Records |
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 |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000303755700006 |
Publication Date |
2012-05-08 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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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 ![sorted by Call Number field, descending order (down)](img/sort_desc.gif) |
UA @ lucian @ c:irua:99122 |
Serial |
2538 |
Permanent link to this record |
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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 |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000305092400002 |
Publication Date |
2012-05-16 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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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 ![sorted by Call Number field, descending order (down)](img/sort_desc.gif) |
UA @ lucian @ c:irua:99090 |
Serial |
1082 |
Permanent link to this record |
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Author |
Khalilov, U.; Pourtois, G.; van Duin, A.C.T.; Neyts, E.C. |
Title |
Self-limiting oxidation in small-diameter Si nanowires |
Type |
A1 Journal article |
Year |
2012 |
Publication |
Chemistry of materials |
Abbreviated Journal |
Chem Mater |
Volume |
24 |
Issue |
11 |
Pages |
2141-2147 |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
Recently, core shell silicon nanowires (Si-NWs) have been envisaged to be used for field-effect transistors and photovoltaic applications. In spite of the constant downsizing of such devices, the formation of ultrasmall diameter core shell Si-NWs currently remains entirely unexplored. We report here on the modeling of the formation of such core shell Si-NWs using a dry thermal oxidation of 2 nm diameter (100) Si nanowires at 300 and 1273 K, by means of reactive molecular dynamics simulations using the ReaxFF potential. Two different oxidation mechanisms are discussed, namely a self-limiting process that occurs at low temperature (300 K), resulting in a Si core I ultrathin SiO2 silica shell nanowire, and a complete oxidation process that takes place at a higher temperature (1273 K), resulting in the formation of an ultrathin SiO2 silica nanowire. The oxidation kinetics of both cases and the resulting structures are analyzed in detail. Our results demonstrate that precise control over the Si-core radius of such NWs and the SiOx (x <= 2.0) oxide shell is possible by controlling the growth temperature used during the oxidation process. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Washington, D.C. |
Editor |
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Language |
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Wos |
000305092600021 |
Publication Date |
2012-05-18 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
|
ISSN |
0897-4756;1520-5002; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
9.466 |
Times cited |
45 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: 9.466; 2012 IF: 8.238 |
Call Number ![sorted by Call Number field, descending order (down)](img/sort_desc.gif) |
UA @ lucian @ c:irua:99079 |
Serial |
2976 |
Permanent link to this record |
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Author |
Chen, Y.Y.; Pourtois, G.; Adelmann, C.; Goux, L.; Govoreanu, B.; Degreave, R.; Jurczak, M.; Kittl, J.A.; Groeseneken, G.; Wouters, D.J. |
Title |
Insights into Ni-filament formation in unipolar-switching Ni/HfO2/TiN resistive random access memory device |
Type |
A1 Journal article |
Year |
2012 |
Publication |
Applied physics letters |
Abbreviated Journal |
Appl Phys Lett |
Volume |
100 |
Issue |
11 |
Pages |
113513-113513,4 |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
In this letter, CMOS-compatible Ni/HfO2/TiN resistive random access memory stacks demonstrated attractive unipolar switching properties, showing >10(3) endurance and long retention at 150 degrees C. The Ni bottom electrode (BE) improved the switching yield over the NiSiPt BE. To better understand the unipolar forming mechanism, ab initio simulation and time of flight-secondary ion mass spectroscopy were utilized. Compared to the NiSiPt BE, Ni BE gives larger Ni diffusion in the HfO2 and lower formation enthalpy of Ni2+ species during electrical forming. Both the electrical and physical results supported a Ni-injection mechanism for the filament formation. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.3695078] |
Address |
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Corporate Author |
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Thesis |
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Publisher |
American Institute of Physics |
Place of Publication |
New York, N.Y. |
Editor |
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Language |
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Wos |
000302204900091 |
Publication Date |
2012-03-17 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
|
Edition |
|
ISSN |
0003-6951; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.411 |
Times cited |
29 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: 3.411; 2012 IF: 3.794 |
Call Number ![sorted by Call Number field, descending order (down)](img/sort_desc.gif) |
UA @ lucian @ c:irua:98295 |
Serial |
1674 |
Permanent link to this record |
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Author |
Khalilov, U.; Pourtois, G.; van Duin, A.C.T.; Neyts, E.C. |
Title |
Hyperthermal oxidation of Si(100)2x1 surfaces : effect of growth temperature |
Type |
A1 Journal article |
Year |
2012 |
Publication |
The journal of physical chemistry: C : nanomaterials and interfaces |
Abbreviated Journal |
J Phys Chem C |
Volume |
116 |
Issue |
15 |
Pages |
8649-8656 |
Keywords |
A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
Using reactive molecular dynamics simulations based on the ReaxFF potential, we studied the growth mechanism of ultrathin silica (SiO2) layers during hyperthermal oxidation as a function of temperature in the range 100-1300 K. Oxidation of Si(100){2 x 1} surfaces by both atomic and molecular oxygen was investigated for hyperthermal impact energies in the range of 1 to 5 eV. Two different growth mechanisms are found, corresponding to a low temperature oxidation and a high temperature one. The transition temperature between these mechanisms is estimated to be about 700 K. Also, the initial step of the Si oxidation process is analyzed in detail. Where possible, we validated our results with experimental and ab initio data, and good agreement was obtained. This study is important for the fabrication of silica-based devices in the micro- and nanoelectronics industry and, more specifically, for the fabrication of metal oxide semiconductor devices. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Washington, D.C. |
Editor |
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Language |
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Wos |
000302924900035 |
Publication Date |
2012-03-26 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
|
ISSN |
1932-7447;1932-7455; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
4.536 |
Times cited |
32 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: 4.536; 2012 IF: 4.814 |
Call Number ![sorted by Call Number field, descending order (down)](img/sort_desc.gif) |
UA @ lucian @ c:irua:98259 |
Serial |
1542 |
Permanent link to this record |
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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 |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Oxford |
Editor |
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Language |
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Wos |
000303033800007 |
Publication Date |
2011-12-01 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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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 ![sorted by Call Number field, descending order (down)](img/sort_desc.gif) |
UA @ lucian @ c:irua:98245 |
Serial |
2786 |
Permanent link to this record |
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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 |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
New York, N.Y. |
Editor |
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Language |
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Wos |
000301994100001 |
Publication Date |
2012-01-10 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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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 ![sorted by Call Number field, descending order (down)](img/sort_desc.gif) |
UA @ lucian @ c:irua:97797 |
Serial |
2727 |
Permanent link to this record |
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Author |
Clima, S.; Chen, Y.Y.; Degraeve, R.; Mees, M.; Sankaran, K.; Govoreanu, B.; Jurczak, M.; De Gendt, S.; Pourtois, G. |
Title |
First-principles simulation of oxygen diffusion in HfOx : role in the resistive switching mechanism |
Type |
A1 Journal article |
Year |
2012 |
Publication |
Applied physics letters |
Abbreviated Journal |
Appl Phys Lett |
Volume |
100 |
Issue |
13 |
Pages |
133102-133102,4 |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
Transition metal oxide-based resistor random access memory (RRAM) takes advantage of oxygen-related defects in its principle of operation. Since the change in resistivity of the material is controlled by the oxygen deficiency level, it is of major importance to quantify the kinetics of the oxygen diffusion, key factor for oxide stoichiometry. Ab initio accelerated molecular dynamics techniques are employed to investigate the oxygen diffusivity in amorphous hafnia (HfOx, x = 1.97, 1.0, 0.5). The computed kinetics is in agreement with experimental measurements. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.3697690] |
Address |
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Corporate Author |
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Thesis |
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Publisher |
American Institute of Physics |
Place of Publication |
New York, N.Y. |
Editor |
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Language |
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Wos |
000302230800060 |
Publication Date |
2012-03-26 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
|
ISSN |
0003-6951; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.411 |
Times cited |
63 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: 3.411; 2012 IF: 3.794 |
Call Number ![sorted by Call Number field, descending order (down)](img/sort_desc.gif) |
UA @ lucian @ c:irua:97786 |
Serial |
1214 |
Permanent link to this record |
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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 |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000302290500001 |
Publication Date |
2012-04-03 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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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 ![sorted by Call Number field, descending order (down)](img/sort_desc.gif) |
UA @ lucian @ c:irua:97160 |
Serial |
3809 |
Permanent link to this record |
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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). |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000299085200006 |
Publication Date |
2011-11-10 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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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 ![sorted by Call Number field, descending order (down)](img/sort_desc.gif) |
UA @ lucian @ c:irua:96262 |
Serial |
3169 |
Permanent link to this record |
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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 |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
New York, N.Y. |
Editor |
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Language |
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Wos |
000298992800027 |
Publication Date |
2011-12-02 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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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 ![sorted by Call Number field, descending order (down)](img/sort_desc.gif) |
UA @ lucian @ c:irua:96253 |
Serial |
2818 |
Permanent link to this record |
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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 |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Amsterdam |
Editor |
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Language |
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Wos |
000231517000062 |
Publication Date |
2005-06-05 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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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 ![sorted by Call Number field, descending order (down)](img/sort_desc.gif) |
UA @ lucian @ c:irua:95095 |
Serial |
1199 |
Permanent link to this record |
|
|
|
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 ![sorted by Call Number field, descending order (down)](img/sort_desc.gif) |
UA @ lucian @ c:irua:94303 |
Serial |
273 |
Permanent link to this record |
|
|
|
Author |
Scalise, E.; Houssa, M.; Pourtois, G.; Afanas'ev, V.V.; Stesmans, A. |
Title |
Inelastic electron tunneling spectroscopy of HfO2 gate stacks : a study based on first-principles modeling |
Type |
A1 Journal article |
Year |
2011 |
Publication |
Applied physics letters |
Abbreviated Journal |
Appl Phys Lett |
Volume |
99 |
Issue |
13 |
Pages |
132101,1-132101,3 |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
A first-principles modeling approach is used to investigate the vibrational properties of HfO2. The calculated phonon density of states is compared to experimental results obtained from inelastic electron tunneling spectroscopy (IETS) of various metal-oxide-semiconductor devices with HfO2 gate stacks. This comparison provides deep insights into the nature of the signatures of the complicated IETS spectra and provides valuable structural information about the gate stack, such as the possible presence of oxygen vacancies in jet-vapour deposited HfO2. Important structural differences between the interface of atomic-layer or molecular-beam deposited HfO2 and the Si substrate are also revealed. |
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
American Institute of Physics |
Place of Publication |
New York, N.Y. |
Editor |
|
Language |
|
Wos |
000295618000036 |
Publication Date |
2011-09-26 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0003-6951; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.411 |
Times cited |
1 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: 3.411; 2011 IF: 3.844 |
Call Number ![sorted by Call Number field, descending order (down)](img/sort_desc.gif) |
UA @ lucian @ c:irua:93611 |
Serial |
1606 |
Permanent link to this record |
|
|
|
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 ![sorted by Call Number field, descending order (down)](img/sort_desc.gif) |
UA @ lucian @ c:irua:92866 |
Serial |
433 |
Permanent link to this record |
|
|
|
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 ![sorted by Call Number field, descending order (down)](img/sort_desc.gif) |
UA @ lucian @ c:irua:91716 |
Serial |
1004 |
Permanent link to this record |
|
|
|
Author |
Nourbakhsh, A.; Cantoro, M.; Klekachev, A.V.; Pourtois, G.; Vosch, T.; Hofkens, J.; van der Veen, M.H.; Heyns, M.M.; de Gendt, S.; Sels, B.F. |
Title |
Single layer vs bilayer graphene : a comparative study of the effects of oxygen plasma treatment on their electronic and optical properties |
Type |
A1 Journal article |
Year |
2011 |
Publication |
The journal of physical chemistry: C : nanomaterials and interfaces |
Abbreviated Journal |
J Phys Chem C |
Volume |
115 |
Issue |
33 |
Pages |
16619-16624 |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
This contribution presents the effects of a mild O2 plasma treatment on the structural, optical, and electrical properties of single-layer (SLG) and bilayer graphene (BLG). Unexpectedly, we observe only photoluminescence in the SLG parts of a graphene flake composed of regions of various thickness upon O2 plasma treatment, whereas the BLG and few-layer graphene (FLG) parts remain optically unchanged. Confirmed with X-ray photoelectron spectroscopy (XPS) that O2 plasma induces epoxide and hydroxyl-like groups in graphene, density functional theory (DFT) calculations are carried out on representative epoxidized and hydroxylated SLG and BLG models to predict density of states (DOS) and band structures. Sufficiently oxidized SLG shows a bandgap and thus loss of semimetallic behavior, while oxidized BLG maintains its semimetallic behavior even at high oxygen density in agreement with the results of the photoluminescence spectroscopy (PL) experiments. DFT calculations confirm that the Fermi velocity in epoxidized BLG is remarkably comparable with that of pristine SLG, pointing to a similarity of electronic band structure. The similarity is also experimentally demonstrated by the electrical characterization of a plasma-treated BLG-FET. As expected from the electronegative oxygen adatoms in the graphene, epoxidized BLG presents conductive features typical of hole doping. Moreover, the electrical characteristics suggest band structures closely related to that of epoxidized graphene while deviating from that of hydroxylated graphene. Finally, upon O2 plasma treatment of BLG, the four-component 2D peak around 2700 cm1 in the Raman spectrum evolves into a single Lorentzian line, very like the 2D peak of pristine SLG. Summarizing, the data in this contribution recommend that a controlled O2 plasma treatment, which is compatible with CMOS process flow in contrast to wet chemical oxidation methods, provides an efficient and valuable technique to exploit the transport properties of the bottom layer of BLG. |
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
Washington, D.C. |
Editor |
|
Language |
|
Wos |
000294077000047 |
Publication Date |
2011-06-24 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
1932-7447;1932-7455; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
4.536 |
Times cited |
46 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: 4.536; 2011 IF: 4.805 |
Call Number ![sorted by Call Number field, descending order (down)](img/sort_desc.gif) |
UA @ lucian @ c:irua:91715 |
Serial |
3024 |
Permanent link to this record |
|
|
|
Author |
Delabie, A.; Sioncke, S.; Rip, J.; van Elshocht, S.; Caymax, M.; Pourtois, G.; Pierloot, K. |
Title |
Mechanisms for the trimethylaluminum reaction in aluminum oxide atomic layer deposition on sulfur passivated germanium |
Type |
A1 Journal article |
Year |
2011 |
Publication |
The journal of physical chemistry: C : nanomaterials and interfaces |
Abbreviated Journal |
J Phys Chem C |
Volume |
115 |
Issue |
35 |
Pages |
17523-17532 |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
Germanium combined with high-κ dielectrics is investigated for the next generations of CMOS devices. Therefore, we study reaction mechanisms for Al2O3 atomic layer deposition on sulfur passivated Ge using calculations based on density functional theory and total reflection X-ray fluorescence (TXRF). TXRF indicates 6 S/nm2 and 4 Al/nm2 after the first TMA/H2O reaction cycle, and growth inhibition from the second reaction cycle on. Calculations are performed on molecular clusters representing −GeSH surface sites. The calculations confirm that the TMA reaction does not affect the S content. On fully SH-terminated Ge, TMA favorably reacts with up to three −GeSH sites, resulting in a near tetrahedral Al coordination. Electron deficient structures with a GeS site shared between two Al atoms are proposed. The impact of the cluster size on the structures and reaction energetics is systematically investigated. |
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
Washington, D.C. |
Editor |
|
Language |
|
Wos |
000294386000037 |
Publication Date |
2011-08-01 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
1932-7447;1932-7455; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
4.536 |
Times cited |
9 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: 4.536; 2011 IF: 4.805 |
Call Number ![sorted by Call Number field, descending order (down)](img/sort_desc.gif) |
UA @ lucian @ c:irua:91714 |
Serial |
1980 |
Permanent link to this record |
|
|
|
Author |
Scalise, E.; Houssa, M.; Pourtois, G.; Afanas'ev, V.V.; Stesmans, A. |
Title |
Structural and vibrational properties of amorphous GeO2 from first-principles |
Type |
A1 Journal article |
Year |
2011 |
Publication |
Applied physics letters |
Abbreviated Journal |
Appl Phys Lett |
Volume |
98 |
Issue |
20 |
Pages |
202110,1-202110,3 |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
The structural and vibrational properties of amorphous germanium oxide (a-GeO<sub>2</sub>) are investigated using first-principles calculations based on density functional theory. We first generate an a-GeO<sub>2</sub> structure by first-principles molecular dynamics and analyze its structural properties. The vibrational spectra is then calculated within a density-functional approach. Both static and dynamic properties are in good agreement with experimental data. We next generate defects in our structure (oxygen vacancies with several density and charge states) and consider the most stable atomic configurations, focusing on the vibrational features of threefold coordinated O and divalent Ge centers. |
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
American Institute of Physics |
Place of Publication |
New York, N.Y. |
Editor |
|
Language |
|
Wos |
000290812100038 |
Publication Date |
2011-05-20 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0003-6951; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.411 |
Times cited |
226 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: 3.411; 2011 IF: 3.844 |
Call Number ![sorted by Call Number field, descending order (down)](img/sort_desc.gif) |
UA @ lucian @ c:irua:90222 |
Serial |
3202 |
Permanent link to this record |
|
|
|
Author |
Neyts, E.C.; Khalilov, U.; Pourtois, G.; van Duin, A.C.T. |
Title |
Hyperthermal oxygen interacting with silicon surfaces : adsorption, implantation, and damage creation |
Type |
A1 Journal article |
Year |
2011 |
Publication |
The journal of physical chemistry: C : nanomaterials and interfaces |
Abbreviated Journal |
J Phys Chem C |
Volume |
115 |
Issue |
15 |
Pages |
4818-4823 |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
Using reactive molecular dynamics simulations, we have investigated the effect of single-impact, low-energy (thermal-100 eV) bombardment of a Si(100){2 × 1} surface by atomic and molecular oxygen. Penetration probability distributions, as well as defect formation distributions, are presented as a function of the impact energy for both species. It is found that at low impact energy, defects are created chemically due to the chemisorption process in the top layers of the surface, while at high impact energy, additional defects are created by a knock-on displacement of Si. These results are of particular importance for understanding device performances of silica-based microelectronic and photovoltaic devices. |
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
Washington, D.C. |
Editor |
|
Language |
|
Wos |
000288401200060 |
Publication Date |
2011-03-02 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
1932-7447;1932-7455; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
4.536 |
Times cited |
28 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: 4.536; 2011 IF: 4.805 |
Call Number ![sorted by Call Number field, descending order (down)](img/sort_desc.gif) |
UA @ lucian @ c:irua:89858 |
Serial |
1543 |
Permanent link to this record |
|
|
|
Author |
Sorée, B.; Magnus, W.; Szepieniec, M.; Vandenbreghe, W.; Verhulst, A.; Pourtois, G.; Groeseneken, G.; de Gendt, S.; Heyns, M. |
Title |
Novel device concepts for nanotechnology : the nanowire pinch-off FET and graphene tunnelFET |
Type |
A2 Journal article |
Year |
2010 |
Publication |
ECS transactions |
Abbreviated Journal |
|
Volume |
28 |
Issue |
|
Pages |
15-26 |
Keywords |
A2 Journal article; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
We explain the basic operation of a nanowire pinch-off FET and graphene nanoribbon tunnelFET. For the nanowire pinch-off FET we construct an analytical model to obtain the threshold voltage as a function of radius and doping density. We use the gradual channel approximation to calculate the current-voltage characteristics of this device and we show that the nanowire pinch-off FET has a subthreshold slope of 60 mV/dec and good ION and ION/IOFF ratios. For the graphene nanoribbon tunnelFET we show that an improved analytical model yields more realistic results for the transmission probability and hence the tunneling current. The first simulation results for the graphene nanoribbon tunnelFET show promising subthreshold slopes. |
Address |
|
Corporate Author |
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Thesis |
|
Publisher |
|
Place of Publication |
|
Editor |
|
Language |
|
Wos |
|
Publication Date |
0000-00-00 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
1938-5862 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
|
Times cited |
|
Open Access |
|
Notes |
|
Approved |
Most recent IF: NA |
Call Number ![sorted by Call Number field, descending order (down)](img/sort_desc.gif) |
UA @ lucian @ c:irua:89510 |
Serial |
2375 |
Permanent link to this record |
|
|
|
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 ![sorted by Call Number field, descending order (down)](img/sort_desc.gif) |
UA @ lucian @ c:irua:89504 |
Serial |
107 |
Permanent link to this record |
|
|
|
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 ![sorted by Call Number field, descending order (down)](img/sort_desc.gif) |
UA @ lucian @ c:irua:85139 |
Serial |
639 |
Permanent link to this record |
|
|
|
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 ![sorted by Call Number field, descending order (down)](img/sort_desc.gif) |
UA @ lucian @ c:irua:70215 |
Serial |
479 |
Permanent link to this record |
|
|
|
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 |
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Corporate Author |
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Thesis |
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Publisher |
Electrochemical society |
Place of Publication |
Pennington (N.J.) |
Editor |
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Language |
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Wos |
000440836000004 |
Publication Date |
2018-05-25 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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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 ![sorted by Call Number field, descending order (down)](img/sort_desc.gif) |
UA @ lucian @ c:irua:153205UA @ admin @ c:irua:153205 |
Serial |
5130 |
Permanent link to this record |
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Author |
Dhayalan, S.K.; Kujala, J.; Slotte, J.; Pourtois, G.; Simoen, E.; Rosseel, E.; Hikavyy, A.; Shimura, Y.; Loo, R.; Vandervorst, W. |
Title |
On the evolution of strain and electrical properties in as-grown and annealed Si:P epitaxial films for source-drain stressor applications |
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 |
5 |
Pages |
P228-P237 |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
Heavily P doped Si:P epitaxial layers have gained interest in recent times as a promising source-drain stressor material for n type FinFETs (Fin Field Effect Transistors). They are touted to provide excellent conductivity as well as tensile strain. Although the as-grown layers do provide tensile strain, their conductivity exhibits an unfavorable behavior. It reduces with increasing P concentration (P > 1E21 at/cm(3)), accompanied by a saturation in the active carrier concentration. Subjecting the layers to laser annealing increases the conductivity and activates a fraction of P atoms. However, there is also a concurrent reduction in tensile strain (<1%). Literature proposes the formation of local semiconducting Si3P4 complexes to explain the observed behaviors in Si:P [Z. Ye et al., ECS Trans., 50(9) 2013, p. 1007-10111. The development of tensile strain and the saturation in active carrier is attributed to the presence of local complexes while their dispersal on annealing is attributed to strain reduction and increase in active carrier density. However, the existence of such local complexes is not proven and a fundamental void exists in understanding the structure-property correlation in Si:P films. In this respect, our work investigates the reason behind the evolution of strain and electrical properties in the as-grown and annealed Si:P epitaxial layers using ab-initio techniques and corroborate the results with physical characterization techniques. It will be shown that the strain developed in Si:P films is not due to any specific complexes while the formation of Phosphorus-vacancy complexes will be shown responsible for the carrier saturation and the increase in resistivity in the as-grown films. Interstitial/precipitate formation is suggested to be a reason for the strain loss in the annealed films. (C) The Author(s) 2018. Published by ECS. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
Electrochemical society |
Place of Publication |
Pennington (N.J.) |
Editor |
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Language |
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Wos |
000440834200010 |
Publication Date |
2018-05-01 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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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 |
4 |
Open Access |
OpenAccess |
Notes |
|
Approved |
Most recent IF: 1.787 |
Call Number ![sorted by Call Number field, descending order (down)](img/sort_desc.gif) |
UA @ lucian @ c:irua:153204 |
Serial |
5122 |
Permanent link to this record |
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Author |
de de Meux, A.J.; Pourtois, G.; Genoe, J.; Heremans, P. |
Title |
Effects of hole self-trapping by polarons on transport and negative bias illumination stress in amorphous-IGZO |
Type |
A1 Journal article |
Year |
2018 |
Publication |
Journal of applied physics |
Abbreviated Journal |
J Appl Phys |
Volume |
123 |
Issue |
16 |
Pages |
161513 |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
The effects of hole injection in amorphous indium-gallium-zinc-oxide (a-IGZO) are analyzed by means of first-principles calculations. The injection of holes in the valence band tail states leads to their capture as a polaron, with high self-trapping energies (from 0.44 to 1.15 eV). Once formed, they mediate the formation of peroxides and remain localized close to the hole injection source due to the presence of a large diffusion energy barrier (of at least 0.6 eV). Their diffusion mechanism can be mediated by the presence of hydrogen. The capture of these holes is correlated with the low off-current observed for a-IGZO transistors, as well as with the difficulty to obtain a p-type conductivity. The results further support the formation of peroxides as being the root cause of Negative Bias Illumination Stress (NBIS). The strong self-trapping substantially reduces the injection of holes from the contact and limits the creation of peroxides from a direct hole injection. In the presence of light, the concentration of holes substantially rises and mediates the creation of peroxides, responsible for NBIS. Published by AIP Publishing. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
Amer inst physics |
Place of Publication |
Melville |
Editor |
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Language |
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Wos |
000431147200043 |
Publication Date |
2017-10-19 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
|
Edition |
|
ISSN |
0021-8979; 1089-7550 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
2.068 |
Times cited |
4 |
Open Access |
OpenAccess |
Notes |
|
Approved |
Most recent IF: 2.068 |
Call Number ![sorted by Call Number field, descending order (down)](img/sort_desc.gif) |
UA @ lucian @ c:irua:151570 |
Serial |
5021 |
Permanent link to this record |
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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 |
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Corporate Author |
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Thesis |
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Publisher |
American Physical Society |
Place of Publication |
College Park, Md |
Editor |
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Language |
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Wos |
000433070900003 |
Publication Date |
2018-05-25 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2331-7019 |
ISBN |
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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 ![sorted by Call Number field, descending order (down)](img/sort_desc.gif) |
UA @ lucian @ c:irua:151497 |
Serial |
5019 |
Permanent link to this record |
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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 |
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Volume |
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Issue |
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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 |
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Corporate Author |
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Thesis |
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Publisher |
Electrochemical soc inc |
Place of Publication |
Pennington |
Editor |
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Language |
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Wos |
000426271800028 |
Publication Date |
2017-10-17 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
80 |
Series Issue |
1 |
Edition |
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ISSN |
978-1-62332-470-4; 978-1-60768-818-1 |
ISBN |
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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 ![sorted by Call Number field, descending order (down)](img/sort_desc.gif) |
UA @ lucian @ c:irua:149966 |
Serial |
4976 |
Permanent link to this record |
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Author |
Loo, R.; Arimura, H.; Cott, D.; Witters, L.; Pourtois, G.; Schulze, A.; Douhard, B.; Vanherle, W.; Eneman, G.; Richard, O.; Favia, P.; Mitard, J.; Mocuta, D.; Langer, R.; Collaert, N. |
Title |
Epitaxial CVD growth of ultra-thin Si passivation layers on strained Ge fin structures |
Type |
P1 Proceeding |
Year |
2017 |
Publication |
Semiconductor Process Integration 10 |
Abbreviated Journal |
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Volume |
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Issue |
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Pages |
241-252 |
Keywords |
P1 Proceeding; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
Epitaxially grown ultra-thin Si layers are often used to passivate Ge surfaces in the high-k gate module of (strained) Ge FinFET devices. We use Si4H10 as Si precursor as it enables epitaxial Si growth at temperatures down to 330 degrees C. C-V characteristics of blanket capacitors made on Ge virtual substrates point to the presence of an optimal Si thickness. In case of compressively strained Ge fin structures, the Si growth results in non-uniform and high strain levels in the strained Ge fin. These strain levels have been calculated for different shapes of the Ge fin and in function of the grown Si thickness. The high strain is the driving force for potential (unwanted) Ge surface reflow during the Si deposition. The Ge surface reflow is strongly affected by the strength of the H-passivation during Si-capping and can be avoided by carefully selected process conditions. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
Electrochemical soc inc |
Place of Publication |
Pennington |
Editor |
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Language |
|
Wos |
000426269800024 |
Publication Date |
2017-10-17 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
80 |
Series Issue |
4 |
Edition |
|
ISSN |
978-1-60768-821-1; 978-1-62332-473-5 |
ISBN |
|
Additional Links |
UA library record; WoS full record |
Impact Factor |
|
Times cited |
|
Open Access |
Not_Open_Access |
Notes |
|
Approved |
Most recent IF: NA |
Call Number ![sorted by Call Number field, descending order (down)](img/sort_desc.gif) |
UA @ lucian @ c:irua:149965 |
Serial |
4966 |
Permanent link to this record |