design and control the electronic properties of Si.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000352986700002	Publication Date	2015-04-16
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1098-0121;1550-235X;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.836	Times cited	6	Open Access
	Notes				Approved	Most recent IF: 3.836; 2015 IF: 3.736
	Call Number	c:irua:125998			Serial	1852
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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	Kosimov, D.P.; Dzhurakhalov, A.A.; Peeters, F.M.
	Title	Theoretical study of the stable states of small carbon clusters C_n (n=210)			Type	A1 Journal article
	Year	2008	Publication	Physical review : B : solid state	Abbreviated Journal	Phys Rev B
	Volume	78	Issue	23	Pages	235433,1-235433,8
	Keywords	A1 Journal article; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Both even- and odd-numbered neutral carbon clusters Cn (n=210) are systematically studied using the energy minimization method and the modified Brenner potential for the carbon-carbon interactions. Many stable configurations were found, and several new isomers are predicted. For the lowest energy stable configurations we obtained their binding energies and bond lengths. We found that for n5 the linear isomer is the most stable one while for n>5 the monocyclic isomer becomes the most stable. The latter was found to be regular for all studied clusters. The dependence of the binding energy for linear and cyclic clusters versus the cluster size n (n=210) is found to be in good agreement with several previous calculations, in particular with ab initio calculations as well as with experimental data for n=25.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Lancaster, Pa	Editor
	Language		Wos	000262245400119	Publication Date	2008-12-24
	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	35	Open Access
	Notes				Approved	Most recent IF: 3.836; 2008 IF: 3.322
	Call Number	UA @ lucian @ c:irua:76006			Serial	3613
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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	Sankaran, K.; Swerts, J.; Couet, S.; Stokbro, K.; Pourtois, G.
	Title	Oscillatory behavior of the tunnel magnetoresistance due to thickness variations in Ta vertical bar CoFe vertical bar MgO magnetic tunnel junctions : a first-principles study			Type	A1 Journal article
	Year	2016	Publication	Physical review B	Abbreviated Journal	Phys Rev B
	Volume	94	Issue	94	Pages	094424
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	To investigate the impact of both the CoFe ferromagnetic layer thickness and the capping paramagnetic layer on the tunnel magnetoresistance (TMR), we performed first-principles simulations on epitaxial magnetic tunnel junctions contacted with either CoFe or Ta paramagnetic capping layers. We observed a strong oscillation of the TMR amplitude with respect to the thickness of the ferromagnetic layer. The TMR is found to be amplified whenever the MgO spin tunnel barrier is thickened. Quantization of the electronic structure of the ferromagnetic layers is found to be at the origin of this oscillatory behavior. Metals such as Ta contacting the magnetic layer are found to enhance the amplitude of the oscillations due to the occurrence of an interface dipole. The latter drives the band alignment and tunes the nature of the spin channels that are active during the tunneling process. Subsequently, the regular transmission spin channels are modulated in the magnetic tunnel junction stack and other complex ones are being activated.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000383860700004	Publication Date	2016-09-20
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2469-9950;2469-9969;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.836	Times cited	4	Open Access
	Notes				Approved	Most recent IF: 3.836
	Call Number	UA @ lucian @ c:irua:137122			Serial	4468
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	Author	Dzhurakhalov, A.A.; Atanasov, I.; Hou, M.
	Title	Calculation of binary and ternary metallic immiscible clusters with icosahedral structures			Type	A1 Journal article
	Year	2008	Publication	Physical review : B : condensed matter and materials physics	Abbreviated Journal	Phys Rev B
	Volume		Issue		Pages	115415
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Recently, core-shell Ag-Co, Ag-Cu, and “onionlike” Cu-Co equilibrium configurations were predicted in the case of isolated face centered cubic (fcc) bimetallic clusters, and three shell onionlike configurations were predicted in the case of ternary metallic clusters with spherical and truncated octahedral morphologies. In the present paper, immiscible binary CuCo and ternary AgCuCo clusters with icosahedral structures are studied as functions of their size and composition. Clusters studied are formed by 13, 55, 147, 309, and 561 atoms corresponding to the five smallest possible closed shell icosahedral structures. An embedded atom model potential is used to describe their cohesion. Equilibrium configurations are investigated by means of Metropolis Monte Carlo free energy minimization in the (NPT) canonical ensemble. Most simulations are achieved at 10 and 300 K. The effect of temperature on segregation ordering is systematically investigated. Selected cases are used to identify the effect of size and composition on melting. In contrast with fcc clusters, homogeneous onionlike configurations of binary clusters are not predicted. When it is allowed by the composition, a complete outer shell is formed by Cu in binary Cu-Co clusters and by Ag in ternary Ag-Cu-Co clusters. Depending on temperature, Co may precipitate into decahedral groups under the Cu vertices of the icosahedra in binary clusters, while the Co-Cu configuration in ternary clusters drastically depends on the Ag coating. Despite the multicomponent character of the clusters and the immiscibility of the species forming them, for most compositions and sizes, equilibrium structures remain close to perfectly icosahedral at 10 K as well as at 300 K.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Lancaster, Pa	Editor
	Language		Wos	000254542800167	Publication Date	2008-03-11
	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	11	Open Access
	Notes				Approved	Most recent IF: 3.836; 2008 IF: 3.322
	Call Number	UA @ lucian @ c:irua:104033			Serial	4517
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	Author	de de Meux, A.J.; Pourtois, G.; Genoe, J.; Heremans, P.
	Title	Method to quantify the delocalization of electronic states in amorphous semiconductors and its application to assessing charge carrier mobility of p-type amorphous oxide semiconductors			Type	A1 Journal article
	Year	2018	Publication	Physical review B	Abbreviated Journal	Phys Rev B
	Volume	97	Issue	4	Pages	045208
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Amorphous semiconductors are usually characterized by a low charge carrier mobility, essentially related to their lack of long-range order. The development of such material with higher charge carrier mobility is hence challenging. Part of the issue comes from the difficulty encountered by first-principles simulations to evaluate concepts such as the electron effective mass for disordered systems since the absence of periodicity induced by the disorder precludes the use of common concepts derived from condensed matter physics. In this paper, we propose a methodology based on first-principles simulations that partially solves this problem, by quantifying the degree of delocalization of a wave function and of the connectivity between the atomic sites within this electronic state. We validate the robustness of the proposed formalism on crystalline and molecular systems and extend the insights gained to disordered/amorphous InGaZnO4 and Si. We also explore the properties of p-type oxide semiconductor candidates recently reported to have a low effective mass in their crystalline phases [G. Hautier et al., Nat. Commun. 4, 2292 (2013)]. Although in their amorphous phase none of the candidates present a valence band with delocalization properties matching those found in the conduction band of amorphous InGaZnO4, three of the seven analyzed materials show some potential. The most promising candidate, K2Sn2O3, is expected to possess in its amorphous phase a slightly higher hole mobility than the electron mobility in amorphous silicon.
	Address
	Corporate Author				Thesis
	Publisher	American Physical Society	Place of Publication	New York, N.Y	Editor
	Language		Wos	000423427600005	Publication Date	2018-01-25
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2469-9969; 2469-9950	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.836	Times cited	2	Open Access	OpenAccess
	Notes				Approved	Most recent IF: 3.836
	Call Number	UA @ lucian @ c:irua:149318			Serial	4943
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	Author	de Bleecker, K.; Bogaerts, A.; Goedheer, W.
	Title	Detailed modeling of hydrocarbon nanoparticle nucleation in acetylene discharges			Type	A1 Journal article
	Year	2006	Publication	Physical review : E : statistical physics, plasmas, fluids, and related interdisciplinary topics	Abbreviated Journal	Phys Rev E
	Volume	73	Issue	2	Pages	026405,1-16
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	The initial stage of nanoparticle formation and growth in radiofrequency acetylene (C2H2) plasmas is investigated by means of a self-consistent one-dimensional fluid model. A detailed chemical kinetic scheme, containing electron impact, ion-neutral, and neutral-neutral reactions, has been developed in order to predict the underlying dust growth mechanisms and the most important dust precursors. The model considers 41 different species (neutrals, radicals, ions, and electrons) describing hydrocarbons (CnHm) containing up to 12 carbon atoms. Possible routes for particle growth are discussed. Both positive and negative ion reaction pathways are considered, as consecutive anion- and cation-molecule reactions seem to lead to a fast build up of the carbon skeleton.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Lancaster, Pa	Editor
	Language		Wos	000235667700086	Publication Date	2006-03-10
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1539-3755;1550-2376;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.366	Times cited	89	Open Access
	Notes				Approved	Most recent IF: 2.366; 2006 IF: 2.438
	Call Number	UA @ lucian @ c:irua:56337			Serial	666
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	Author	Bogaerts, A.; Gijbels, R.
	Title	Effect of small amounts of hydrogen added to argon glow discharges: hybrid Monte-Carlo-fluid model			Type	A1 Journal article
	Year	2002	Publication	Physical review : E : statistical, nonlinear, and soft matter physics	Abbreviated Journal	Phys Rev E
	Volume	65	Issue		Pages	056402
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	A hybrid Monte Carlofluid modeling network is developed for an argon-hydrogen mixture, to predict the effect of small amounts of hydrogen added to a dc argon glow discharge. The species considered in the model include the Ar gas atoms, electrons, Ar+ ions and fast Ar atoms, ArH+, H+, H+2 and H+3 ions, and H atoms and H2 molecules, as well as Ar metastable atoms, sputtered Cu atoms, and the corresponding Cu+ ions. Sixty-five reactions between these species are incorporated in the model. The effect of hydrogen on various calculation results is investigated, such as the species densities, the relative role of different production and loss processes for the various species, the cathode sputtering rate and contributions by different bombarding species, and the dissociation degree of H2 and the ionization degree of Ar and Cu. The calculation results are presented and discussed for 1% H2 addition, and comparison is also made with a pure argon discharge and with only 0.1% H2 addition.
	Address
	Corporate Author				Thesis
	Publisher	American Institute of Physics	Place of Publication	Woodbury (NY)	Editor
	Language		Wos	000176552500086	Publication Date	2002-07-27
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1063-651X;1095-3787;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.366	Times cited	33	Open Access
	Notes				Approved	Most recent IF: 2.366; 2002 IF: 2.397
	Call Number	UA @ lucian @ c:irua:40183			Serial	835
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	Author	Okhrimovskyy, A.; Bogaerts, A.; Gijbels, R.
	Title	Electron anisotropic scattering in gases: a formula for Monte Carlo simulations			Type	A1 Journal article
	Year	2002	Publication	Physical review : E : statistical, nonlinear, and soft matter physics	Abbreviated Journal	Phys Rev E
	Volume	65	Issue		Pages	037402
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	The purpose of this Brief Report is to point out the mistake in a formula for anisotropic electron scattering, previously published in Phys. Rev. A 41, 1112 (1990), which is widely used in Monte Carlo models of gas discharges. Anisotropic electron scattering is investigated based on the screened Coulomb potential between electrons and neutral atoms. The approach is also applied for electron scattering by nonpolar neutral molecules. Differential cross sections for electron scattering by Ar, N2, and CH4 are constructed on the basis of momentum and integrated cross sections. The formula derived in this paper is useful for Monte Carlo simulations of gas discharges.
	Address
	Corporate Author				Thesis
	Publisher	American Institute of Physics	Place of Publication	Woodbury (NY)	Editor
	Language		Wos	000174549000088	Publication Date	2002-07-27
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1063-651X;1095-3787;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.366	Times cited	57	Open Access
	Notes				Approved	Most recent IF: 2.366; 2002 IF: 2.397
	Call Number	UA @ lucian @ c:irua:40179			Serial	909
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	Author	Kaganovich, I.; Misina, M.; Berezhnoi, S.; Gijbels, R.
	Title	Electron Boltzmann kinetic equation averaged over fast electron bouncing and pitch-angle scattering for fast modeling of electron cyclotron resonance discharge			Type	A1 Journal article
	Year	2000	Publication	Physical review : E : statistical, nonlinear, and soft matter physics	Abbreviated Journal	Phys Rev E
	Volume	61	Issue	2	Pages	1875-1889
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	The electron distribution function (EDF) in an electron cyclotron resonance (ECR) discharge is far from Maxwellian. The self-consistent simulation of ECR discharges requires a calculation of the EDF on every magnetic line for various ion density profiles. The straightforward self-consistent simulation of ECR discharges using the Monte Carlo technique for the EDF calculation is very computer time expensive, since the electron and ion time scales are very different. An electron Boltzmann kinetic equation averaged over the fast electron bouncing and pitch-angle scattering was derived in order to develop an effective and operative tool for the fast modeling (FM) of low-pressure ECR discharges. An analytical solution for the EDF in a loss cone was derived. To check the validity of the FM, one-dimensional (in coordinate) and two-dimensional (in velocity) Monte Carlo simulation codes were developed. The validity of the fast modeling method is proved by comparison with the Monte Carlo simulations. The complete system of equations for FM is presented and ready for use in a comprehensive study of ECR discharges. The variations of plasma density and of wall and sheath potentials are analyzed by solving a self-consistent set of equations for the EDF.
	Address
	Corporate Author				Thesis
	Publisher	American Institute of Physics	Place of Publication	Woodbury (NY)	Editor
	Language		Wos	000085410600117	Publication Date	2002-07-27
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1063-651X;1095-3787;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.366	Times cited	31	Open Access
	Notes				Approved	Most recent IF: 2.366; 2000 IF: 2.142
	Call Number	UA @ lucian @ c:irua:34069			Serial	910
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	Author	Kolev, I.; Bogaerts, A.; Gijbels, R.
	Title	Influence of electron recapture by the cathode upon the discharge characteristics in dc planar magnetrons			Type	A1 Journal article
	Year	2005	Publication	Physical review : E : statistical physics, plasmas, fluids, and related interdisciplinary topics	Abbreviated Journal	Phys Rev E
	Volume	72	Issue		Pages	056402,1-11
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	In dc magnetrons the electrons emitted from the cathode may return there due to the applied magnetic field. When that happens, they can be recaptured or reflected back into the discharge, depending on the value of the reflection coefficient (RC). A 2d3v (two-dimensional in coordinate and three-dimensional in velocity space) particle-in-cellMonte Carlo model, including an external circuit, is developed to determine the role of the electron recapture in the discharge processes. The detailed discharge structure as a function of RC for two pressures (4 and 25mtorr) is studied. The importance of electron recapture is clearly manifested, especially at low pressures. The results indicate that the discharge characteristics are dramatically changed with varying RC between 0 and 1. Thus, the electron recapture at the cathode appears to be a significant mechanism in magnetron discharges and RC a very important parameter in their correct quantitative description that should be dealt with cautiously.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Lancaster, Pa	Editor
	Language		Wos	000233603200089	Publication Date	2005-11-21
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1539-3755;1550-2376;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.366	Times cited	29	Open Access
	Notes				Approved	Most recent IF: 2.366; 2005 IF: 2.418
	Call Number	UA @ lucian @ c:irua:54667			Serial	1621
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	Author	Yan, M.; Bogaerts, A.; Gijbels, R.
	Title	Kinetic modeling of relaxation phenomena after photodetachment in a rf electronegative SiH₄ discharge			Type	A1 Journal article
	Year	2001	Publication	Physical review : E : statistical physics, plasmas, fluids, and related interdisciplinary topics	Abbreviated Journal	Phys Rev E
	Volume	63	Issue	2Part 2	Pages
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	The global relaxation process after pulsed laser induced photodetachment in a rf electronegative SIH4 discharge is studied by a self-consistent kinetic one-dimensional particle-in-cell-Monte Carlo model. Our results reveal a comprehensive physical picture of the relaxation process, including the main plasma variables, after a perturbation up to the full recovery of the steady state. A strong influence of the photodetachment on the discharge is found, which results from an increase of the electron density, leading to a weaker bulk field, and hence to a drop in the high energy tail of the electron energy distribution function (EEDF), a reduction of the reaction rates of electron impact attachment and ionization, and a subsequent decrease of the positive and negative ion densities. All the plasma quantities related to electrons recover synchronously. The recovery time of the ion densities is about 1-2 orders of magnitude longer than that of the electrons due to different recovery mechanisms. The modeled behavior of all the charged particles agrees very well with experimental results from the literature. In addition, our work clarifies some unclear processes assumed in the literature, such as the relaxation of the EEDF, the evolution of the electric field, and the recovery of negative ions.
	Address
	Corporate Author				Thesis
	Publisher	American Institute of Physics	Place of Publication	Woodbury (NY)	Editor
	Language		Wos	000167022500057	Publication Date	2002-07-27
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1063-651X;1095-3787;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.366	Times cited	4	Open Access
	Notes				Approved	Most recent IF: 2.366; 2001 IF: 2.235
	Call Number	UA @ lucian @ c:irua:34148			Serial	1757
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	Author	Yan, M.; Bogaerts, A.; Gijbels, R.; Goedheer, W.J.
	Title	Local and fast relaxation phenomena after laser-induced photodetachment in a strongly electronegative rf discharge			Type	A1 Journal article
	Year	2002	Publication	Physical review : E : statistical, nonlinear, and soft matter physics	Abbreviated Journal	Phys Rev E
	Volume	65	Issue		Pages	016408
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher	American Institute of Physics	Place of Publication	Woodbury (NY)	Editor
	Language		Wos	000173407500073	Publication Date	2002-07-27
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1063-651X;1095-3787;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.366	Times cited	2	Open Access
	Notes				Approved	Most recent IF: 2.366; 2002 IF: 2.397
	Call Number	UA @ lucian @ c:irua:37255			Serial	1823
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	Author	de Bleecker, K.; Bogaerts, A.; Goedheer, W.
	Title	Modeling of the formation and transport of nanoparticles in silane plasmas			Type	A1 Journal article
	Year	2004	Publication	Physical review : E : statistical physics, plasmas, fluids, and related interdisciplinary topics	Abbreviated Journal	Phys Rev E
	Volume	70	Issue		Pages	056407,1-8
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	The behavior of nanoparticles in a low-pressure silane discharge is studied with the use of a self-consistent one-dimensional fluid model. Nanoparticles of a given (prescribed) radius are formed in the discharge by the incorporation of a dust growth mechanism, i.e., by including a step in which large anions (typically Si12H−25), produced in successive chemical reactions of anions with silane molecules, are transformed into particles. Typically a few thousand anions are used for one nanoparticle. The resulting particle density and the charge on the particles are calculated with an iterative method. While the spatial distribution and the charge of the particles are influenced by the plasma, the presence of the nanoparticles will in turn influence the plasma properties. Several simulations with different particle radii are performed. The resulting density profile of the dust will greatly depend on the particle size, as it reacts to the shift of the balance of the different forces acting on the particles.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Lancaster, Pa	Editor
	Language		Wos	000225970700092	Publication Date	2004-11-19
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1539-3755;1550-2376;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.366	Times cited	31	Open Access
	Notes				Approved	Most recent IF: 2.366; 2004 IF: NA
	Call Number	UA @ lucian @ c:irua:49432			Serial	2132
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	Author	Liu, Y.H.; Chen, Z.Y.; Yu, M.Y.; Bogaerts, A.
	Title	Multiple void formation in plasmas containing multispecies charged grains			Type	A1 Journal article
	Year	2006	Publication	Physical review : E : statistical physics, plasmas, fluids, and related interdisciplinary topics	Abbreviated Journal	Phys Rev E
	Volume	74	Issue		Pages	056401,1-6
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Lancaster, Pa	Editor
	Language		Wos	000242408800037	Publication Date	2006-11-14
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1539-3755;1550-2376;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.366	Times cited	21	Open Access
	Notes				Approved	Most recent IF: 2.366; 2006 IF: 2.438
	Call Number	UA @ lucian @ c:irua:60424			Serial	2233
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	Author	Georgieva, V.; Bogaerts, A.
	Title	Negative ion behavior in single- and dual-frequency plasma etching reactors: particle-in-cell/Monte Carlo collision study			Type	A1 Journal article
	Year	2006	Publication	Physical review : E : statistical physics, plasmas, fluids, and related interdisciplinary topics	Abbreviated Journal	Phys Rev E
	Volume	73	Issue	3	Pages	036402,1-9
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Lancaster, Pa	Editor
	Language		Wos	000236467700081	Publication Date	2006-06-10
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1539-3755;1550-2376;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.366	Times cited	7	Open Access
	Notes				Approved	Most recent IF: 2.366; 2006 IF: 2.438
	Call Number	UA @ lucian @ c:irua:57764			Serial	2290
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	Author	Georgieva, V.; Bogaerts, A.; Gijbels, R.
	Title	Numerical investigation of ion energy distribution functions in single and dual frequency capacitively coupled plasma reactors			Type	A1 Journal article
	Year	2004	Publication	Physical review : E : statistical physics, plasmas, fluids, and related interdisciplinary topics	Abbreviated Journal	Phys Rev E
	Volume	69	Issue		Pages	026406
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Lancaster, Pa	Editor
	Language		Wos	000220255500058	Publication Date	2004-02-24
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1539-3755;1550-2376;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.366	Times cited	97	Open Access
	Notes				Approved	Most recent IF: 2.366; 2004 IF: NA
	Call Number	UA @ lucian @ c:irua:44025			Serial	2395
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	Author	de Bleecker, K.; Bogaerts, A.; Gijbels, R.; Goedheer, W.
	Title	Numerical investigation of particle formation mechanisms in silane discharges			Type	A1 Journal article
	Year	2004	Publication	Physical review : E : statistical physics, plasmas, fluids, and related interdisciplinary topics	Abbreviated Journal	Phys Rev E
	Volume	69	Issue		Pages	056409,1-16
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Lancaster, Pa	Editor
	Language		Wos	000221813400085	Publication Date	2004-05-26
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1539-3755;1550-2376;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.366	Times cited	74	Open Access
	Notes				Approved	Most recent IF: 2.366; 2004 IF: NA
	Call Number	UA @ lucian @ c:irua:45497			Serial	2396
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	Author	de Bleecker, K.; Bogaerts, A.; Goedheer, W.
	Title	Role of the thermophoretic force on the transport of nanoparticles in dusty silane plasmas			Type	A1 Journal article
	Year	2005	Publication	Physical review : E : statistical physics, plasmas, fluids, and related interdisciplinary topics	Abbreviated Journal	Phys Rev E
	Volume	71	Issue		Pages	066405,1-9
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Lancaster, Pa	Editor
	Language		Wos	000230275000081	Publication Date	2005-06-21
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1539-3755;1550-2376;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.366	Times cited	25	Open Access
	Notes				Approved	Most recent IF: 2.366; 2005 IF: 2.418
	Call Number	UA @ lucian @ c:irua:52907			Serial	2927
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	Author	Liu, Y.H.; Chen, Z.Y.; Yu, M.Y.; Wang, L.; Bogaerts, A.
	Title	Structure of multispecies charged particles in a quadratic trap			Type	A1 Journal article
	Year	2006	Publication	Physical review : E : statistical physics, plasmas, fluids, and related interdisciplinary topics	Abbreviated Journal	Phys Rev E
	Volume	73	Issue		Pages	047402,1-4
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Lancaster, Pa	Editor
	Language		Wos	000237146800099	Publication Date	2006-04-17
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1539-3755;1550-2376;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.366	Times cited	25	Open Access
	Notes				Approved	Most recent IF: 2.366; 2006 IF: 2.438
	Call Number	UA @ lucian @ c:irua:57859			Serial	3312
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	Author	Cao, L.-H.; Yu, W.; Xu, H.; Zheng, C.-Y.; Liu, Z.-J.; Li, B.; Bogaerts, A.
	Title	Terahertz radiation from oscillating electrons in laser-induced wake fields			Type	A1 Journal article
	Year	2004	Publication	Physical review : E : statistical physics, plasmas, fluids, and related interdisciplinary topics	Abbreviated Journal	Phys Rev E
	Volume	70	Issue		Pages	046408,1-7
	Keywords	A1 Journal article; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Strong terahertz (1THz=1012Hz) radiation can be generated by the electron oscillation in fs-laser-induced wake fields. The interaction of a fs-laser pulse with a low-density plasma layer is studied in detail using numerical simulations. The spatial distribution and temporal evolution of terahertz electron current developed in a low-density plasma layer are presented, which enables us to calculate the intensity distribution of THz radiation. It is shown that laser and plasma parameters, such as laser intensity, pulse width, and background plasma density, are of key importance to the process. The optimum condition for wake-field excitation and terahertz emission is discussed upon the simulation results. Radiation peaked at 6.4 THz, with 900 fs duration and 9% bandwidth, can be generated in a plasma of density 5×1017cm−3. It turns out that the maximum radiation intensity scales as n03a04 when wake field is resonantly excited, where n0 and a0 are, respectively, the plasma density and the normalized field amplitude of the laser pulse.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Lancaster, Pa	Editor
	Language		Wos	000225689600086	Publication Date	2004-10-14
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1539-3755;1550-2376;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.366	Times cited	9	Open Access
	Notes				Approved	Most recent IF: 2.366; 2004 IF: NA
	Call Number	UA @ lucian @ c:irua:49818			Serial	3509
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	Author	Jalali, H.; Ghorbanfekr, H.; Hamid, I.; Neek-Amal, M.; Rashidi, R.; Peeters, F.M.
	Title	Out-of-plane permittivity of confined water			Type	A1 Journal article
	Year	2020	Publication	Physical Review E	Abbreviated Journal	Phys Rev E
	Volume	102	Issue	2	Pages	022803
	Keywords	A1 Journal article; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	The dielectric properties of confined water is of fundamental interest and is still controversial. For water confined in channels with height smaller than h = 8 angstrom, we found a commensurability effect and an extraordinary decrease in the out-of-plane dielectric constant down to the limit of the dielectric constant of optical water. Spatial resolved polarization density data obtained from molecular dynamics simulations are found to be antisymmetric across the channel and are used as input in a mean-field model for the dielectric constant as a function of the height of the channel for h > 15 angstrom. Our results are in excellent agreement with a recent experiment [L. Fumagalli et al., Science 360, 1339 (2018)].
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000560660400004	Publication Date	2020-08-11
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1539-3755; 1550-2376	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.366	Times cited	25	Open Access
	Notes	; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem program. ;			Approved	Most recent IF: NA
	Call Number	UA @ admin @ c:irua:171157			Serial	6574
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	Author	Faraji, F.; Neek-Amal, M.; Neyts, E.C.; Peeters, F.M.
	Title	Cation-controlled permeation of charged polymers through nanocapillaries			Type	A1 Journal article
	Year	2023	Publication	Physical review E	Abbreviated Journal	Phys Rev E
	Volume	107	Issue	3	Pages	034501-34510
	Keywords	A1 Journal article; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Molecular dynamics simulations are used to study the effects of different cations on the permeation of charged polymers through flat capillaries with heights below 2 nm. Interestingly, we found that, despite being monovalent, Li+ , Na+ , and K+ cations have different effects on polymer permeation, which consequently affects their transmission speed throughout those capillaries. We attribute this phenomenon to the interplay of the cations' hydration free energies and the hydrodynamic drag in front of the polymer when it enters the capillary. Different alkali cations exhibit different surface versus bulk preferences in small clusters of water under the influence of an external electric field. This paper presents a tool to control the speed of charged polymers in confined spaces using cations.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000955986000006	Publication Date	2023-03-17
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2470-0053	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.4	Times cited		Open Access	Not_Open_Access
	Notes				Approved	Most recent IF: 2.4; 2023 IF: 2.366
	Call Number	UA @ admin @ c:irua:196089			Serial	7586
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