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	Author	Houssa, M.; Scalise, E.; Sankaran, K.; Pourtois, G.; Afanas'ev, V.V.; Stesmans, A.
	Title	Electronic properties of hydrogenated silicene and germanene			Type	A1 Journal article
	Year	2011	Publication	Applied physics letters	Abbreviated Journal	Appl Phys Lett
	Volume	98	Issue	22	Pages	223107
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	The electronic properties of hydrogenated silicene and germanene, so called silicane and germanane, respectively, are investigated using first-principles calculations based on density functional theory. Two different atomic configurations are found to be stable and energetically degenerate. Upon the adsorption of hydrogen, an energy gap opens in silicene and germanene. Their energy gaps are next computed using the HSE hybrid functional as well as the G(0)W(0) many-body perturbation method. These materials are found to be wide band-gap semiconductors, the type of gap in silicane (direct or indirect) depending on its atomic configuration. Germanane is predicted to be a direct-gap material, independent of its atomic configuration, with an average energy gap of about 3.2 eV, this material thus being potentially interesting for optoelectronic applications in the blue/violet spectral range. (C) 2011 American Institute of Physics. [doi: 10.1063/1.3595682]
	Address
	Corporate Author				Thesis
	Publisher	American Institute of Physics	Place of Publication	New York, N.Y.	Editor
	Language		Wos	000291405700057	Publication Date	2011-06-03
	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; 2011 IF: 3.844
	Call Number	UA @ lucian @ c:irua:105586			Serial	1003
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	Author	Houssa, M.; Pourtois, G.; Afanas'ev, V.V.; Stesmans, A.
	Title	Electronic properties of two-dimensional hexagonal germanium			Type	A1 Journal article
	Year	2010	Publication	Applied physics letters	Abbreviated Journal	Appl Phys Lett
	Volume	96	Issue	8	Pages	082111,1-082111,3
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	The electronic properties of two-dimensional hexagonal germanium, so called germanene, are investigated using first-principles simulations. Consistent with previous reports, the surface is predicted to have a poor metallic behavior, i.e., being metallic with a low density of states at the Fermi level. It is found that biaxial compressively strained germanene is a gapless semiconductor with linear energy dispersions near the K pointslike graphene. The calculated Fermi velocity of germanene is almost independent of the strain and is about 1.7×10<sup>6</sup> m/s, quite comparable to the value in graphene.
	Address
	Corporate Author				Thesis
	Publisher	American Institute of Physics	Place of Publication	New York, N.Y.	Editor
	Language		Wos	000275027200044	Publication Date	2010-02-25
	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	86	Open Access
	Notes				Approved	Most recent IF: 3.411; 2010 IF: 3.841
	Call Number	UA @ lucian @ c:irua:91716			Serial	1004
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	Author	Scalise, E.; Houssa, M.; Cinquanta, E.; Grazianetti, C.; van den Broek, B.; Pourtois, G.; Stesmans, A.; Fanciulli, M.; Molle, A.
	Title	Engineering the electronic properties of silicene by tuning the composition of MoX₂ and GaX (X = S,Se,Te) chalchogenide templates			Type	A1 Journal article
	Year	2014	Publication	2D materials	Abbreviated Journal	2D Mater
	Volume	1	Issue	1	Pages	011010
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	By using first-principles simulations, we investigate the interaction of a 2D silicon layer with two classes of chalcogenide-layered compounds, namely MoX2 and GaX (X = S, Se, Te). A rather weak (van der Waals) interaction between the silicene layers and the chalcogenide layers is predicted. We found that the buckling of the silicene layer is correlated to the lattice mismatch between the silicene layer and the MoX2 or GaX template. The electronic properties of silicene on these different templates largely depend on the buckling of the silicene layer: highly buckled silicene on MoS2 is predicted to be metallic, while low buckled silicene on GaS and GaSe is predicted to be semi-metallic, with preserved Dirac cones at the K points. These results indicate new routes for artificially engineering silicene nanosheets, providing tailored electronic properties of this 2D layer on non-metallic substrates. These non-metallic templates also open the way to the possible integration of silicene in future nanoelectronic devices.
	Address
	Corporate Author				Thesis
	Publisher	IOP Publishing	Place of Publication	Bristol	Editor
	Language		Wos	000353649900011	Publication Date	2014-05-29
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2053-1583;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	6.937	Times cited	49	Open Access
	Notes				Approved	Most recent IF: 6.937; 2014 IF: NA
	Call Number	UA @ lucian @ c:irua:126032			Serial	1048
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	Author	Delabie, A.; Jayachandran, S.; Caymax, M.; Loo, R.; Maggen, J.; Pourtois, G.; Douhard, B.; Conard, T.; Meersschaut, J.; Lenka, H.; Vandervorst, W.; Heyns, M.;
	Title	Epitaxial chemical vapor deposition of silicon on an oxygen monolayer on Si(100) substrates			Type	A1 Journal article
	Year	2013	Publication	ECS solid state letters	Abbreviated Journal	Ecs Solid State Lett
	Volume	2	Issue	11	Pages	P104-P106
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Crystalline superlattices consisting of alternating periods of Si layers and O-atomic layers are potential new channel materials for scaled CMOS devices. In this letter, we investigate Chemical Vapor Deposition (CVD) for the controlled deposition of O-atoms with O-3 as precursor on Si(100) substrates and Si epitaxy on the O-layer. The O-3 reaction at 50 degrees C on the H-terminated Si results in the formation of Si-OH and/or Si-O-Si-H surface species with monolayer O-content. Defect-free epitaxial growth of Si on an O-layer containing 6.4E+14 O-atoms/cm(2) is achieved from SiH4 at 500 degrees C. (C) 2013 The Electrochemical Society. All rights reserved.
	Address
	Corporate Author				Thesis
	Publisher	Electrochemical society	Place of Publication	Pennington (N.J.)	Editor
	Language		Wos	000324582600006	Publication Date	2013-09-06
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2162-8742;2162-8750;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	1.184	Times cited	12	Open Access
	Notes				Approved	Most recent IF: 1.184; 2013 IF: 0.781
	Call Number	UA @ lucian @ c:irua:111208			Serial	1070
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	Author	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	Sankaran, K.; Clima, S.; Mees, M.; Pourtois, G.
	Title	Exploring alternative metals to Cu and W for interconnects applications using automated first-principles simulations			Type	A1 Journal article
	Year	2015	Publication	ECS journal of solid state science and technology	Abbreviated Journal	Ecs J Solid State Sc
	Volume	4	Issue	4	Pages	N3127-N3133
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	The bulk properties of elementary metals and copper based binary alloys have been investigated using automated first-principles simulations to evaluate their potential to replace copper and tungsten as interconnecting wires in the coming CMOS technology nodes. The intrinsic properties of the screened candidates based on their cohesive energy and on their electronic properties have been used as a metrics to reflect their resistivity and their sensitivity to electromigration. Using these values, the 'performances' of the alloys have been benchmarked with respect to the Cu and W ones. It turns out that for some systems, alloying Cu with another element leads to a reduced tendency to electromigration. This is however done at the expense of a decrease of the conductivity of the alloy with respect to the bulk metal. (C) 2014 The Electrochemical Society. All rights reserved.
	Address
	Corporate Author				Thesis
	Publisher	Electrochemical society	Place of Publication	Pennington (N.J.)	Editor
	Language		Wos	000349547900018	Publication Date	2014-11-19
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2162-8769;2162-8777;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	1.787	Times cited	19	Open Access
	Notes				Approved	Most recent IF: 1.787; 2015 IF: 1.558
	Call Number	c:irua:125296			Serial	1150
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	Author	van den Broek, B.; Houssa, M.; Scalise, E.; Pourtois, G.; Afanas'ev, V.V.; Stesmans, A.
	Title	First-principles electronic functionalization of silicene and germanene by adatom chemisorption			Type	A1 Journal article
	Year	2014	Publication	Applied surface science	Abbreviated Journal	Appl Surf Sci
	Volume	291	Issue		Pages	104-108
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	This study presents first-principles results on the electronic functionalization of silicene and germanene monolayers by means of chemisorption of adatom species H, Li, F, Sc, Ti, V. Three general adatom-monolayer configurations are considered, each having its distinct effect on the electronic structure, yielding metallic or semiconducting dispersions depending on the adatom species and configuration. The induced bandgap is a (in)direct F gap ranging from 0.2 to 2.3 eV for both silicene and germanene. In general the alternating configuration was found to be the most energetically stable. The boatlike and chairlike conformers are degenerate with the former having anisotropic effective carrier masses. The top configuration leads to the planar monolayer and predominately to a gapped dispersion. The hollow configuration with V adatoms retains the Dirac cone, but with strong orbital planar hybridization at the Fermi level. We also observe a planar surface state the Fermi level for the latter systems. (C) 2013 Elsevier B.V. All rights reserved.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Amsterdam	Editor
	Language		Wos	000329327700023	Publication Date	2013-09-17
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0169-4332;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.387	Times cited	32	Open Access
	Notes				Approved	Most recent IF: 3.387; 2014 IF: 2.711
	Call Number	UA @ lucian @ c:irua:113766			Serial	1208
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	Author	Sankaran, K.; Pourtois, G.; Degraeve, R.; Zahid, M.B.; Rignanese, G.-M.; Van Houdt, J.
	Title	First-principles modeling of intrinsic and extrinsic defects in \gamma-Al₂O₃			Type	A1 Journal article
	Year	2010	Publication	Applied physics letters	Abbreviated Journal	Appl Phys Lett
	Volume	97	Issue	21	Pages	212906
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	The electronic properties of a set of intrinsic and extrinsic point defects in gamma-Al2O3 are investigated using quasiparticle calculations within the G(0)W(0) approximation. We find that the electronic signature of atomic vacancies lie deep in the band gap, close to the top of the valence band edge. The introduction of C, Si, and N impurities induces defective levels that are located close to the conduction band edge and near the middle of the band gap of the oxide. The comparison with electrical measurements reveals that the energy levels of some of these defects match with the electronic fingerprint of the defects reported in gamma-Al2O3 based nonvolatile memories. (C) 2010 American Institute of Physics. [doi:10.1063/1.3507385]
	Address
	Corporate Author				Thesis
	Publisher	American Institute of Physics	Place of Publication	New York, N.Y.	Editor
	Language		Wos	000284618300039	Publication Date	2010-11-24
	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	12	Open Access
	Notes				Approved	Most recent IF: 3.411; 2010 IF: 3.841
	Call Number	UA @ lucian @ c:irua:105617			Serial	1213
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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	Neyts, E.C.; Khalilov, U.; Pourtois, G.; van Duin, A.C.T.
	Title	Hyperthermal oxygen interacting with silicon surfaces : adsorption, implantation, and damage creation			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	15	Pages	4818-4823
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Using reactive molecular dynamics simulations, we have investigated the effect of single-impact, low-energy (thermal-100 eV) bombardment of a Si(100){2 × 1} surface by atomic and molecular oxygen. Penetration probability distributions, as well as defect formation distributions, are presented as a function of the impact energy for both species. It is found that at low impact energy, defects are created chemically due to the chemisorption process in the top layers of the surface, while at high impact energy, additional defects are created by a knock-on displacement of Si. These results are of particular importance for understanding device performances of silica-based microelectronic and photovoltaic devices.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Washington, D.C.	Editor
	Language		Wos	000288401200060	Publication Date	2011-03-02
	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	28	Open Access
	Notes				Approved	Most recent IF: 4.536; 2011 IF: 4.805
	Call Number	UA @ lucian @ c:irua:89858			Serial	1543
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	Author	Clima, S.; Wouters, D.J.; Adelmann, C.; Schenk, T.; Schroeder, U.; Jurczak, M.; Pourtois, G.
	Title	Identification of the ferroelectric switching process and dopant-dependent switching properties in orthorhombic HfO₂ : a first principles insight			Type	A1 Journal article
	Year	2014	Publication	Applied physics letters	Abbreviated Journal	Appl Phys Lett
	Volume	104	Issue	9	Pages	092906
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	The origin of the ferroelectric polarization switching in orthorhombic HfO2 has been investigated by first principles calculations. The phenomenon can be regarded as being the coordinated displacement of four O ions in the orthorhombic unit cell, which can lead to a saturated polarization as high as 53 mu C/cm(2). We show the correlation between the computed polarization reversal barrier and the experimental coercive fields. (C) 2014 AIP Publishing LLC.
	Address
	Corporate Author				Thesis
	Publisher	American Institute of Physics	Place of Publication	New York, N.Y.	Editor
	Language		Wos	000332729200078	Publication Date	2014-03-06
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0003-6951;1077-3118;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.411	Times cited	79	Open Access
	Notes				Approved	Most recent IF: 3.411; 2014 IF: 3.302
	Call Number	UA @ lucian @ c:irua:116873			Serial	1550
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	Author	Scalise, E.; Houssa, M.; Pourtois, G.; Afanas'ev, V.V.; Stesmans, A.
	Title	Inelastic electron tunneling spectroscopy of HfO₂ gate stacks : a study based on first-principles modeling			Type	A1 Journal article
	Year	2011	Publication	Applied physics letters	Abbreviated Journal	Appl Phys Lett
	Volume	99	Issue	13	Pages	132101,1-132101,3
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	A first-principles modeling approach is used to investigate the vibrational properties of HfO2. The calculated phonon density of states is compared to experimental results obtained from inelastic electron tunneling spectroscopy (IETS) of various metal-oxide-semiconductor devices with HfO2 gate stacks. This comparison provides deep insights into the nature of the signatures of the complicated IETS spectra and provides valuable structural information about the gate stack, such as the possible presence of oxygen vacancies in jet-vapour deposited HfO2. Important structural differences between the interface of atomic-layer or molecular-beam deposited HfO2 and the Si substrate are also revealed.
	Address
	Corporate Author				Thesis
	Publisher	American Institute of Physics	Place of Publication	New York, N.Y.	Editor
	Language		Wos	000295618000036	Publication Date	2011-09-26
	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	1	Open Access
	Notes				Approved	Most recent IF: 3.411; 2011 IF: 3.844
	Call Number	UA @ lucian @ c:irua:93611			Serial	1606
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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	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	Delabie, A.; Sioncke, S.; Rip, J.; van Elshocht, S.; Caymax, M.; Pourtois, G.; Pierloot, K.
	Title	Mechanisms for the trimethylaluminum reaction in aluminum oxide atomic layer deposition on sulfur passivated germanium			Type	A1 Journal article
	Year	2011	Publication	The journal of physical chemistry: C : nanomaterials and interfaces	Abbreviated Journal	J Phys Chem C
	Volume	115	Issue	35	Pages	17523-17532
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Germanium combined with high-κ dielectrics is investigated for the next generations of CMOS devices. Therefore, we study reaction mechanisms for Al2O3 atomic layer deposition on sulfur passivated Ge using calculations based on density functional theory and total reflection X-ray fluorescence (TXRF). TXRF indicates 6 S/nm2 and 4 Al/nm2 after the first TMA/H2O reaction cycle, and growth inhibition from the second reaction cycle on. Calculations are performed on molecular clusters representing −GeSH surface sites. The calculations confirm that the TMA reaction does not affect the S content. On fully SH-terminated Ge, TMA favorably reacts with up to three −GeSH sites, resulting in a near tetrahedral Al coordination. Electron deficient structures with a GeS site shared between two Al atoms are proposed. The impact of the cluster size on the structures and reaction energetics is systematically investigated.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Washington, D.C.	Editor
	Language		Wos	000294386000037	Publication Date	2011-08-01
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1932-7447;1932-7455;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.536	Times cited	9	Open Access
	Notes				Approved	Most recent IF: 4.536; 2011 IF: 4.805
	Call Number	UA @ lucian @ c:irua:91714			Serial	1980
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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	Delabie, A.; Sioncke, S.; Rip, J.; Van Elshocht, S.; Pourtois, G.; Mueller, M.; Beckhoff, B.; Pierloot, K.
	Title	Reaction mechanisms for atomic layer deposition of aluminum oxide on semiconductor substrates			Type	A1 Journal article
	Year	2012	Publication	Journal of vacuum science and technology: A: vacuum surfaces and films	Abbreviated Journal	J Vac Sci Technol A
	Volume	30	Issue	1	Pages	01a127-01a127,10
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	In this work, we have studied the TMA/H(2)O (TMA Al(CH(3))(3)) atomic layer deposition (ALD) of Al(2)O(3) on hydroxyl (OH) and thiol (SH) terminated semiconductor substrates. Total reflection x-ray fluorescence reveals a complex growth-per-cycle evolution during the early ALD reaction cycles. OH and SH terminated surfaces demonstrate growth inhibition from the second reaction cycle on. Theoretical calculations, based on density functional theory, are performed on cluster models to investigate the first TMA/H(2)O reaction cycle. Based on the theoretical results, we discuss possible mechanisms for the growth inhibition from the second reaction cycle on. In addition, our calculations show that AlCH(3) groups are hydrolyzed by a H(2)O molecule adsorbed on a neighboring Al atom, independent of the type of backbonds (Si-O, Ge-O, or Ge-S) of AlCH(3). The coordination of Al remains four-fold after the first TMA/H(2)O reaction cycle. (C) 2012 American Vacuum Society. [DOI: 10.1116/1.3664090]
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	New York, N.Y.	Editor
	Language		Wos	000298992800027	Publication Date	2011-12-02
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0734-2101;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	1.374	Times cited	41	Open Access
	Notes				Approved	Most recent IF: 1.374; 2012 IF: 1.432
	Call Number	UA @ lucian @ c:irua:96253			Serial	2818
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	Author	Clima, S.; Sankaran, K.; Chen, Y.Y.; Fantini, A.; Celano, U.; Belmonte, A.; Zhang, L.; Goux, L.; Govoreanu, B.; Degraeve, R.; Wouters, D.J.; Jurczak, M.; Vandervorst, W.; Gendt, S.D.; Pourtois, G.;
	Title	RRAMs based on anionic and cationic switching : a short overview			Type	A1 Journal article
	Year	2014	Publication	Physica status solidi: rapid research letters	Abbreviated Journal	Phys Status Solidi-R
	Volume	8	Issue	6	Pages	501-511
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Resistive random access memories are emerging as a new type of memory that has the potential to combine both the speed of volatile and the retention of nonvolatile memories. It operates based on the formation/dissolution of a low-resistivity filament being constituted of either metallic ions or atomic vacancies within an insulating matrix. At present, the mechanisms and the parameters controlling the performances of the device remain unclear. In that respect, first-principles simulations provide useful insights on the atomistic mechanisms, the thermodynamic and kinetics factors that modulate the material conductivity, providing guidance into the engineering of the operation of the device. In this paper, we review the current state-of-the-art knowledge on the atomistic switching mechanisms driving the operation of copper-based conductive bridge RRAM and HfOx valence change RRAM. [GRAPHICS] Conceptual illustration of the RRAM device with the filament formation and disruption during its operation. AE/IM/CE are the active electrode/insulating matrix/counterelectrode. The blue circles represent the conducting defects. (C) 2014 WILEY-VCH Verlag GmbH Co. KGaA, Weinheim
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Berlin	Editor
	Language		Wos	000338021200004	Publication Date	2014-04-04
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1862-6254;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.032	Times cited	28	Open Access
	Notes				Approved	Most recent IF: 3.032; 2014 IF: 2.142
	Call Number	UA @ lucian @ c:irua:118679			Serial	2933
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	Author	Phung, Q.M.; Vancoillie, S.; Delabie, A.; Pourtois, G.; Pierloot, K.
	Title	Ruthenocene and cyclopentadienyl pyrrolyl ruthenium as precursors for ruthenium atomic layer deposition : a comparative study of dissociation enthalpies			Type	A1 Journal article
	Year	2012	Publication	Theoretical chemistry accounts : theory, computation, and modeling	Abbreviated Journal	Theor Chem Acc
	Volume	131	Issue	7	Pages	1238
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	RuCp2 (ruthenocene) and RuCpPy (cyclopentadienyl pyrrolyl ruthenium) complexes are used in ruthenium (Ru) atomic layer deposition (ALD) but exhibit a markedly different reactivity with respect to the substrate and co-reactant. In search of an explanation, we report here the results of a comparative study of the heterolytic and homolytic dissociation enthalpy of these two ruthenium complexes, making use of either density functional theory (DFT) or multiconfigurational perturbation theory (CASPT2). While both methods predict distinctly different absolute dissociation enthalpies, they agree on the relative values between both molecules. A reduced heterolytic dissociation enthalpy is obtained for RuCpPy compared to RuCp2, although the difference obtained from CASPT2 (19.9 kcal/mol) is slightly larger than the one obtained with any of the DFT functionals (around 17 kcal/mol). Both methods also agree on the more pronounced stability of the Cp- ligand in RuCpPy than in RuCp2 (by around 9 kcal/mol with DFT and by 6 kcal/mol with CASPT2).
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000307274300003	Publication Date	2012-07-07
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1432-881X;1432-2234;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	1.89	Times cited	5	Open Access
	Notes				Approved	Most recent IF: 1.89; 2012 IF: 2.233
	Call Number	UA @ lucian @ c:irua:101139			Serial	2935
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	Author	Khalilov, U.; Pourtois, G.; van Duin, A.C.T.; Neyts, E.C.
	Title	Self-limiting oxidation in small-diameter Si nanowires			Type	A1 Journal article
	Year	2012	Publication	Chemistry of materials	Abbreviated Journal	Chem Mater
	Volume	24	Issue	11	Pages	2141-2147
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Recently, core shell silicon nanowires (Si-NWs) have been envisaged to be used for field-effect transistors and photovoltaic applications. In spite of the constant downsizing of such devices, the formation of ultrasmall diameter core shell Si-NWs currently remains entirely unexplored. We report here on the modeling of the formation of such core shell Si-NWs using a dry thermal oxidation of 2 nm diameter (100) Si nanowires at 300 and 1273 K, by means of reactive molecular dynamics simulations using the ReaxFF potential. Two different oxidation mechanisms are discussed, namely a self-limiting process that occurs at low temperature (300 K), resulting in a Si core I ultrathin SiO2 silica shell nanowire, and a complete oxidation process that takes place at a higher temperature (1273 K), resulting in the formation of an ultrathin SiO2 silica nanowire. The oxidation kinetics of both cases and the resulting structures are analyzed in detail. Our results demonstrate that precise control over the Si-core radius of such NWs and the SiOx (x <= 2.0) oxide shell is possible by controlling the growth temperature used during the oxidation process.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Washington, D.C.	Editor
	Language		Wos	000305092600021	Publication Date	2012-05-18
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0897-4756;1520-5002;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	9.466	Times cited	45	Open Access
	Notes				Approved	Most recent IF: 9.466; 2012 IF: 8.238
	Call Number	UA @ lucian @ c:irua:99079			Serial	2976
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	Author	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.; Stesmans, A.
	Title	Strain-induced semiconductor to metal transition in the two-dimensional honeycomb structure of MoS₂			Type	A1 Journal article
	Year	2012	Publication	Nano Research	Abbreviated Journal	Nano Res
	Volume	5	Issue	1	Pages	43-48
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	The electronic properties of two-dimensional honeycomb structures of molybdenum disulfide (MoS(2)) subjected to biaxial strain have been investigated using first-principles calculations based on density functional theory. On applying compressive or tensile bi-axial strain on bi-layer and mono-layer MoS(2), the electronic properties are predicted to change from semiconducting to metallic. These changes present very interesting possibilities for engineering the electronic properties of two-dimensional structures of MoS(2).
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000299085200006	Publication Date	2011-11-10
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1998-0124;1998-0000;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	7.354	Times cited	407	Open Access
	Notes				Approved	Most recent IF: 7.354; 2012 IF: 7.392
	Call Number	UA @ lucian @ c:irua:96262			Serial	3169
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	Author	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	Houssa, M.; van den Broek, B.; Scalise, E.; Ealet, B.; Pourtois, G.; Chiappe, D.; Cinquanta, E.; Grazianetti, C.; Fanciulli, M.; Molle, A.; Afanas’ev, V.V.; Stesmans, A.;
	Title	Theoretical aspects of graphene-like group IV semiconductors			Type	A1 Journal article
	Year	2014	Publication	Applied surface science	Abbreviated Journal	Appl Surf Sci
	Volume	291	Issue		Pages	98-103
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Silicene and germanene are the silicon and germanium counterparts of graphene, respectively. Recent experimental works have reported the growth of silicene on (1 1 1)Ag surfaces with different atomic configurations, depending on the growth temperature and surface coverage. We first theoretically study the structural and electronic properties of silicene on (1 1 1) Ag surfaces, focusing on the (4 x 4) silicene/Ag structure. Due to symmetry breaking in the silicene layer (nonequivalent number of top and bottom Si atoms), the corrugated silicene layer, with the Ag substrate removed, is predicted to be semiconducting, with a computed energy bandgap of about 0.3 eV. However, the hybridization between the Si 3p orbitals and the Ag 5s orbital in the silicene/(1 1 1)Ag slab model leads to an overall metallic system, with a distribution of local electronic density of states, which is related to the slightly disordered structure of the silicene layer on the (1 1 1)Ag surface. We next study the interaction of silicene and germanene with different hexagonal non-metallic substrates, namely ZnS and ZnSe. On reconstructed (0 0 0 1)ZnS or ZnSe surfaces, which should be more energetically stable for very thin layers, silicene and germanene are found to be semiconducting. Remarkably, the nature and magnitude of their energy bandgap can be controlled by an out-of-plane electric field, an important finding for the potential use of these materials in nanoelectronic devices. (C) 2013 Elsevier B. V. All rights reserved.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Amsterdam	Editor
	Language		Wos	000329327700022	Publication Date	2013-09-18
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0169-4332;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.387	Times cited	20	Open Access
	Notes				Approved	Most recent IF: 3.387; 2014 IF: 2.711
	Call Number	UA @ lucian @ c:irua:113765			Serial	3603
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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	Scalise, E.; Cinquanta, E.; Houssa, M.; van den Broek, B.; Chiappe, D.; Grazianetti, C.; Pourtois, G.; Ealet, B.; Molle, A.; Fanciulli, M.; Afanas’ev, V.V.; Stesmans, A.;
	Title	Vibrational properties of epitaxial silicene layers on (111) Ag			Type	A1 Journal article
	Year	2014	Publication	Applied surface science	Abbreviated Journal	Appl Surf Sci
	Volume	291	Issue		Pages	113-117
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	The electronic and vibrational properties of three different reconstructions of silicene on Ag(1 1 1) are calculated and compared to experimental results. The 2D epitaxial silicon layers, namely the (4 x 4), (root 13 x root 13) and (2 root 3 x 2 root 3) phases, exhibit different electronic and vibrational properties. Few peaks in the experimental Raman spectrum are identified and attributed to the vibrational modes of the silicene layers. The position and behavior of the Raman peaks with respect to the excitation energy are shown to be a fundamental tool to investigate and discern different phases of silicene on Ag( 1 1 1). (C) 2013 Elsevier B.V. All rights reserved.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Amsterdam	Editor
	Language		Wos	000329327700025	Publication Date	2013-09-01
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0169-4332;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.387	Times cited	36	Open Access
	Notes				Approved	Most recent IF: 3.387; 2014 IF: 2.711
	Call Number	UA @ lucian @ c:irua:113767			Serial	3843
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	Author	Cornil, D.; Li, H.; Wood, C.; Pourtois, G.; Bredas, J.-L.; Cornil, J.
	Title	Work-function modification of Au and Ag surfaces upon deposition of self-assembled monolayers : influence of the choice of the theoretical approach and the thiol decomposition scheme			Type	A1 Journal article
	Year	2013	Publication	ChemPhysChem : a European journal of chemical physics and physical chemistry	Abbreviated Journal	Chemphyschem
	Volume	14	Issue	13	Pages	2939-2946
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	We have characterized theoretically the work-function modifications of the (111) surfaces of gold and silver upon deposition of self-assembled monolayers based on methanethiol and trifluoromethanethiol. A comparative analysis is made between the experimental results and those obtained from two widely used approaches based on density functional theory. The contributions to the total work-function modifications are estimated on the basis of two decomposition schemes of the thiol molecules that have been proposed in the literature. The contributions are found to differ significantly between the two approaches, as do the corresponding adsorption energies.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Weinheim	Editor
	Language		Wos	000324316000014	Publication Date	2013-07-15
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1439-4235;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.075	Times cited	9	Open Access
	Notes				Approved	Most recent IF: 3.075; 2013 IF: 3.360
	Call Number	UA @ lucian @ c:irua:112278			Serial	3923
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	Author	de de Meux, A.J.; Pourtois, G.; Genoe, J.; Heremans, P.
	Title	Comparison of the electronic structure of amorphous versus crystalline indium gallium zinc oxide semiconductor : structure, tail states and strain effects			Type	A1 Journal article
	Year	2015	Publication	Journal of physics: D: applied physics	Abbreviated Journal	J Phys D Appl Phys
	Volume	48	Issue	48	Pages	435104
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	We study the evolution of the structural and electronic properties of crystalline indium gallium zinc oxide (IGZO) upon amorphization by first-principles calculation. The bottom of the conduction band (BCB) is found to be constituted of a pseudo-band of molecular orbitals that resonate at the same energy on different atomic sites. They display a bonding character between the s orbitals of the metal sites and an anti-bonding character arising from the interaction between the oxygen and metal s orbitals. The energy level of the BCB shifts upon breaking of the crystal symmetry during the amorphization process, which may be attributed to the reduction of the coordination of the cationic centers. The top of the valence band (TVB) is constructed from anti-bonding oxygen p orbitals. In the amorphous state, they have random orientation, in contrast to the crystalline state. This results in the appearance of localized tail states in the forbidden gap above the TVB. Zinc is found to play a predominant role in the generation of these tail states, while gallium hinders their formation. Last, we study the dependence of the fundamental gap and effective mass of IGZO on mechanical strain. The variation of the gap under strain arises from the enhancement of the anti-bonding interaction in the BCB due to the modification of the length of the oxygen-metal bonds and/or to a variation of the cation coordination. This effect is less pronounced for the amorphous material compared to the crystalline material, making amorphous IGZO a semiconductor of choice for flexible electronics. Finally, the effective mass is found to increase upon strain, in contrast to regular materials. This counterintuitive variation is due to the reduction of the electrostatic shielding of the cationic centers by oxygen, leading to an increase of the overlaps between the metal orbitals at the origin of the delocalization of the BCB. For the range of strain typically met in flexible electronics, the induced variation in the effective mass is found to be negligible (less than 1%).
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	London	Editor
	Language		Wos	000365876300012	Publication Date	2015-09-30
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0022-3727	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.588	Times cited	23	Open Access
	Notes				Approved	Most recent IF: 2.588; 2015 IF: 2.721
	Call Number	UA @ lucian @ c:irua:130277			Serial	4153
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	Author	Clima, S.; Chen, Y.Y.; Chen, C.Y.; Goux, L.; Govoreanu, B.; Degraeve, R.; Fantini, A.; Jurczak, M.; Pourtois, G.
	Title	First-principles thermodynamics and defect kinetics guidelines for engineering a tailored RRAM device			Type	A1 Journal article
	Year	2016	Publication	Journal of applied physics	Abbreviated Journal	J Appl Phys
	Volume	119	Issue	119	Pages	225107
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Resistive Random Access Memories are among the most promising candidates for the next generation of non-volatile memory. Transition metal oxides such as HfOx and TaOx attracted a lot of attention due to their CMOS compatibility. Furthermore, these materials do not require the inclusion of extrinsic conducting defects since their operation is based on intrinsic ones (oxygen vacancies). Using Density Functional Theory, we evaluated the thermodynamics of the defects formation and the kinetics of diffusion of the conducting species active in transition metal oxide RRAM materials. The gained insights based on the thermodynamics in the Top Electrode, Insulating Matrix and Bottom Electrode and at the interfaces are used to design a proper defect reservoir, which is needed for a low-energy reliable switching device. The defect reservoir has also a direct impact on the retention of the Low Resistance State due to the resulting thermodynamic driving forces. The kinetics of the diffusing conducting defects in the Insulating Matrix determine the switching dynamics and resistance retention. The interface at the Bottom Electrode has a significant impact on the low-current operation and long endurance of the memory cell. Our first-principles findings are confirmed by experimental measurements on fabricated RRAM devices. Published by AIP Publishing.
	Address
	Corporate Author				Thesis
	Publisher	American Institute of Physics	Place of Publication	New York, N.Y.	Editor
	Language		Wos	000378925400035	Publication Date	2016-06-10
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0021-8979; 1089-7550	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.068	Times cited	17	Open Access
	Notes				Approved	Most recent IF: 2.068
	Call Number	UA @ lucian @ c:irua:134651			Serial	4181
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	Author	Clima, S.; Chen, Y.Y.; Fantini, A.; Goux, L.; Degraeve, R.; Govoreanu, B.; Pourtois, G.; Jurczak, M.
	Title	Intrinsic tailing of resistive states distributions in amorphous <tex>HfO_x </tex> and TaO_x based resistive random access memories			Type	A1 Journal article
	Year	2015	Publication	IEEE electron device letters	Abbreviated Journal	Ieee Electr Device L
	Volume	36	Issue	36	Pages	769-771
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	We report on the ineffectiveness of programming oxide-based resistive random access memory (OxRAM) at low current with a program and verify algorithm due to intrinsic relaxation of the verified distribution to the natural state distribution obtained by single-pulse programming without verify process. Based on oxygen defect formation thermodynamics and on their diffusion barriers in amorphous HfOx and TaOx, we describe the intrinsic nature of tailing of the verified low resistive state and high resistive state distributions. We introduce different scenarios to explain fast distribution widening phenomenon, which is a fundamental limitation for OxRAM current scaling and device reliability.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000358570300011	Publication Date	2015-06-23
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0741-3106	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.048	Times cited	33	Open Access
	Notes				Approved	Most recent IF: 3.048; 2015 IF: 2.754
	Call Number	UA @ lucian @ c:irua:134412			Serial	4200
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