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	Author	Schoeters, B.; Leenaerts, O.; Pourtois, G.; Partoens, B.
	Title	Ab-initio study of the segregation and electronic properties of neutral and charged B and P dopants in Si and Si/SiO2 nanowires			Type	A1 Journal article
	Year	2015	Publication	Journal of applied physics	Abbreviated Journal	J Appl Phys
	Volume	118	Issue	118	Pages	104306
	Keywords	A1 Journal article; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	We perform first-principles calculations to investigate the preferred positions of B and P dopants, both neutral and in their preferred charge state, in Si and Si/SiO2 core-shell nanowires (NWs). In order to understand the observed trends in the formation energy, we isolate the different effects that determine these formation energies. By making the distinction between the unrelaxed and the relaxed formation energy, we separate the impact of the relaxation from that of the chemical environment. The unrelaxed formation energies are determined by three effects: (i) the effect of strain caused by size mismatch between the dopant and the host atoms, (ii) the local position of the band edges, and (iii) a screening effect. In the case of the SiNW (Si/SiO2 NW), these effects result in an increase of the formation energy away from the center (interface). The effect of relaxation depends on the relative size mismatch between the dopant and host atoms. A large size mismatch causes substantial relaxation that reduces the formation energy considerably, with the relaxation being more pronounced towards the edge of the wires. These effects explain the surface segregation of the B dopants in a SiNW, since the atomic relaxation induces a continuous drop of the formation energy towards the edge. However, for the P dopants, the formation energy starts to rise when moving from the center but drops to a minimum just next to the surface, indicating a different type of behavior. It also explains that the preferential location for B dopants in Si/SiO2 core-shell NWs is inside the oxide shell just next to the interface, whereas the P dopants prefer the positions next to the interface inside the Si core, which is in agreement with recent experiments. These preferred locations have an important impact on the electronic properties of these core-shell NWs. Our simulations indicate the possibility of hole gas formation when B segregates into the oxide shell.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000361636900031	Publication Date	2015-09-09
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0021-8979	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.068	Times cited	3	Open Access
	Notes	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: 2.068; 2015 IF: 2.183
	Call Number	c:irua:128729			Serial	4056
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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	Pourtois, G.; Dabral, A.; Sankaran, K.; Magnus, W.; Yu, H.; de de Meux, A.J.; Lu, A.K.A.; Clima, S.; Stokbro, K.; Schaekers, M.; Houssa, M.; Collaert, N.; Horiguchi, N.
	Title	Probing the intrinsic limitations of the contact resistance of metal/semiconductor interfaces through atomistic simulations			Type	P1 Proceeding
	Year	2017	Publication	Semiconductors, Dielectrics, And Metals For Nanoelectronics 15: In Memory Of Samares Kar	Abbreviated Journal
	Volume		Issue		Pages	303-311
	Keywords	P1 Proceeding; Engineering sciences. Technology; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	In this contribution, we report a fundamental study of the factors that set the contact resistivity between metals and highly doped semiconductors. We investigate the case of n-type doped Si contacted with amorphous TiSi combining first-principles calculations with Non-Equilibrium Green functions transport simulations. The intrinsic contact resistivity is found to saturate at similar to 2x10(-10) Omega.cm(2) with the doping concentration and sets an intrinsic limit to the ultimate contact resistance achievable for n-doped Si vertical bar amorphous-TiSi. This limit arises from the intrinsic properties of the semiconductor and of the metal such as their electron effective masses and Fermi energies. We illustrate that, in this regime, contacting metals with a heavy electron effective mass helps reducing the interface intrinsic contact resistivity.
	Address
	Corporate Author				Thesis
	Publisher	Electrochemical soc inc	Place of Publication	Pennington	Editor
	Language		Wos	000426271800028	Publication Date	2017-10-17
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume	80	Series Issue	1	Edition
	ISSN	978-1-62332-470-4; 978-1-60768-818-1	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor		Times cited	1	Open Access	Not_Open_Access
	Notes	; ;			Approved	Most recent IF: NA
	Call Number	UA @ lucian @ c:irua:149966			Serial	4976
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	Author	Khanam, A.; Vohra, A.; Slotte, J.; Makkonen, I.; Loo, R.; Pourtois, G.; Vandervorst, W.
	Title	A demonstration of donor passivation through direct formation of V-As-i complexes in As-doped Ge_1-XSn_x			Type	A1 Journal article
	Year	2020	Publication	Journal Of Applied Physics	Abbreviated Journal	J Appl Phys
	Volume	127	Issue	19	Pages	195703
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Positron annihilation spectroscopy in the Doppler and coincidence Doppler mode was applied on Ge1 xSnx epitaxial layers, grown by chemical vapor deposition with different total As concentrations (1019-1021 cm3), high active As concentrations (1019 cm3), and similar Sn concentrations (5.9%-6.4%). Positron traps are identified as mono-vacancy complexes. Vacancy-As complexes, V-Asi, formed during the growth were studied to deepen the understanding of the electrical passivation of the Ge1 xSnx:As epilayers. Larger monovacancy complexes, V-Asi (i 2), are formed as the As doping increases. The total As concentration shows a significant impact on the saturation of the number of As atoms (i 1/4 4) around the vacancies in the sample epilayers. The presence of V-Asi complexes decreases the dopant activation in the Ge1 xSnx:As epilayers. Furthermore, the presence of Sn failed to hinder the formation of larger V-Asi complexes and thus failed to reduce the donor-deactivation.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000536196000003	Publication Date	2020-05-15
	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	3.2	Times cited		Open Access
	Notes	; ;			Approved	Most recent IF: 3.2; 2020 IF: 2.068
	Call Number	UA @ admin @ c:irua:170252			Serial	6447
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	Author	Mehta, A.N.; Mo, J.; Pourtois, G.; Dabral, A.; Groven, B.; Bender, H.; Favia, P.; Caymax, M.; Vandervorst, W.
	Title	Grain-boundary-induced strain and distortion in epitaxial bilayer MoS₂ lattice			Type	A1 Journal article
	Year	2020	Publication	Journal Of Physical Chemistry C	Abbreviated Journal	J Phys Chem C
	Volume	124	Issue	11	Pages	6472-6478
	Keywords	A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Grain boundaries between 60 degrees rotated and twinned crystals constitute the dominant type of extended line defects in two-dimensional transition metal dichalcogenides (2D MX2) when grown on a single crystalline template through van der Waals epitaxy. The two most common 60 degrees grain boundaries in MX2 layers, i.e., beta- and gamma-boundaries, introduce distinct distortion and strain into the 2D lattice. They impart a localized tensile or compressive strain on the subsequent layer, respectively, due to van der Waals coupling in bilayer MX2 as determined by combining atomic resolution electron microscopy, geometric phase analysis, and density functional theory. Based on these observations, an alternate route to strain engineering through controlling intrinsic van der Waals forces in homobilayer MX2 is proposed. In contrast to the commonly used external means, this approach enables the localized application of strain to tune the electronic properties of the 2D semiconducting channel in ultra-scaled nanoelectronic applications.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000526396000067	Publication Date	2020-02-21
	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	3.7	Times cited	2	Open Access
	Notes	; ;			Approved	Most recent IF: 3.7; 2020 IF: 4.536
	Call Number	UA @ admin @ c:irua:168625			Serial	6528
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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	Vohra, A.; Makkonen, I.; Pourtois, G.; Slotte, J.; Porret, C.; Rosseel, E.; Khanam, A.; Tirrito, M.; Douhard, B.; Loo, R.; Vandervorst, W.
	Title	Source/drain materials for Ge nMOS devices: phosphorus activation in epitaxial Si, Ge, Ge_1-xSn_x and Si_yGe_1-x-ySn_x			Type	A1 Journal article
	Year	2020	Publication	Ecs Journal Of Solid State Science And Technology	Abbreviated Journal	Ecs J Solid State Sc
	Volume	9	Issue	4	Pages	044010-44012
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	This paper benchmarks various epitaxial growth schemes based on n-type group-IV materials as viable source/drain candidates for Ge nMOS devices. Si:P grown at low temperature on Ge, gives an active carrier concentration as high as 3.5 x 10(20) cm(-3) and a contact resistivity down to 7.5 x 10(-9) Omega.cm(2). However, Si:P growth is highly defective due to large lattice mismatch between Si and Ge. Within the material stacks assessed, one option for Ge nMOS source/drain stressors would be to stack Si:P, deposited at contact level, on top of a selectively grown n-SiyGe1-x-ySnx at source/drain level, in line with the concept of Si passivation of n-Ge surfaces to achieve low contact resistivities as reported in literature (Martens et al. 2011 Appl. Phys. Lett., 98, 013 504). The saturation in active carrier concentration with increasing P (or As)-doping is the major bottleneck in achieving low contact resistivities for as-grown Ge or SiyGe1-x-ySnx. We focus on understanding various dopant deactivation mechanisms in P-doped Ge and Ge1-xSnx alloys. First principles simulation results suggest that P deactivation in Ge and Ge1-xSnx can be explained both by P-clustering and donor-vacancy complexes. Positron annihilation spectroscopy analysis, suggests that dopant deactivation in P-doped Ge and Ge1-xSnx is primarily due to the formation of P-n-V and SnmPn-V clusters. (C) 2020 The Author(s). Published on behalf of The Electrochemical Society by IOP Publishing Limited.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000531473500002	Publication Date	2020-04-27
	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	2.2	Times cited		Open Access
	Notes	; The imec core CMOS program members, European Commission, the TAKEMI5 ECSEL project, local authorities and the imec pilot line are acknowledged for their support. Air Liquide Advanced Materials is acknowledged for providing advanced precursor gases. A. V. acknowledges his long stay abroad grant and a grant for participation in congress abroad from the Research Foundation-Flanders (Application No. V410518N and K159219N). I. M. acknowledges financial support from Academy of Finland (Project Nos. 285 809, 293 932 and 319 178). CSC-IT Center for Science, Finland is acknowledged for providing the computational resources. ;			Approved	Most recent IF: 2.2; 2020 IF: 1.787
	Call Number	UA @ admin @ c:irua:169502			Serial	6607
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	Author	Dabral, A.; Pourtois, G.; Sankaran, K.; Magnus, W.; Yu, H.; de de Meux, A.J.; Lu, A.K.A.; Clima, S.; Stokbro, K.; Schaekers, M.; Collaert, N.; Horiguchi, N.; Houssa, M.
	Title	Study of the intrinsic limitations of the contact resistance of metal/semiconductor interfaces through atomistic simulations			Type	A1 Journal article
	Year	2018	Publication	ECS journal of solid state science and technology	Abbreviated Journal	Ecs J Solid State Sc
	Volume	7	Issue	6	Pages	N73-N80
	Keywords	A1 Journal article; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	In this contribution, we report a fundamental study of the factors that set the contact resistivity between metals and highly doped n-type 2D and 3D semiconductors. We investigate the case of n-type doped Si contacted with amorphous TiSi combining first principles calculations with Non-Equilibrium Green functions transport simulations. The evolution of the intrinsic contact resistivity with the doping concentration is found to saturate at similar to 2 x 10(-10) Omega.cm(2) for the case of TiSi and imposes an intrinsic limit to the ultimate contact resistance achievable for n-doped Silamorphous-TiSi (aTiSi). The limit arises from the intrinsic properties of the semiconductors and of the metals such as their electron effective masses and Fermi energies. We illustrate that, in this regime, contacting heavy electron effective mass metals with semiconductor helps reducing the interface intrinsic contact resistivity. This observation seems to hold true regardless of the 3D character of the semiconductor, as illustrated for the case of three 2D semiconducting materials, namely MoS2, ZrS2 and HfS2. (C) The Author(s) 2018. Published by ECS.
	Address
	Corporate Author				Thesis
	Publisher	Electrochemical society	Place of Publication	Pennington (N.J.)	Editor
	Language		Wos	000440836000004	Publication Date	2018-05-25
	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	2	Open Access	Not_Open_Access
	Notes	; The authors thank the imec core CMOS program members, the European Commission, its TAKEMI5 ECSEL research project and the local authorities for their support. ;			Approved	Most recent IF: 1.787
	Call Number	UA @ lucian @ c:irua:153205UA @ admin @ c:irua:153205			Serial	5130
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	Author	De Clercq, M.; Moors, K.; Sankaran, K.; Pourtois, G.; Dutta, S.; Adelmann, C.; Magnus, W.; Sorée, B.
	Title	Resistivity scaling model for metals with conduction band anisotropy			Type	A1 Journal article
	Year	2018	Publication	Physical review materials	Abbreviated Journal
	Volume	2	Issue	3	Pages	033801
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	It is generally understood that the resistivity of metal thin films scales with film thickness mainly due to grain boundary and boundary surface scattering. Recently, several experiments and ab initio simulations have demonstrated the impact of crystal orientation on resistivity scaling. The crystal orientation cannot be captured by the commonly used resistivity scaling models and a qualitative understanding of its impact is currently lacking. In this work, we derive a resistivity scaling model that captures grain boundary and boundary surface scattering as well as the anisotropy of the band structure. The model is applied to Cu and Ru thin films, whose conduction bands are (quasi-) isotropic and anisotropic, respectively. After calibrating the anisotropy with ab initio simulations, the resistivity scaling models are compared to experimental resistivity data and a renormalization of the fitted grain boundary reflection coefficient can be identified for textured Ru.
	Address
	Corporate Author				Thesis
	Publisher	American Physical Society	Place of Publication	College Park, Md	Editor
	Language		Wos	000426787600001	Publication Date	2018-03-07
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2475-9953	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor		Times cited		Open Access
	Notes	; The authors acknowledge the support by the Fonds National de la Recherche Luxembourg (ATTRACT Grant No. 7556175). ;			Approved	Most recent IF: NA
	Call Number	UA @ lucian @ c:irua:149866UA @ admin @ c:irua:149866			Serial	4947
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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	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	van den Broek, B.; Houssa, M.; Scalise, E.; Pourtois, G.; Afanas'ev, V.V.; Stesmans, A.
	Title	Two-dimensional hexagonal tin : ab initio geometry, stability, electronic structure and functionalization			Type	A1 Journal article
	Year	2014	Publication	2D materials	Abbreviated Journal	2D Mater
	Volume	1	Issue		Pages	021004
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	We study the structural, mechanical and electronic properties of the two-dimensional (2D) allotrope of tin: tinene/stanene using first-principles calculation within density functional theory, implemented in a set of computer codes. Continuing the trend of the group-IV 2D materials graphene, silicene and germanene; tinene is predicted to have a honeycomb lattice with lattice parameter of a(0) = 4.62 angstrom and a buckling of d(0) = 0.92 angstrom. The electronic dispersion shows a Dirac cone with zero gap at the Fermi energy and a Fermi velocity of v(F) = 0.97 x 10(6) m s(-1); including spin-orbit coupling yields a bandgap of 0.10 eV. The monolayer is thermally stable up to 700 K, as indicated by first-principles molecular dynamics, and has a phonon dispersion without imaginary frequencies. We explore applied electric field and applied strain as functionalization mechanisms. Combining these two mechanisms allows for an induced bandgap up to 0.21 eV, whilst retaining the linear dispersion, albeit with degraded electronic transport parameters.
	Address
	Corporate Author				Thesis
	Publisher	IOP Publishing	Place of Publication	Bristol	Editor
	Language		Wos	000353650400004	Publication Date	2014-08-27
	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	58	Open Access
	Notes				Approved	Most recent IF: 6.937; 2014 IF: NA
	Call Number	UA @ lucian @ c:irua:134432			Serial	4530
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	Author	Adelmann, C.; Wen, L.G.; Peter, A.P.; Pourtois, G.; et al.
	Title	Alternative metals for advanced interconnects			Type	P1 Proceeding
	Year	2014	Publication	2014 Ieee International Interconnect Technology Conference / Advanced Metallization Conference (iitc/amc)	Abbreviated Journal
	Volume		Issue		Pages	173-175
	Keywords	P1 Proceeding; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	We discuss the selection criteria for alternative metals in order to fulfill the requirements necessary for interconnects at half pitch values below 10 nm. The performance of scaled interconnects using transition metal germanides and CoAl alloys as metallization are studied and compared to conventional Cu and W interconnects.
	Address
	Corporate Author				Thesis
	Publisher	Ieee	Place of Publication	New york	Editor
	Language		Wos		Publication Date	0000-00-00
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	978-1-4799-5018-8	ISBN		Additional Links	UA library record; WoS full record;
	Impact Factor		Times cited		Open Access
	Notes				Approved	Most recent IF: NA
	Call Number	UA @ lucian @ c:irua:127033			Serial	91
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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	Sorée, B.; Magnus, W.; Pourtois, G.
	Title	Analytical and self-consistent quantum mechanical model for a surrounding gate MOS nanowire operated in JFET mode			Type	A1 Journal article
	Year	2008	Publication	Journal of computational electronics	Abbreviated Journal	J Comput Electron
	Volume	7	Issue	3	Pages	380-383
	Keywords	A1 Journal article; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	We derive an analytical model for the electrostatics and the drive current in a silicon nanowire operating in JFET mode. We show that there exists a range of nanowire radii and doping densities for which the nanowire JFET satisfies reasonable device characteristics. For thin nanowires we have developed a self-consistent quantum mechanical model to obtain the electronic structure.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	S.l.	Editor
	Language		Wos	000208473800067	Publication Date	2008-02-20
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1569-8025;1572-8137;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	1.526	Times cited	70	Open Access
	Notes				Approved	Most recent IF: 1.526; 2008 IF: NA
	Call Number	UA @ lucian @ c:irua:89504			Serial	107
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	Author	Goux, L.; Fantini, A.; Govoreanu, B.; Kar, G.; Clima, S.; Chen, Y.-Y.; Degraeve, R.; Wouters, D.J.; Pourtois, G.; Jurczak, M.
	Title	Asymmetry and switching phenomenology in TiN\ (Al₂O₃) \ HfO₂ \ Hf systems			Type	A1 Journal article
	Year	2012	Publication	ECS solid state letters	Abbreviated Journal	Ecs Solid State Lett
	Volume	1	Issue	4	Pages	63-65
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	In this letter, we address the bipolar resistive switching phenomenology in scaled TiN\HfO2\Hf cells. By means of stack engineering using a thin Al2O3 layer inserted either at the TiN\HfO2 or at the Hf\HfO2 interface, we demonstrate that the reset operation takes place close to the TiNanode. Due to the increase of the oxygen-vacancy profile from the TiN to the Hf interface, the filament-confining and wide band-gap Al2O3 layer should indeed be engineered at the interface with the TiN electrode in order to further improve the switching control and to allow reaching larger state resistances. (C) 2012 The Electrochemical Society. [DOI: 10.1149/2.003204ssl] All rights reserved.
	Address
	Corporate Author				Thesis
	Publisher	Electrochemical society	Place of Publication	Pennington (N.J.)	Editor
	Language		Wos	000318340300005	Publication Date	2012-08-23
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2162-8742;2162-8750;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	1.184	Times cited	11	Open Access
	Notes				Approved	Most recent IF: 1.184; 2012 IF: NA
	Call Number	UA @ lucian @ c:irua:108530			Serial	160
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	Author	Phung, Q.M.; Vancoillie, S.; Pourtois, G.; Swerts, J.; Pierloot, K.; Delabie, A.
	Title	Atomic layer deposition of ruthenium on a titanium nitride surface : a density functional theory study			Type	A1 Journal article
	Year	2013	Publication	The journal of physical chemistry: C : nanomaterials and interfaces	Abbreviated Journal	J Phys Chem C
	Volume	117	Issue	38	Pages	19442-19453
	Keywords	A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Because of its excellent properties in nanotechnology applications, atomic layer deposition of ruthenium (Ru) has been the subject of numerous experimental studies. Recently, two different Ru precursors were compared for plasma-enhanced atomic layer deposition (PEALD) of Ru, and their reactivity was found to be different. Inhibition was observed for bis(ethylcyclopentadienyl)ruthenium (Ru(EtCp)(2)), while nearly linear growth behavior was observed for (methylcyclopentadienyl-pyrrolyl)ruthenium (Ru(MeCp)Py). To understand this difference in reactivity, we investigate the adsorption of RuCp, and RuCpPy (i.e., without substituents) on a TiN surface using calculations based on periodic boundary conditions density functional theory (DFT) combined with experiments based on Rutherford backscattering spectroscopy (RBS). The calculations demonstrate that the RuCpPy precursor chemisorbs on the TiN(100) surface while the RuCp2 precursor only physisorbs. We propose a reaction mechanism for the chemisorption of RuCpPy. The area density of the calculated RuCpPy surface species is compared with the experimental values from RBS. The impact of a H-plasma is also investigated. The DFT calculations and experimental results from RBS provide insight into the adsorption processes of the RuCpPy and RuCp2 precursors on the TiN(100) surface.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Washington, D.C.	Editor
	Language		Wos	000330162500022	Publication Date	2013-08-28
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1932-7447;1932-7455;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.536	Times cited	6	Open Access
	Notes				Approved	Most recent IF: 4.536; 2013 IF: 4.835
	Call Number	UA @ lucian @ c:irua:114855			Serial	170
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	Author	Quan Manh, P.; Pourtois, G.; Swerts, J.; Pierloot, K.; Delabie, A.
	Title	Atomic layer deposition of Ruthenium on Ruthenium surfaces : a theoretical study			Type	A1 Journal article
	Year	2015	Publication	The journal of physical chemistry: C : nanomaterials and interfaces	Abbreviated Journal	J Phys Chem C
	Volume	119	Issue	119	Pages	6592-6603
	Keywords	A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Atomic, layer deposition,(ALD of ruthenium using two ruthenium precursors, i.e., Ru(C5H5)(2) (RuCp2) and Ru(C5H5)(C4H4N) (RuCpPy), is studied using density functional theory. By investigating the reaction mechanisms On bare ruthenium surfaces, i.e., (001), (101), and (100), and H-terminated surfaces, an atomistic insight in the Ru ALD is provided. The calculated results show that on the Ru surfaces both RuCp2 and RuCpPy an undergo dehydrogenation and ligand dissociation reactions. RuCpPy is more reactive than RuCp2. By forming a, strong, bond between N of Py and Ru of the surface, RuCpPy can easily chemisorb on the surfaces. The reactions of RuCp2,On the Surfaces are less favorable the adsorption is not strong enough This could be a,factor contributing to the higher growth-per-cycle of Ru using RuCpPy, as observed experimentally. By Studying, the adsorption on H-terminated Ru surfaces, We showed that H Can prevent the adsorption of the precursors, thus inhibiting the growth of Ru. Our calculations indicate that the H content on the surface can have an impact on the growth-per-cycle. Finally, our simulations also demonstrate large impacts of the surface structure on the reaction mechanisms. Of the three surfaces, the (100) surface, which is the less stable and has a zigzag surface structure, is also the most reactive one.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Washington, D.C.	Editor
	Language		Wos	000351970800015	Publication Date	2015-03-04
	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	10	Open Access
	Notes				Approved	Most recent IF: 4.536; 2015 IF: 4.772
	Call Number	c:irua:125544			Serial	171
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	Author	Khalilov, U.; Neyts, E.C.; Pourtois, G.; van Duin, A.C.T.
	Title	Can we control the thickness of ultrathin silica layers by hyperthermal silicon oxidation at room temperature?			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	50	Pages	24839-24848
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Using reactive molecular dynamics simulations by means of the ReaxFF potential, we studied the growth mechanism of ultrathin silica (SiO2) layers during hyperthermal oxidation at room temperature. Oxidation of Si(100){2 × 1} surfaces by both atomic and molecular oxygen was investigated in the energy range 15 eV. The oxidation mechanism, which differs from thermal oxidation, is discussed. In the case of oxidation by molecular O2, silica is quickly formed and the thickness of the formed layers remains limited compared to oxidation by atomic oxygen. The Si/SiO2 interfaces are analyzed in terms of partial charges and angle distributions. The obtained structures of the ultrathin SiO2 films are amorphous, including some intrinsic defects. This study is important for the fabrication of silica-based devices in the micro- and nanoelectronics industry, and more specifically for the fabrication of metal oxide semiconductor devices.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Washington, D.C.	Editor
	Language		Wos	000297947700050	Publication Date	2011-11-16
	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	36	Open Access
	Notes				Approved	Most recent IF: 4.536; 2011 IF: 4.805
	Call Number	UA @ lucian @ c:irua:94303			Serial	273
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	Author	Xu, X.; Vereecke, G.; Chen, C.; Pourtois, G.; Armini, S.; Verellen, N.; Tsai, W.K.; Kim, D.W.; Lee, E.; Lin, C.Y.; Van Dorpe, P.; Struyf, H.; Holsteyns, F.; Moshchalkov, V.; Indekeu, J.; De Gendt, S.;
	Title	Capturing wetting states in nanopatterned silicon			Type	A1 Journal article
	Year	2014	Publication	ACS nano	Abbreviated Journal	Acs Nano
	Volume	8	Issue	1	Pages	885-893
	Keywords	A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Spectacular progress in developing advanced Si circuits with reduced size, along the track of Moore's law, has been relying on necessary developments in wet cleaning of nanopatterned Si wafers to provide contaminant free surfaces. The most efficient cleaning is achieved when complete wetting can be realized. In this work, ordered arrays of silicon nanopillars on a hitherto unexplored small scale have been used to study the wetting behavior on nanomodulated surfaces in a substantial range of surface treatments and geometrical parameters. With the use of optical reflectance measurements, the nanoscale water imbibition depths have been measured and the transition to the superhydrophobic Cassie-Baxter state has been accurately determined. For pillars of high aspect ratio (about 15), the transition occurs even when the surface is grafted with a hydrophilic functional group. We have found a striking consistent deviation between the contact angle measurements and the straightforward application of the classical wetting models. Molecular dynamics simulations show that these deviations can be attributed to the long overlooked atomic-scale surface perturbations that are introduced during the nanofabrication process. When the transition condition is approached, transient states of partial imbibition that characterize intermediate states between the Wenzel and Cassie-Baxter states are revealed in our experiments.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000330542900092	Publication Date	2013-12-31
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1936-0851;1936-086X;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	13.942	Times cited	39	Open Access
	Notes				Approved	Most recent IF: 13.942; 2014 IF: 12.881
	Call Number	UA @ lucian @ c:irua:114871			Serial	276
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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	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	Neyts, E.; Maeyens, A.; Pourtois, G.; Bogaerts, A.
	Title	A density-functional theory simulation of the formation of Ni-doped fullerenes by ion implantation			Type	A1 Journal article
	Year	2011	Publication	Carbon	Abbreviated Journal	Carbon
	Volume	49	Issue	3	Pages	1013-1017
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Using self-consistent KohnSham density-functional theory molecular dynamics simulations, we demonstrate the theoretical possibility to synthesize NiC60, the incarfullerene Ni@C60 and the heterofullerene C59Ni in an ion implantation setup. The corresponding formation mechanisms of all three complexes are elucidated as a function of the ion implantation energy and impact location, suggesting possible routes for selectively synthesizing these complexes.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Oxford	Editor
	Language		Wos	000286683500032	Publication Date	2010-11-14
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0008-6223;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	6.337	Times cited	13	Open Access
	Notes				Approved	Most recent IF: 6.337; 2011 IF: 5.378
	Call Number	UA @ lucian @ c:irua:85139			Serial	639
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	Author	Clima, S.; Kaczer, B.; Govoreanu, B.; Popovici, M.; Swerts, J.; Verhulst, A.S.; Jurczak, M.; De Gendt, S.; Pourtois, G.
	Title	Determination of ultimate leakage through rutile TiO₂ and tetragonal ZrO₂ from ab initio complex band calculations			Type	A1 Journal article
	Year	2013	Publication	IEEE electron device letters	Abbreviated Journal	Ieee Electr Device L
	Volume	34	Issue	3	Pages	402-404
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	First-principle complex band structures have been computed for rutile TiO2 and tetragonal ZrO2 insulating materials that are of current technological relevance to dynamic random accessmemorymetal-insulator-metal (MIM) capacitors. From the magnitude of the complex wave vectors in different orientations, the most penetrating orientations have been identified. Tunneling effective masses m(tunnel) have been extracted, are shown to be a crucial parameter for the intrinsic leakage, and are identified to be an important parameter in further scaling of MIM capacitors.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000315723000024	Publication Date	2013-01-31
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0741-3106;1558-0563;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.048	Times cited	3	Open Access
	Notes				Approved	Most recent IF: 3.048; 2013 IF: 3.023
	Call Number	UA @ lucian @ c:irua:108295			Serial	680
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	Author	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	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.; Adelmann, C.; Tokei, Z.; Pourtois, G.
	Title	Exploring alternative metals to Cu and W for interconnects : an ab initio Insight			Type	P1 Proceeding
	Year	2014	Publication	2014 Ieee International Interconnect Technology Conference / Advanced Metallization Conference (iitc/amc)	Abbreviated Journal
	Volume		Issue		Pages	193-195
	Keywords	P1 Proceeding; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	The properties of alternative metals to Cu and W for interconnect applications are reviewed based on first-principles simulations and benchmarked in terms of intrinsic bulk resistivity and electromigration.
	Address
	Corporate Author				Thesis
	Publisher	Ieee	Place of Publication	New york	Editor
	Language		Wos		Publication Date	0000-00-00
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	978-1-4799-5018-8	ISBN		Additional Links	UA library record; WoS full record;
	Impact Factor		Times cited		Open Access
	Notes				Approved	Most recent IF: NA
	Call Number	UA @ lucian @ c:irua:127034			Serial	1149
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