Records |
Author |
Khalilov, U.; Pourtois, G.; Bogaerts, A.; van Duin, A.C.T.; Neyts, E.C. |
Title |
Reactive molecular dynamics simulations on SiO2-coated ultra-small Si-nanowires |
Type |
A1 Journal article |
Year |
2013 |
Publication |
Nanoscale |
Abbreviated Journal |
Nanoscale |
Volume |
5 |
Issue |
2 |
Pages |
719-725 |
Keywords |
A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
The application of coreshell SiSiO2 nanowires as nanoelectronic devices strongly depends on their structure, which is difficult to tune precisely. In this work, we investigate the formation of the coreshell nanowires at the atomic scale, by reactive molecular dynamics simulations. The occurrence of two temperature-dependent oxidation mechanisms of ultra-small diameter Si-NWs is demonstrated. We found that control over the Si-core radius and the SiOx (x ≤ 2) oxide shell is possible by tuning the growth temperature and the initial Si-NW diameter. Two different structures were obtained, i.e., ultrathin SiO2 silica nanowires at high temperature and Si core|ultrathin SiO2 silica nanowires at low temperature. The transition temperature is found to linearly decrease with the nanowire curvature. Finally, the interfacial stress is found to be responsible for self-limiting oxidation, depending on both the initial Si-NW radius and the oxide growth temperature. These novel insights allow us to gain control over the exact morphology and structure of the wires, as is needed for their application in nanoelectronics. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Cambridge |
Editor |
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Language |
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Wos |
000313426200036 |
Publication Date |
2012-11-16 |
Series Editor |
|
Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
2040-3364;2040-3372; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
7.367 |
Times cited |
17 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: 7.367; 2013 IF: 6.739 |
Call Number |
UA @ lucian @ c:irua:102584 |
Serial |
2824 |
Permanent link to this record |
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|
|
Author |
Scalise, E.; Houssa, M.; Pourtois, G.; van den Broek, B.; Afanas'ev, V.; Stesmans, A. |
Title |
Vibrational properties of silicene and germanene |
Type |
A1 Journal article |
Year |
2013 |
Publication |
Nano Research |
Abbreviated Journal |
Nano Res |
Volume |
6 |
Issue |
1 |
Pages |
19-28 |
Keywords |
A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
The structural and vibrational properties of two-dimensional hexagonal silicon (silicene) and germanium (germanene) are investigated by means of first-principles calculations. It is predict that the silicene (germanene) structure with a small buckling of 0.44 (0.7 ) and bond lengths of 2.28 (2.44 ) is energetically the most favorable, and it does not exhibit imaginary phonon mode. The calculated non-resonance Raman spectra of silicene is characterized by a main peak at about 575 cm(-1), namely the G-like peak. For germanene, the highest peak is at about 290 cm(-1). Extensive calculations on armchair silicene nanoribbons and armchair germanene nanoribbons are also performed, with and without hydrogenation of the edges. The studies reveal other Raman peaks mainly distributed at lower frequencies than the G-like peak which could be attributed to the defects at the edges of the ribbons, thus not present in the Raman spectra of non-defective silicene and germanene. Particularly the Raman peak corresponding to the D mode is found to be located at around 515 cm(-1) for silicene and 270 cm(-1) for germanene. The calculated G-like and the D peaks are likely the fingerprints of the Raman spectra of the low-buckled structures of silicene and germanene. |
Address |
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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 |
000313658800003 |
Publication Date |
2012-12-17 |
Series Editor |
|
Series Title |
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Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
1998-0124;1998-0000; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
7.354 |
Times cited |
105 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: 7.354; 2013 IF: 6.963 |
Call Number |
UA @ lucian @ c:irua:110106 |
Serial |
3846 |
Permanent link to this record |
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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 |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Cambridge |
Editor |
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Language |
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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 |
Permanent link to this record |
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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 |
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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 |
000315723000024 |
Publication Date |
2013-01-31 |
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 |
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 |
Permanent link to this record |
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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 |
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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 |
|
Language |
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Wos |
000318340300005 |
Publication Date |
2012-08-23 |
Series Editor |
|
Series Title |
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Abbreviated Series Title |
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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 |
Permanent link to this record |
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|
|
Author |
Khalilov, U.; Pourtois, G.; Huygh, S.; van Duin, A.C.T.; Neyts, E.C.; Bogaerts, A. |
Title |
New mechanism for oxidation of native silicon oxide |
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 |
19 |
Pages |
9819-9825 |
Keywords |
A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
Continued miniaturization of metal-oxide-semiconductor field-effect transistors (MOSFETs) requires an ever-decreasing thickness of the gate oxide. The structure of ultrathin silicon oxide films, however, critically depends on the oxidation mechanism. Using reactive atomistic simulations, we here demonstrate how the oxidation mechanism in hyperthermal oxidation of such structures may be controlled by the oxidation temperature and the oxidant energy. Specifically, we study the interaction of hyperthermal oxygen with energies of 15 eV with thin SiOx (x ≤ 2) films with a native oxide thickness of about 10 Å. We analyze the oxygen penetration depth probability and compare with results of the hyperthermal oxidation of a bare Si(100){2 × 1} (c-Si) surface. The temperature-dependent oxidation mechanisms are discussed in detail. Our results demonstrate that, at low (i.e., room) temperature, the penetrated oxygen mostly resides in the oxide region rather than at the SiOx|c-Si interface. However, at higher temperatures, starting at around 700 K, oxygen atoms are found to penetrate and to diffuse through the oxide layer followed by reaction at the c-Si boundary. We demonstrate that hyperthermal oxidation resembles thermal oxidation, which can be described by the DealGrove model at high temperatures. Furthermore, defect creation mechanisms that occur during the oxidation process are also analyzed. This study is useful for the fabrication of ultrathin silicon oxide gate oxides for metal-oxide-semiconductor devices as it links parameters that can be straightforwardly controlled in experiment (oxygen temperature, velocity) with the silicon oxide structure. |
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 |
|
Language |
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Wos |
000319649100032 |
Publication Date |
2013-04-23 |
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 |
1932-7447;1932-7455; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
4.536 |
Times cited |
24 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: 4.536; 2013 IF: 4.835 |
Call Number |
UA @ lucian @ c:irua:107989 |
Serial |
2321 |
Permanent link to this record |
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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 |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Cambridge |
Editor |
|
Language |
|
Wos |
000323520600029 |
Publication Date |
2013-07-16 |
Series Editor |
|
Series Title |
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Abbreviated Series Title |
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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 |
Permanent link to this record |
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|
Author |
Cornil, D.; Li, H.; Wood, C.; Pourtois, G.; Bredas, J.-L.; Cornil, J. |
Title |
Work-function modification of Au and Ag surfaces upon deposition of self-assembled monolayers : influence of the choice of the theoretical approach and the thiol decomposition scheme |
Type |
A1 Journal article |
Year |
2013 |
Publication |
ChemPhysChem : a European journal of chemical physics and physical chemistry |
Abbreviated Journal |
Chemphyschem |
Volume |
14 |
Issue |
13 |
Pages |
2939-2946 |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
We have characterized theoretically the work-function modifications of the (111) surfaces of gold and silver upon deposition of self-assembled monolayers based on methanethiol and trifluoromethanethiol. A comparative analysis is made between the experimental results and those obtained from two widely used approaches based on density functional theory. The contributions to the total work-function modifications are estimated on the basis of two decomposition schemes of the thiol molecules that have been proposed in the literature. The contributions are found to differ significantly between the two approaches, as do the corresponding adsorption energies. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
|
Place of Publication |
Weinheim |
Editor |
|
Language |
|
Wos |
000324316000014 |
Publication Date |
2013-07-15 |
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 |
1439-4235; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.075 |
Times cited |
9 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: 3.075; 2013 IF: 3.360 |
Call Number |
UA @ lucian @ c:irua:112278 |
Serial |
3923 |
Permanent link to this record |
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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 |
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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 |
|
Language |
|
Wos |
000324582600006 |
Publication Date |
2013-09-06 |
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 |
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 |
Permanent link to this record |
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Author |
Houssa, M.; van den Broek, B.; Scalise, E.; Ealet, B.; Pourtois, G.; Chiappe, D.; Cinquanta, E.; Grazianetti, C.; Fanciulli, M.; Molle, A.; Afanas’ev, V.V.; Stesmans, A.; |
Title |
Theoretical aspects of graphene-like group IV semiconductors |
Type |
A1 Journal article |
Year |
2014 |
Publication |
Applied surface science |
Abbreviated Journal |
Appl Surf Sci |
Volume |
291 |
Issue |
|
Pages |
98-103 |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
Silicene and germanene are the silicon and germanium counterparts of graphene, respectively. Recent experimental works have reported the growth of silicene on (1 1 1)Ag surfaces with different atomic configurations, depending on the growth temperature and surface coverage. We first theoretically study the structural and electronic properties of silicene on (1 1 1) Ag surfaces, focusing on the (4 x 4) silicene/Ag structure. Due to symmetry breaking in the silicene layer (nonequivalent number of top and bottom Si atoms), the corrugated silicene layer, with the Ag substrate removed, is predicted to be semiconducting, with a computed energy bandgap of about 0.3 eV. However, the hybridization between the Si 3p orbitals and the Ag 5s orbital in the silicene/(1 1 1)Ag slab model leads to an overall metallic system, with a distribution of local electronic density of states, which is related to the slightly disordered structure of the silicene layer on the (1 1 1)Ag surface. We next study the interaction of silicene and germanene with different hexagonal non-metallic substrates, namely ZnS and ZnSe. On reconstructed (0 0 0 1)ZnS or ZnSe surfaces, which should be more energetically stable for very thin layers, silicene and germanene are found to be semiconducting. Remarkably, the nature and magnitude of their energy bandgap can be controlled by an out-of-plane electric field, an important finding for the potential use of these materials in nanoelectronic devices. (C) 2013 Elsevier B. V. All rights reserved. |
Address |
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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 |
000329327700022 |
Publication Date |
2013-09-18 |
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 |
0169-4332; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.387 |
Times cited |
20 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: 3.387; 2014 IF: 2.711 |
Call Number |
UA @ lucian @ c:irua:113765 |
Serial |
3603 |
Permanent link to this record |
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Author |
van den Broek, B.; Houssa, M.; Scalise, E.; Pourtois, G.; Afanas'ev, V.V.; Stesmans, A. |
Title |
First-principles electronic functionalization of silicene and germanene by adatom chemisorption |
Type |
A1 Journal article |
Year |
2014 |
Publication |
Applied surface science |
Abbreviated Journal |
Appl Surf Sci |
Volume |
291 |
Issue |
|
Pages |
104-108 |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
This study presents first-principles results on the electronic functionalization of silicene and germanene monolayers by means of chemisorption of adatom species H, Li, F, Sc, Ti, V. Three general adatom-monolayer configurations are considered, each having its distinct effect on the electronic structure, yielding metallic or semiconducting dispersions depending on the adatom species and configuration. The induced bandgap is a (in)direct F gap ranging from 0.2 to 2.3 eV for both silicene and germanene. In general the alternating configuration was found to be the most energetically stable. The boatlike and chairlike conformers are degenerate with the former having anisotropic effective carrier masses. The top configuration leads to the planar monolayer and predominately to a gapped dispersion. The hollow configuration with V adatoms retains the Dirac cone, but with strong orbital planar hybridization at the Fermi level. We also observe a planar surface state the Fermi level for the latter systems. (C) 2013 Elsevier B.V. All rights reserved. |
Address |
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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 |
000329327700023 |
Publication Date |
2013-09-17 |
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 |
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Edition |
|
ISSN |
0169-4332; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.387 |
Times cited |
32 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: 3.387; 2014 IF: 2.711 |
Call Number |
UA @ lucian @ c:irua:113766 |
Serial |
1208 |
Permanent link to this record |
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Author |
Scalise, E.; Cinquanta, E.; Houssa, M.; van den Broek, B.; Chiappe, D.; Grazianetti, C.; Pourtois, G.; Ealet, B.; Molle, A.; Fanciulli, M.; Afanas’ev, V.V.; Stesmans, A.; |
Title |
Vibrational properties of epitaxial silicene layers on (111) Ag |
Type |
A1 Journal article |
Year |
2014 |
Publication |
Applied surface science |
Abbreviated Journal |
Appl Surf Sci |
Volume |
291 |
Issue |
|
Pages |
113-117 |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
The electronic and vibrational properties of three different reconstructions of silicene on Ag(1 1 1) are calculated and compared to experimental results. The 2D epitaxial silicon layers, namely the (4 x 4), (root 13 x root 13) and (2 root 3 x 2 root 3) phases, exhibit different electronic and vibrational properties. Few peaks in the experimental Raman spectrum are identified and attributed to the vibrational modes of the silicene layers. The position and behavior of the Raman peaks with respect to the excitation energy are shown to be a fundamental tool to investigate and discern different phases of silicene on Ag( 1 1 1). (C) 2013 Elsevier B.V. All rights reserved. |
Address |
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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 |
000329327700025 |
Publication Date |
2013-09-01 |
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 |
0169-4332; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.387 |
Times cited |
36 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: 3.387; 2014 IF: 2.711 |
Call Number |
UA @ lucian @ c:irua:113767 |
Serial |
3843 |
Permanent link to this record |
|
|
|
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 |
Permanent link to this record |
|
|
|
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 |
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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 |
Permanent link to this record |
|
|
|
Author |
Scalise, E.; Houssa, M.; Pourtois, G.; Afanas'ev, V.V.; Stesmans, A. |
Title |
First-principles study of strained 2D MoS2 |
Type |
A1 Journal article |
Year |
2014 |
Publication |
Physica. E: Low-dimensional systems and nanostructures |
Abbreviated Journal |
Physica E |
Volume |
56 |
Issue |
|
Pages |
416-421 |
Keywords |
A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
The electronic and vibrational properties of 2D honeycomb structures of molybdenum disulfide (MoS2) subjected to strain have been investigated using first-principles calculations based on density functional theory. We have studied the evolution of the electronic properties of bulk and layered MoS2, going down from a few layers up to a mono-layer, and next investigated the effect of bi-axial strain on their electronic structure and vibrational frequencies. Both for tensile and compressive biaxial strains, the shrinking of the energy band-gap of MoS2 with increasing level of applied strain is observed and a transition limit of the system from semiconducting to metallic is predicted to occur for strains in the range of 8-10%. We also found a progressive downshift (upshift) of both the E-2g(1) and A(1g) Raman active modes with increasing level of applied tensile (compressive) strain. Interestingly, significant changes in the curvature of the conduction and valence band near their extrema upon the application of strain are also predicted, with correlated variations of the electron and hole effective masses. These changes present interesting possibilities for engineering the electronic properties of 2D structures of MoS2. (C) 2012 Elsevier B.V. All rights reserved. |
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
North-Holland |
Place of Publication |
Amsterdam |
Editor |
|
Language |
|
Wos |
000330815800070 |
Publication Date |
2012-08-08 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
1386-9477; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
2.221 |
Times cited |
72 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: 2.221; 2014 IF: 2.000 |
Call Number |
UA @ lucian @ c:irua:115761 |
Serial |
1220 |
Permanent link to this record |
|
|
|
Author |
Mees, M.J.; Pourtois, G.; Rosciano, F.; Put, B.; Vereecken, P.M.; Stesmans, A. |
Title |
First-principles material modeling of solid-state electrolytes with the spinel structure |
Type |
A1 Journal article |
Year |
2014 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal |
Phys Chem Chem Phys |
Volume |
|
Issue |
|
Pages |
|
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
Ionic diffusion through the novel (AlxMg1-2xLix)Al2O4 spinel electrolyte is investigated using first-principles calculations, combined with the Kinetic Monte Carlo algorithm. We observe that the ionic diffusion increases with the lithium content x. Furthermore, the structural parameters, formation enthalpies and electronic structures of (AlxMg1-2xLix)Al2O4 are calculated for various stoichiometries. The overall results indicate the (AlxMg1-2xLix)Al2O4 stoichiometries x = 0.2...0.3 as most promising. The (AlxMg1-2xLix)Al2O4 electrolyte is a potential candidate for the all-spinel solid-state battery stack, with the material epitaxially grown between well-known spinel electrodes, such as LiyMn2O4 and Li4+3yTi5O12 (y = 0...1). Due to their identical crystal structure, a good electrolyte-electrode interface is expected. |
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
Cambridge |
Editor |
|
Language |
|
Wos |
000332395700048 |
Publication Date |
2014-02-07 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
1463-9076; 1463-9084 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
4.123 |
Times cited |
8 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: 4.123; 2014 IF: 4.493 |
Call Number |
UA @ lucian @ c:irua:128893 |
Serial |
4520 |
Permanent link to this record |
|
|
|
Author |
Clima, S.; Wouters, D.J.; Adelmann, C.; Schenk, T.; Schroeder, U.; Jurczak, M.; Pourtois, G. |
Title |
Identification of the ferroelectric switching process and dopant-dependent switching properties in orthorhombic HfO2 : a first principles insight |
Type |
A1 Journal article |
Year |
2014 |
Publication |
Applied physics letters |
Abbreviated Journal |
Appl Phys Lett |
Volume |
104 |
Issue |
9 |
Pages |
092906 |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
The origin of the ferroelectric polarization switching in orthorhombic HfO2 has been investigated by first principles calculations. The phenomenon can be regarded as being the coordinated displacement of four O ions in the orthorhombic unit cell, which can lead to a saturated polarization as high as 53 mu C/cm(2). We show the correlation between the computed polarization reversal barrier and the experimental coercive fields. (C) 2014 AIP Publishing LLC. |
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
American Institute of Physics |
Place of Publication |
New York, N.Y. |
Editor |
|
Language |
|
Wos |
000332729200078 |
Publication Date |
2014-03-06 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0003-6951;1077-3118; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.411 |
Times cited |
79 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: 3.411; 2014 IF: 3.302 |
Call Number |
UA @ lucian @ c:irua:116873 |
Serial |
1550 |
Permanent link to this record |
|
|
|
Author |
Clima, S.; Govoreanu, B.; Jurczak, M.; Pourtois, G. |
Title |
HfOx as RRAM material : first principles insights on the working principles |
Type |
A1 Journal article |
Year |
2014 |
Publication |
Microelectronic engineering |
Abbreviated Journal |
Microelectron Eng |
Volume |
120 |
Issue |
|
Pages |
13-18 |
Keywords |
A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
First-principles simulations were employed to gain atomistic insights on the working principles of amorphous HfO2 based Resistive Random Access Memory stack: the nature of the defect responsible for the switching between the High and Low Resistive States has been unambiguously identified to be the substoichiometric Hf sites (commonly called oxygen vacancy-V-O) and the kinetics of the process have been investigated through the study of O diffusion. Also the role of each material layer in the TiN/HfO2/Hf/TiN RRAM stack and the impact of the deposition techniques have been examined: metallic Hf sputtering is needed to provide an oxygen exchange layer that plays the role of defect buffer. TiN shall be a good defect barrier for O but a bad defect buffer layer. A possible scenario to explain the device degradation (switching failure) mechanism has been proposed – the relaxation of the metastable amorphous phase towards crystalline structure leads to denser, more structured cluster that can increase the defect migration barriers. (C) 2013 Elsevier B.V. All rights reserved. |
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
Amsterdam |
Editor |
|
Language |
|
Wos |
000336697300004 |
Publication Date |
2013-08-19 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0167-9317; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
1.806 |
Times cited |
22 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: 1.806; 2014 IF: 1.197 |
Call Number |
UA @ lucian @ c:irua:117767 |
Serial |
3535 |
Permanent link to this record |
|
|
|
Author |
Clima, S.; Sankaran, K.; Chen, Y.Y.; Fantini, A.; Celano, U.; Belmonte, A.; Zhang, L.; Goux, L.; Govoreanu, B.; Degraeve, R.; Wouters, D.J.; Jurczak, M.; Vandervorst, W.; Gendt, S.D.; Pourtois, G.; |
Title |
RRAMs based on anionic and cationic switching : a short overview |
Type |
A1 Journal article |
Year |
2014 |
Publication |
Physica status solidi: rapid research letters |
Abbreviated Journal |
Phys Status Solidi-R |
Volume |
8 |
Issue |
6 |
Pages |
501-511 |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
Resistive random access memories are emerging as a new type of memory that has the potential to combine both the speed of volatile and the retention of nonvolatile memories. It operates based on the formation/dissolution of a low-resistivity filament being constituted of either metallic ions or atomic vacancies within an insulating matrix. At present, the mechanisms and the parameters controlling the performances of the device remain unclear. In that respect, first-principles simulations provide useful insights on the atomistic mechanisms, the thermodynamic and kinetics factors that modulate the material conductivity, providing guidance into the engineering of the operation of the device. In this paper, we review the current state-of-the-art knowledge on the atomistic switching mechanisms driving the operation of copper-based conductive bridge RRAM and HfOx valence change RRAM. [GRAPHICS] Conceptual illustration of the RRAM device with the filament formation and disruption during its operation. AE/IM/CE are the active electrode/insulating matrix/counterelectrode. The blue circles represent the conducting defects. (C) 2014 WILEY-VCH Verlag GmbH Co. KGaA, Weinheim |
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
Berlin |
Editor |
|
Language |
|
Wos |
000338021200004 |
Publication Date |
2014-04-04 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
1862-6254; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.032 |
Times cited |
28 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: 3.032; 2014 IF: 2.142 |
Call Number |
UA @ lucian @ c:irua:118679 |
Serial |
2933 |
Permanent link to this record |
|
|
|
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 |
Permanent link to this record |
|
|
|
Author |
Sankaran, K.; Clima, S.; Mees, M.; Pourtois, G. |
Title |
Exploring alternative metals to Cu and W for interconnects applications using automated first-principles simulations |
Type |
A1 Journal article |
Year |
2015 |
Publication |
ECS journal of solid state science and technology |
Abbreviated Journal |
Ecs J Solid State Sc |
Volume |
4 |
Issue |
4 |
Pages |
N3127-N3133 |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
The bulk properties of elementary metals and copper based binary alloys have been investigated using automated first-principles simulations to evaluate their potential to replace copper and tungsten as interconnecting wires in the coming CMOS technology nodes. The intrinsic properties of the screened candidates based on their cohesive energy and on their electronic properties have been used as a metrics to reflect their resistivity and their sensitivity to electromigration. Using these values, the 'performances' of the alloys have been benchmarked with respect to the Cu and W ones. It turns out that for some systems, alloying Cu with another element leads to a reduced tendency to electromigration. This is however done at the expense of a decrease of the conductivity of the alloy with respect to the bulk metal. (C) 2014 The Electrochemical Society. All rights reserved. |
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
Electrochemical society |
Place of Publication |
Pennington (N.J.) |
Editor |
|
Language |
|
Wos |
000349547900018 |
Publication Date |
2014-11-19 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
2162-8769;2162-8777; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
1.787 |
Times cited |
19 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: 1.787; 2015 IF: 1.558 |
Call Number |
c:irua:125296 |
Serial |
1150 |
Permanent link to this record |
|
|
|
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 |
Permanent link to this record |
|
|
|
Author |
Nishio, K.; Lu, A.K.A.; Pourtois, G. |
Title |
Low-strain Si/O superlattices with tunable electronic properties : ab initio calculations |
Type |
A1 Journal article |
Year |
2015 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
Volume |
91 |
Issue |
91 |
Pages |
165303 |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
We propose that low-strain Si/O superlattices can be constructed by connecting reconstructed Si{001} surfaces by Si-O-Si bridges. Ab initio calculations show that our models are energetically more favorable than all the models proposed so far. The part of our Si/O superlattice model is experimentally accessible just by oxidizing a Si( 001) substrate. To complete our Si/O superlattice model, we propose a three-step method. We also explore the potential of our Si/O superlattice models for new materials used in future Si electronics. We find that the location of the channel where the carriers travel can be controlled between the interfaces and the Si layers by the insertion of O atoms into the Si-Si dimers. By revealing the origins of the interface electron and hole states, we find that similar interface states should be easily achieved for Si slabs and Si substrates. Interestingly, the interface electrons and holes have small effective masses in the direction parallel to the channel and large effective masses in the direction normal to the channel, which makes the Si/O superlattices attractive to be used for channel materials. We also find that the valley splitting of Si is enhanced by the formation of the Si/O/Si interfaces, which is ideal for developing Si-based qubits. Our findings open new perspectives to design and control the electronic properties of Si. |
Address |
|
Corporate Author |
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Thesis |
|
Publisher |
|
Place of Publication |
|
Editor |
|
Language |
|
Wos |
000352986700002 |
Publication Date |
2015-04-16 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
1098-0121;1550-235X; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.836 |
Times cited |
6 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: 3.836; 2015 IF: 3.736 |
Call Number |
c:irua:125998 |
Serial |
1852 |
Permanent link to this record |
|
|
|
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 |
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Corporate Author |
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Thesis |
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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 |
Permanent link to this record |
|
|
|
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 |
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Corporate Author |
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Thesis |
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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 |
Permanent link to this record |
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|
|
Author |
Houssa, M.; van den Broek, B.; Scalise, E.; Pourtois, G.; Afanas'ev, V.V.; Stesmans, A. |
Title |
Theoretical study of silicene and germanene |
Type |
P1 Proceeding |
Year |
2013 |
Publication |
Graphene, Ge/iii-v, And Emerging Materials For Post Cmos Applications 5 |
Abbreviated Journal |
|
Volume |
|
Issue |
|
Pages |
|
Keywords |
P1 Proceeding; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
The structural and electronic properties of silicene and germanene on metallic and non-metallic substrates are investigated theoretically, using first-principles simulations. We first study the interaction of silicene with Ag(111) surfaces, focusing on the (4x4) silicene/Ag structure. Due to symmetry breaking in the silicene layer (nonequivalent number of top and bottom Si atoms), silicene is predicted to be semiconducting, with a computed energy gap of about 0.3 eV. However, the charge transfer occurring at the silicene/Ag(111) interface leads to an overall metallic system. We next investigate the interaction of silicene and germanene with hexagonal non-metallic substrates, namely ZnS and ZnSe. On reconstructed (semiconducting) (0001) ZnS or ZnSe surfaces, silicene and germanene are found to be semiconducting. Remarkably, the nature (indirect or direct) and magnitude of their energy band gap can be controlled by an out-of-plane electric field. |
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 |
|
Language |
|
Wos |
000354468000006 |
Publication Date |
2013-05-02 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
978-1-60768-374-2; 978-1-62332-023-2 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
|
Times cited |
6 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: NA |
Call Number |
UA @ lucian @ c:irua:134451 |
Serial |
4529 |
Permanent link to this record |
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|
|
Author |
Clima, S.; Chen, Y.Y.; Fantini, A.; Goux, L.; Degraeve, R.; Govoreanu, B.; Pourtois, G.; Jurczak, M. |
Title |
Intrinsic tailing of resistive states distributions in amorphous <tex>HfOx </tex> and TaOx based resistive random access memories |
Type |
A1 Journal article |
Year |
2015 |
Publication |
IEEE electron device letters |
Abbreviated Journal |
Ieee Electr Device L |
Volume |
36 |
Issue |
36 |
Pages |
769-771 |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
We report on the ineffectiveness of programming oxide-based resistive random access memory (OxRAM) at low current with a program and verify algorithm due to intrinsic relaxation of the verified distribution to the natural state distribution obtained by single-pulse programming without verify process. Based on oxygen defect formation thermodynamics and on their diffusion barriers in amorphous HfOx and TaOx, we describe the intrinsic nature of tailing of the verified low resistive state and high resistive state distributions. We introduce different scenarios to explain fast distribution widening phenomenon, which is a fundamental limitation for OxRAM current scaling and device reliability. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
|
Editor |
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Language |
|
Wos |
000358570300011 |
Publication Date |
2015-06-23 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0741-3106 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.048 |
Times cited |
33 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: 3.048; 2015 IF: 2.754 |
Call Number |
UA @ lucian @ c:irua:134412 |
Serial |
4200 |
Permanent link to this record |
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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 |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
|
Editor |
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Language |
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Wos |
000361636900031 |
Publication Date |
2015-09-09 |
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 |
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 |
Permanent link to this record |
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Author |
de de Meux, A.J.; Pourtois, G.; Genoe, J.; Heremans, P. |
Title |
Comparison of the electronic structure of amorphous versus crystalline indium gallium zinc oxide semiconductor : structure, tail states and strain effects |
Type |
A1 Journal article |
Year |
2015 |
Publication |
Journal of physics: D: applied physics |
Abbreviated Journal |
J Phys D Appl Phys |
Volume |
48 |
Issue |
48 |
Pages |
435104 |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
We study the evolution of the structural and electronic properties of crystalline indium gallium zinc oxide (IGZO) upon amorphization by first-principles calculation. The bottom of the conduction band (BCB) is found to be constituted of a pseudo-band of molecular orbitals that resonate at the same energy on different atomic sites. They display a bonding character between the s orbitals of the metal sites and an anti-bonding character arising from the interaction between the oxygen and metal s orbitals. The energy level of the BCB shifts upon breaking of the crystal symmetry during the amorphization process, which may be attributed to the reduction of the coordination of the cationic centers. The top of the valence band (TVB) is constructed from anti-bonding oxygen p orbitals. In the amorphous state, they have random orientation, in contrast to the crystalline state. This results in the appearance of localized tail states in the forbidden gap above the TVB. Zinc is found to play a predominant role in the generation of these tail states, while gallium hinders their formation. Last, we study the dependence of the fundamental gap and effective mass of IGZO on mechanical strain. The variation of the gap under strain arises from the enhancement of the anti-bonding interaction in the BCB due to the modification of the length of the oxygen-metal bonds and/or to a variation of the cation coordination. This effect is less pronounced for the amorphous material compared to the crystalline material, making amorphous IGZO a semiconductor of choice for flexible electronics. Finally, the effective mass is found to increase upon strain, in contrast to regular materials. This counterintuitive variation is due to the reduction of the electrostatic shielding of the cationic centers by oxygen, leading to an increase of the overlaps between the metal orbitals at the origin of the delocalization of the BCB. For the range of strain typically met in flexible electronics, the induced variation in the effective mass is found to be negligible (less than 1%). |
Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
London |
Editor |
|
Language |
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Wos |
000365876300012 |
Publication Date |
2015-09-30 |
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 |
0022-3727 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
2.588 |
Times cited |
23 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: 2.588; 2015 IF: 2.721 |
Call Number |
UA @ lucian @ c:irua:130277 |
Serial |
4153 |
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.; Iacovo, S.; Stesmans, A.; Loo, R.; Vandervorst, W.; |
Title |
On the manifestation of phosphorus-vacancy complexes in epitaxial Si:P films |
Type |
A1 Journal article |
Year |
2016 |
Publication |
Applied physics letters |
Abbreviated Journal |
Appl Phys Lett |
Volume |
108 |
Issue |
108 |
Pages |
082106 |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
In situ doped epitaxial Si: P films with P concentrations > 1 x 10(21) at./cm(3) are suitable for source-drain stressors of n-FinFETs. These films combine the advantages of high conductivity derived from the high P doping with the creation of tensile strain in the Si channel. It has been suggested that the tensile strain developed in the Si: P films is due to the presence of local Si3P4 clusters, which however do not contribute to the electrical conductivity. During laser annealing, the Si3P4 clusters are expected to disperse resulting in an increased conductivity while the strain reduces slightly. However, the existence of Si3P4 is not proven. Based on first-principles simulations, we demonstrate that the formation of vacancy centered Si3P4 clusters, in the form of four P atoms bonded to a Si vacancy, is thermodynamically favorable at such high P concentrations. We suggest that during post epi-growth annealing, a fraction of the P atoms from these clusters are activated, while the remaining part goes into interstitial sites, thereby reducing strain. We corroborate our conjecture experimentally using positron annihilation spectroscopy, electron spin resonance, and Rutherford backscattering ion channeling studies. (C) 2016 AIP Publishing LLC. |
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 |
|
Language |
|
Wos |
000373057000023 |
Publication Date |
2016-02-24 |
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 |
0003-6951; 1077-3118 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.411 |
Times cited |
9 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: 3.411 |
Call Number |
UA @ lucian @ c:irua:133245 |
Serial |
4217 |
Permanent link to this record |