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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	Pham, A.-T.; Zhao, Q.-T.; Jungemann, C.; Meinerzhagen, B.; Mantl, S.; Sorée, B.; Pourtois, G.
	Title	Comparison of strained SiGe heterostructure-on-insulator (0 0 1) and (1 1 0) PMOSFETs : CV characteristics, mobility, and ON current			Type	A1 Journal article
	Year	2011	Publication	Solid state electronics	Abbreviated Journal	Solid State Electron
	Volume	65-66	Issue		Pages	64-71
	Keywords	A1 Journal article; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Strained SiGe heterostructure-on-insulator (0 0 1) and (1 1 0) PMOSFETs are investigated including important aspects like CV characteristics, mobility, and ON current. The simulations are based on the self-consistent solution of 6 × 6 k · p Schrödinger Equation, multi subband Boltzmann Transport Equation and Poisson Equation, and capture size quantization, strain, crystallographic orientation, and SiGe alloy effects on a solid physical basis. The simulation results are validated by comparison with different experimental data sources. The simulation results show that the strained SiGe HOI PMOSFET with (1 1 0) surface orientation has a higher gate capacitance and a much higher mobility and ON current compared to a similar device with the traditional (0 0 1) surface orientation.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Oxford	Editor
	Language		Wos	000297182700012	Publication Date	2011-07-29
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0038-1101;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	1.58	Times cited	2	Open Access
	Notes	; ;			Approved	Most recent IF: 1.58; 2011 IF: 1.397
	Call Number	UA @ lucian @ c:irua:92866			Serial	433
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	Author	Pham, A.-T.; Sorée, B.; Magnus, W.; Jungemann, C.; Meinerzhagen, B.; Pourtois, G.
	Title	Quantum simulations of electrostatics in Si cylindrical junctionless nanowire nFETs and pFETs with a homogeneous channel including strain and arbitrary crystallographic orientations			Type	A1 Journal article
	Year	2012	Publication	Solid state electronics	Abbreviated Journal	Solid State Electron
	Volume	71	Issue		Pages	30-36
	Keywords	A1 Journal article; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Simulation results of electrostatics in Si cylindrical junctionless nanowire transistors with a homogenous channel are presented. Junctionless transistors including strain and arbitrary crystallographic orientations are studied. Size quantization effects are simulated by self-consistent solutions of the Poisson and Schrodinger equations. The 6 x 6 k.p method is employed for the calculation of the valence subband structure in a junctionless nanowire pFET. The influence of stress/strain and crystallographic channel orientation on to the electrostatics in terms of subband structure, charge density, and C-V curve is systematically studied. (C) 2011 Elsevier Ltd. All rights reserved.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Oxford	Editor
	Language		Wos	000303033800007	Publication Date	2011-12-01
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0038-1101;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	1.58	Times cited	2	Open Access
	Notes	; ;			Approved	Most recent IF: 1.58; 2012 IF: 1.482
	Call Number	UA @ lucian @ c:irua:98245			Serial	2786
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	Author	Scalise, E.; Houssa, M.; Pourtois, G.; Afanas'ev, V.V.; Stesmans, A.
	Title	First-principles study of strained 2D MoS₂			Type	A1 Journal article
	Year	2014	Publication	Physica. E: Low-dimensional systems and nanostructures	Abbreviated Journal	Physica E
	Volume	56	Issue		Pages	416-421
	Keywords	A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	The electronic and vibrational properties of 2D honeycomb structures of molybdenum disulfide (MoS2) subjected to strain have been investigated using first-principles calculations based on density functional theory. We have studied the evolution of the electronic properties of bulk and layered MoS2, going down from a few layers up to a mono-layer, and next investigated the effect of bi-axial strain on their electronic structure and vibrational frequencies. Both for tensile and compressive biaxial strains, the shrinking of the energy band-gap of MoS2 with increasing level of applied strain is observed and a transition limit of the system from semiconducting to metallic is predicted to occur for strains in the range of 8-10%. We also found a progressive downshift (upshift) of both the E-2g(1) and A(1g) Raman active modes with increasing level of applied tensile (compressive) strain. Interestingly, significant changes in the curvature of the conduction and valence band near their extrema upon the application of strain are also predicted, with correlated variations of the electron and hole effective masses. These changes present interesting possibilities for engineering the electronic properties of 2D structures of MoS2. (C) 2012 Elsevier B.V. All rights reserved.
	Address
	Corporate Author				Thesis
	Publisher	North-Holland	Place of Publication	Amsterdam	Editor
	Language		Wos	000330815800070	Publication Date	2012-08-08
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1386-9477;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.221	Times cited	72	Open Access
	Notes				Approved	Most recent IF: 2.221; 2014 IF: 2.000
	Call Number	UA @ lucian @ c:irua:115761			Serial	1220
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	Author	van den Broek, B.; Houssa, M.; Pourtois, G.; Afanas'ev, V.V.; Stesmans, A.
	Title	Current-voltage characteristics of armchair Sn nanoribbons			Type	A1 Journal article
	Year	2014	Publication	Physica status solidi: rapid research letters	Abbreviated Journal	Phys Status Solidi-R
	Volume	8	Issue	11	Pages	931-934
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Two-dimensional group-IV lattices silicene and germanene are known to share many of graphene's remarkable mechanical and electronic properties. Due to the out-of-plane buckling of the former materials, there are more means of electronic funtionalization, e.g. by applying uniaxial strain or an out-of-plane electric field. We consider monolayer hexagonal Sn (stanene) as an ideal candidate to feasibly implement and exploit graphene physics for nanoelectronic applications: with increased out-of-plane buckling and sizable spin-orbit coupling it lends itself to improved Dirac cone engineering. We investigate the ballistic charge transport regime of armchair Sn nanoribbons, classified according to the ribbon width W = {3m – 1, 3m, 3m + 1} with integer m. We study transport through (non-magnetic) armchair ribbons using a combination of density functional theory and non-equilibrium Green's functions. Sn ribbons have earlier current onsets and carry currents 20% larger than C/Si/Ge-nanoribbons as the contact resistance of these ribbons is found to be comparable. ((c) 2014 WILEY-VCH Verlag GmbH &Co. KGaA, Weinheim)
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Berlin	Editor
	Language		Wos	000345274300009	Publication Date	2014-09-25
	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	9	Open Access
	Notes				Approved	Most recent IF: 3.032; 2014 IF: 2.142
	Call Number	UA @ lucian @ c:irua:122148			Serial	594
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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	Clima, S.; Garbin, D.; Opsomer, K.; Avasarala, N.S.; Devulder, W.; Shlyakhov, I.; Keukelier, J.; Donadio, G.L.; Witters, T.; Kundu, S.; Govoreanu, B.; Goux, L.; Detavernier, C.; Afanas'ev, V.; Kar, G.S.; Pourtois, G.
	Title	Ovonic threshold-switching GexSey chalcogenide materials : stoichiometry, trap nature, and material relaxation from first principles			Type	A1 Journal article
	Year	2020	Publication	Physica Status Solidi-Rapid Research Letters	Abbreviated Journal	Phys Status Solidi-R
	Volume		Issue		Pages	1900672
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Density functional theory simulations are used to identify the structural factors that define the material properties of ovonic threshold switches (OTS). They show that the nature of mobility-gap trap states in amorphous Ge-rich Ge50Se50 is related to Ge-Ge bonds, whereas in Se-rich Ge30Se70 the Ge valence-alternating-pairs and Se lone-pairs dominate. To obtain a faithful description of the electronic structure and delocalization of states, it is required to combine hybrid exchange-correlation functionals with large unit-cell models. The extent of localization of electronic states depends on the applied external electric field. Hence, OTS materials undergo structural changes during electrical cycling of the device, with a decrease in the population of less exothermic Ge-Ge bonds in favor of more exothermic Ge-Se. This reduces the amount of charge traps, which translates into coordination changes, an increase in mobility-gap, and subsequently changes in the selector-device electrical parameters. The threshold voltage drift process can be explained by natural evolution of the nonpreferred Ge-Ge bonds (or “chains”/clusters thereof) in Ge-rich GexSe1-x. The effect of extrinsic doping is shown for Si and N, which introduce strong covalent bonds into the system, increase both mobility-gap and crystallization temperature, and decrease the leakage current.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000512431100001	Publication Date	2020-01-28
	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	2.8	Times cited	3	Open Access
	Notes	; This work was carried out in the framework of the imec Core CMOS-Emerging Memory Program. Financial support from EU H2020-NMBPTO-IND-2018 project “INTERSECT” (Grant No. 814487) is acknowledged. ;			Approved	Most recent IF: 2.8; 2020 IF: 3.032
	Call Number	UA @ admin @ c:irua:166492			Serial	6575
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	Author	de de Meux, A.J.; Bhoolokam, A.; Pourtois, G.; Genoe, J.; Heremans, P.
	Title	Oxygen vacancies effects in a-IGZO : formation mechanisms, hysteresis, and negative bias stress effects			Type	A1 Journal article
	Year	2017	Publication	Physica status solidi : A : applications and materials science	Abbreviated Journal	Phys Status Solidi A
	Volume	214	Issue	6	Pages	1600889
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	The amorphous oxide semiconductor Indium-Gallium-Zinc-Oxide (a-IGZO) has gained a large technological relevance as a semiconductor for thin-film transistors in active-matrix displays. Yet, major questions remain unanswered regarding the atomic origin of threshold voltage control, doping level, hysteresis, negative bias stress (NBS), and negative bias illumination stress (NBIS). We undertake a systematic study of the effects of oxygen vacancies on the properties of a-IGZO by relating experimental observations to microscopic insights gained from first-principle simulations. It is found that the amorphous nature of the semiconductor allows unusually large atomic relaxations. In some cases, oxygen vacancies are found to behave as perfect shallow donors without the formation of structural defects. Once structural defects are formed, their transition states can vary upon charge and discharge cycles. We associate this phenomenon to a possible presence of hysteresis in the transfer curve of the devices. Under NBS, the creation of oxygen vacancies becomes energetically very stable, hence thermodynamically very likely. This generation process is correlated with the occurrence of the negative bias stress instabilities observed in a-IGZO transistors. While oxygen vacancies can therefore be related to NBS and hysteresis, it appears unlikely from our results that they are direct causes of NBIS, contrary to common belief.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000403339900012	Publication Date	2017-03-02
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1862-6300	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	1.775	Times cited	8	Open Access	Not_Open_Access
	Notes				Approved	Most recent IF: 1.775
	Call Number	UA @ lucian @ c:irua:144219			Serial	4678
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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	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	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
Permanent link to this record



	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
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	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	Houssa, M.; van den Broek, B.; Scalise, E.; Pourtois, G.; Afanas'ev, V.V.; Stesmans, A.
	Title	An electric field tunable energy band gap at silicene/(0001) ZnS interfaces			Type	A1 Journal article
	Year	2013	Publication	Physical chemistry, chemical physics	Abbreviated Journal	Phys Chem Chem Phys
	Volume	15	Issue	11	Pages	3702-3705
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	The interaction of silicene, the silicon counterpart of graphene, with (0001) ZnS surfaces is investigated theoretically, using first-principles simulations. The charge transfer occurring at the silicene/(0001) ZnS interface leads to the opening of an indirect energy band gap of about 0.7 eV in silicene. Remarkably, the nature (indirect or direct) and magnitude of the energy band gap of silicene can be controlled by an external electric field: the energy gap is predicted to become direct for electric fields larger than about 0.5 V angstrom(-1), and the direct energy gap decreases approximately linearly with the applied electric field. The predicted electric field tunable energy band gap of the silicene/(0001) ZnS interface is very promising for its potential use in nanoelectronic devices.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Cambridge	Editor
	Language		Wos	000315165100002	Publication Date	2013-01-29
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1463-9076;1463-9084;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.123	Times cited	74	Open Access
	Notes				Approved	Most recent IF: 4.123; 2013 IF: 4.198
	Call Number	UA @ lucian @ c:irua:107702			Serial	94
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	Author	Schoeters, B.; Neyts, E.C.; Khalilov, U.; Pourtois, G.; Partoens, B.
	Title	Stability of Si epoxide defects in Si nanowires : a mixed reactive force field/DFT study			Type	A1 Journal article
	Year	2013	Publication	Physical chemistry, chemical physics	Abbreviated Journal	Phys Chem Chem Phys
	Volume	15	Issue	36	Pages	15091-15097
	Keywords	A1 Journal article; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Modeling the oxidation process of silicon nanowires through reactive force field based molecular dynamics simulations suggests that the formation of Si epoxide defects occurs both at the Si/SiOx interface and at the nanowire surface, whereas for flat surfaces, this defect is experimentally observed to occur only at the interface as a result of stress. In this paper, we argue that the increasing curvature stabilizes the defect at the nanowire surface, as suggested by our density functional theory calculations. The latter can have important consequences for the opto-electronic properties of thin silicon nanowires, since the epoxide induces an electronic state within the band gap. Removing the epoxide defect by hydrogenation is expected to be possible but becomes increasingly difficult with a reduction of the diameter of the nanowires.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Cambridge	Editor
	Language		Wos	000323520600029	Publication Date	2013-07-16
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1463-9076;1463-9084;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.123	Times cited	3	Open Access
	Notes	; BS gratefully acknowledges financial support of the IWT, Institute for the Promotion of Innovation by Science and Technology in Flanders, via the SBO project “SilaSol”. This work was carried out using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen, a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish government and the Universiteit Antwerpen. ;			Approved	Most recent IF: 4.123; 2013 IF: 4.198
	Call Number	UA @ lucian @ c:irua:110793			Serial	3130
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	Author	Mees, M.J.; Pourtois, G.; Rosciano, F.; Put, B.; Vereecken, P.M.; Stesmans, A.
	Title	First-principles material modeling of solid-state electrolytes with the spinel structure			Type	A1 Journal article
	Year	2014	Publication	Physical chemistry, chemical physics	Abbreviated Journal	Phys Chem Chem Phys
	Volume		Issue		Pages
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Ionic diffusion through the novel (AlxMg1-2xLix)Al2O4 spinel electrolyte is investigated using first-principles calculations, combined with the Kinetic Monte Carlo algorithm. We observe that the ionic diffusion increases with the lithium content x. Furthermore, the structural parameters, formation enthalpies and electronic structures of (AlxMg1-2xLix)Al2O4 are calculated for various stoichiometries. The overall results indicate the (AlxMg1-2xLix)Al2O4 stoichiometries x = 0.2...0.3 as most promising. The (AlxMg1-2xLix)Al2O4 electrolyte is a potential candidate for the all-spinel solid-state battery stack, with the material epitaxially grown between well-known spinel electrodes, such as LiyMn2O4 and Li4+3yTi5O12 (y = 0...1). Due to their identical crystal structure, a good electrolyte-electrode interface is expected.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Cambridge	Editor
	Language		Wos	000332395700048	Publication Date	2014-02-07
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1463-9076; 1463-9084	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.123	Times cited	8	Open Access
	Notes				Approved	Most recent IF: 4.123; 2014 IF: 4.493
	Call Number	UA @ lucian @ c:irua:128893			Serial	4520
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	Author	Dabral, A.; Lu, A.K.A.; Chiappe, D.; Houssa, M.; Pourtois, G.
	Title	A systematic study of various 2D materials in the light of defect formation and oxidation			Type	A1 Journal article
	Year	2019	Publication	Physical chemistry, chemical physics	Abbreviated Journal	Phys Chem Chem Phys
	Volume	21	Issue	3	Pages	1089-1099
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	The thermodynamic aspects of various 2D materials are explored using Density Functional Theory (DFT). Various metal chalcogenides (MX2, M = metal, chalcogen X = S, Se, Te) are investigated with respect to their interaction and stability under different ambient conditions met in the integration process of a transistor device. Their interaction with high- dielectrics is also addressed, in order to assess their possible integration in Complementary Metal Oxide Semiconductor (CMOS) field effect transistors. 2D materials show promise for high performance nanoelectronic devices, but the presence of defects (vacancies, grain boundaries,...) can significantly impact their electronic properties. To assess the impact of defects, their enthalpies of formation and their signature levels in the density of states have been studied. We find, consistently with literature reports, that chalcogen vacancies are the most likely source of defects. It is shown that while pristine 2D materials are in general stable whenever set in contact with different ambient atmospheres, the presence of defective sites affects the electronic properties of the 2D materials to varying degrees. We observe that all the 2D materials studied in the present work show strong reactivity towards radical oxygen plasma treatments while reactivity towards other common gas phase chemical such as O-2 and H2O and groups present at the high- surface varies significantly between species. While energy band-gaps, effective masses and contact resistivities are key criteria in selection of 2D materials for scaled CMOS and tunneling based devices, the phase and ambient stabilities might also play a very important role in the development of reliable nanoelectronic applications.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000456147000009	Publication Date	2018-12-19
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1463-9076; 1463-9084	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.123	Times cited	1	Open Access	Not_Open_Access
	Notes				Approved	Most recent IF: 4.123
	Call Number	UA @ admin @ c:irua:156715			Serial	5267
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	Author	Khalilov, U.; Pourtois, G.; Bogaerts, A.; van Duin, A.C.T.; Neyts, E.C.
	Title	Reactive molecular dynamics simulations on SiO₂-coated ultra-small Si-nanowires			Type	A1 Journal article
	Year	2013	Publication	Nanoscale	Abbreviated Journal	Nanoscale
	Volume	5	Issue	2	Pages	719-725
	Keywords	A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	The application of coreshell SiSiO2 nanowires as nanoelectronic devices strongly depends on their structure, which is difficult to tune precisely. In this work, we investigate the formation of the coreshell nanowires at the atomic scale, by reactive molecular dynamics simulations. The occurrence of two temperature-dependent oxidation mechanisms of ultra-small diameter Si-NWs is demonstrated. We found that control over the Si-core radius and the SiOx (x ≤ 2) oxide shell is possible by tuning the growth temperature and the initial Si-NW diameter. Two different structures were obtained, i.e., ultrathin SiO2 silica nanowires at high temperature and Si core\|ultrathin SiO2 silica nanowires at low temperature. The transition temperature is found to linearly decrease with the nanowire curvature. Finally, the interfacial stress is found to be responsible for self-limiting oxidation, depending on both the initial Si-NW radius and the oxide growth temperature. These novel insights allow us to gain control over the exact morphology and structure of the wires, as is needed for their application in nanoelectronics.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Cambridge	Editor
	Language		Wos	000313426200036	Publication Date	2012-11-16
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2040-3364;2040-3372;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	7.367	Times cited	17	Open Access
	Notes				Approved	Most recent IF: 7.367; 2013 IF: 6.739
	Call Number	UA @ lucian @ c:irua:102584			Serial	2824
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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.; van den Broek, B.; Afanas'ev, V.; Stesmans, A.
	Title	Vibrational properties of silicene and germanene			Type	A1 Journal article
	Year	2013	Publication	Nano Research	Abbreviated Journal	Nano Res
	Volume	6	Issue	1	Pages	19-28
	Keywords	A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	The structural and vibrational properties of two-dimensional hexagonal silicon (silicene) and germanium (germanene) are investigated by means of first-principles calculations. It is predict that the silicene (germanene) structure with a small buckling of 0.44 (0.7 ) and bond lengths of 2.28 (2.44 ) is energetically the most favorable, and it does not exhibit imaginary phonon mode. The calculated non-resonance Raman spectra of silicene is characterized by a main peak at about 575 cm(-1), namely the G-like peak. For germanene, the highest peak is at about 290 cm(-1). Extensive calculations on armchair silicene nanoribbons and armchair germanene nanoribbons are also performed, with and without hydrogenation of the edges. The studies reveal other Raman peaks mainly distributed at lower frequencies than the G-like peak which could be attributed to the defects at the edges of the ribbons, thus not present in the Raman spectra of non-defective silicene and germanene. Particularly the Raman peak corresponding to the D mode is found to be located at around 515 cm(-1) for silicene and 270 cm(-1) for germanene. The calculated G-like and the D peaks are likely the fingerprints of the Raman spectra of the low-buckled structures of silicene and germanene.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000313658800003	Publication Date	2012-12-17
	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	105	Open Access
	Notes				Approved	Most recent IF: 7.354; 2013 IF: 6.963
	Call Number	UA @ lucian @ c:irua:110106			Serial	3846
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	Author	van den Broek, B.; Houssa, M.; Lu, A.; Pourtois, G.; Afanas'ev, V.; Stesmans, A.
	Title	Silicene nanoribbons on transition metal dichalcogenide substrates : effects on electronic structure and ballistic transport			Type	A1 Journal article
	Year	2016	Publication	Nano Research	Abbreviated Journal	Nano Res
	Volume	9	Issue	9	Pages	3394-3406
	Keywords	A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	The idea of stacking multiple monolayers of different two-dimensional materials has become a global pursuit. In this work, a silicene armchair nanoribbon of width W and van der Waals-bonded to different transition-metal dichalcogenide (TMD) bilayer substrates MoX2 and WX2, where X = S, Se, Te is considered. The orbital resolved electronic structure and ballistic transport properties of these systems are simulated by employing van der Waals-corrected density functional theory and nonequilibrium Green's functions. We find that the lattice mismatch with the underlying substrate determines the electronic structure, correlated with the silicene buckling distortion and ultimately with the contact resistance of the two-terminal system. The smallest lattice mismatch, obtained with the MoTe2 substrate, results in the silicene ribbon properties coming close to those of a freestanding one. With the TMD bilayer acting as a dielectric layer, the electronic structure is tunable from a direct to an indirect semiconducting layer, and subsequently to a metallic electronic dispersion layer, with a moderate applied perpendicular electric field.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000386770300018	Publication Date	2016-08-20
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1998-0124	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	7.354	Times cited	2	Open Access
	Notes				Approved	Most recent IF: 7.354
	Call Number	UA @ lucian @ c:irua:138210			Serial	4469
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	Author	Pourtois, G.; Lauwers, A.; Kittl, J.; Pantisano, L.; Sorée, B.; De Gendt, S.; Magnus, W.; Heyns, A.; Maex, K.
	Title	First-principle calculations on gate/dielectric interfaces : on the origin of work function shifts			Type	A1 Journal article
	Year	2005	Publication	Microelectronic engineering	Abbreviated Journal	Microelectron Eng
	Volume	80	Issue		Pages	272-279
	Keywords	A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	The impact of interfacial chemistry occurring at dielectric/gate interface of P-MOS and N-MOS devices is reviewed through a quick literature survey. A specific emphasis is put on the way the bond polarization that occurs between a dielectric and a metal substrate impacts on the gate work function. First-principle simulations are then used to study the work function changes induced by dopant aggregation in nickel monosilicide metal gates. It is shown that the changes are a natural consequence of the variation of the interface polarization.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Amsterdam	Editor
	Language		Wos	000231517000062	Publication Date	2005-06-05
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0167-9317;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	1.806	Times cited	31	Open Access
	Notes				Approved	Most recent IF: 1.806; 2005 IF: 1.347
	Call Number	UA @ lucian @ c:irua:95095			Serial	1199
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	Author	Clima, S.; Govoreanu, B.; Jurczak, M.; Pourtois, G.
	Title	HfO_x as RRAM material : first principles insights on the working principles			Type	A1 Journal article
	Year	2014	Publication	Microelectronic engineering	Abbreviated Journal	Microelectron Eng
	Volume	120	Issue		Pages	13-18
	Keywords	A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	First-principles simulations were employed to gain atomistic insights on the working principles of amorphous HfO2 based Resistive Random Access Memory stack: the nature of the defect responsible for the switching between the High and Low Resistive States has been unambiguously identified to be the substoichiometric Hf sites (commonly called oxygen vacancy-V-O) and the kinetics of the process have been investigated through the study of O diffusion. Also the role of each material layer in the TiN/HfO2/Hf/TiN RRAM stack and the impact of the deposition techniques have been examined: metallic Hf sputtering is needed to provide an oxygen exchange layer that plays the role of defect buffer. TiN shall be a good defect barrier for O but a bad defect buffer layer. A possible scenario to explain the device degradation (switching failure) mechanism has been proposed – the relaxation of the metastable amorphous phase towards crystalline structure leads to denser, more structured cluster that can increase the defect migration barriers. (C) 2013 Elsevier B.V. All rights reserved.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Amsterdam	Editor
	Language		Wos	000336697300004	Publication Date	2013-08-19
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0167-9317;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	1.806	Times cited	22	Open Access
	Notes				Approved	Most recent IF: 1.806; 2014 IF: 1.197
	Call Number	UA @ lucian @ c:irua:117767			Serial	3535
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	Author	Clima, S.; Garbin, D.; Devulder, W.; Keukelier, J.; Opsomer, K.; Goux, L.; Kar, G.S.; Pourtois, G.
	Title	Material relaxation in chalcogenide OTS SELECTOR materials			Type	A1 Journal article
	Year	2019	Publication	Microelectronic engineering	Abbreviated Journal	Microelectron Eng
	Volume	215	Issue	215	Pages	110996
	Keywords	A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Nature of the mobility-gap states in amorphous Ge-rich Ge50Se50 was found to be related to homopolar Ge bonds in the chains/clusters of Ge atoms. Threshold switching material suffers Ge-Ge bond concentration drift during material ageing, which can explain the observed reliability of the aGe(50)Se(50) selector devices. Strong Ge-N bonds were introduced to alleviate the observed instability.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000480665600008	Publication Date	2019-05-21
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0167-9317	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	1.806	Times cited	1	Open Access
	Notes				Approved	Most recent IF: 1.806
	Call Number	UA @ admin @ c:irua:161905			Serial	6308
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	Author	Hardy, A.; Van Elshocht, S.; De Dobbelaere, C.; Hadermann, J.; Pourtois, G.; De Gendt, S.; Afanas'ev, V.V.; Van Bael, M.K.
	Title	Properties and thermal stability of solution processed ultrathin, high-k bismuth titanate (Bi₂Ti₂O₇) films			Type	A1 Journal article
	Year	2012	Publication	Materials research bulletin	Abbreviated Journal	Mater Res Bull
	Volume	47	Issue	3	Pages	511-517
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Ultrathin bismuth titanate films (Bi2Ti2O7, 5-25 nm) are deposited onto SiO2/Si substrates by aqueous chemical solution deposition and their evolution during annealing is studied. The films crystallize into a preferentially oriented, pure pyrochlore phase between 500 and 700 degrees C, depending on the film thickness and the total thermal budget. Crystallization causes a strong increase of surface roughness compared to amorphous films. An increase of the interfacial layer thickness is observed after anneal at 600 degrees C, together with intermixing of bismuth with the substrate as shown by TEM-EDX. The band gap was determined to be similar to 3 eV from photoconductivity measurements and high dielectric constants between 30 and 130 were determined from capacitance voltage measurements, depending on the processing conditions. (C) 2012 Elsevier Ltd. All rights reserved.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	New York, N.Y.	Editor
	Language		Wos	000301994100001	Publication Date	2012-01-10
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0025-5408;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.446	Times cited		Open Access
	Notes				Approved	Most recent IF: 2.446; 2012 IF: 1.913
	Call Number	UA @ lucian @ c:irua:97797			Serial	2727
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	Author	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	de de Meux, A.J.; Pourtois, G.; Genoe, J.; Heremans, P.
	Title	Origin of the apparent delocalization of the conduction band in a high-mobility amorphous semiconductor			Type	A1 Journal article
	Year	2017	Publication	Journal of physics : condensed matter	Abbreviated Journal	J Phys-Condens Mat
	Volume	29	Issue	25	Pages	255702
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	In this paper, we show that the apparent delocalization of the conduction band reported from first-principles simulations for the high-mobility amorphous oxide semiconductor InGaZnO4 (a-IGZO) is an artifact induced by the periodic conditions imposed to the model. Given a sufficiently large unit-cell dimension (over 40 angstrom), the conduction band becomes localized. Such a model size is up to four times the size of commonly used models for the study of a-IGZO. This finding challenges the analyses done so far on the nature of the defects and on the interpretation of numerous electrical measurements. In particular, we re-interpret the meaning of the computed effective mass reported so far in literature. Our finding also applies to materials such as SiZnSnO, ZnSnO, InZnSnO, In2O3 or InAlZnO4 whose models have been reported to display a fully delocalized conduction band in the amorphous phase.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	London	Editor
	Language		Wos	000402434900002	Publication Date	2017-02-15
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0953-8984	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.649	Times cited	5	Open Access	Not_Open_Access
	Notes				Approved	Most recent IF: 2.649
	Call Number	UA @ lucian @ c:irua:144183			Serial	4676
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