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Records |
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Author |
Vohra, A.; Makkonen, I.; Pourtois, G.; Slotte, J.; Porret, C.; Rosseel, E.; Khanam, A.; Tirrito, M.; Douhard, B.; Loo, R.; Vandervorst, W. |
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Title |
Source/drain materials for Ge nMOS devices: phosphorus activation in epitaxial Si, Ge, Ge1-xSnx and SiyGe1-x-ySnx |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Ecs Journal Of Solid State Science And Technology |
Abbreviated Journal |
Ecs J Solid State Sc |
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Volume |
9 |
Issue |
4 |
Pages |
044010-44012 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
This paper benchmarks various epitaxial growth schemes based on n-type group-IV materials as viable source/drain candidates for Ge nMOS devices. Si:P grown at low temperature on Ge, gives an active carrier concentration as high as 3.5 x 10(20) cm(-3) and a contact resistivity down to 7.5 x 10(-9) Omega.cm(2). However, Si:P growth is highly defective due to large lattice mismatch between Si and Ge. Within the material stacks assessed, one option for Ge nMOS source/drain stressors would be to stack Si:P, deposited at contact level, on top of a selectively grown n-SiyGe1-x-ySnx at source/drain level, in line with the concept of Si passivation of n-Ge surfaces to achieve low contact resistivities as reported in literature (Martens et al. 2011 Appl. Phys. Lett., 98, 013 504). The saturation in active carrier concentration with increasing P (or As)-doping is the major bottleneck in achieving low contact resistivities for as-grown Ge or SiyGe1-x-ySnx. We focus on understanding various dopant deactivation mechanisms in P-doped Ge and Ge1-xSnx alloys. First principles simulation results suggest that P deactivation in Ge and Ge1-xSnx can be explained both by P-clustering and donor-vacancy complexes. Positron annihilation spectroscopy analysis, suggests that dopant deactivation in P-doped Ge and Ge1-xSnx is primarily due to the formation of P-n-V and SnmPn-V clusters. (C) 2020 The Author(s). Published on behalf of The Electrochemical Society by IOP Publishing Limited. |
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Corporate Author |
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Thesis |
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Place of Publication |
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Editor |
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Wos |
000531473500002 |
Publication Date |
2020-04-27 |
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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 |
2162-8769; 2162-8777 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.2 |
Times cited |
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Open Access |
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Notes |
; The imec core CMOS program members, European Commission, the TAKEMI5 ECSEL project, local authorities and the imec pilot line are acknowledged for their support. Air Liquide Advanced Materials is acknowledged for providing advanced precursor gases. A. V. acknowledges his long stay abroad grant and a grant for participation in congress abroad from the Research Foundation-Flanders (Application No. V410518N and K159219N). I. M. acknowledges financial support from Academy of Finland (Project Nos. 285 809, 293 932 and 319 178). CSC-IT Center for Science, Finland is acknowledged for providing the computational resources. ; |
Approved |
Most recent IF: 2.2; 2020 IF: 1.787 |
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Call Number |
UA @ admin @ c:irua:169502 |
Serial |
6607 |
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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. |
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Title |
Epitaxial CVD Growth of Ultra-Thin Si Passivation Layers on Strained Ge Fin Structures |
Type |
A1 Journal article |
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Year |
2018 |
Publication |
ECS journal of solid state science and technology |
Abbreviated Journal |
Ecs J Solid State Sc |
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Volume |
7 |
Issue |
2 |
Pages |
P66-P72 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
Epitaxially grown ultra-thin Si layers are often used to passivate Ge surfaces in the high-k gate module of (strained) Ge FinFET and Gate All Around devices. We use Si4H10 as Si precursor as it enables epitaxial Si growth at temperatures down to 330 degrees. 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 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. (C) The Author(s) 2018. Published by ECS. |
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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 |
000425215200010 |
Publication Date |
2018-01-21 |
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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 |
2162-8769; 2162-8777 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
1.787 |
Times cited |
5 |
Open Access |
OpenAccess |
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Notes |
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Approved |
Most recent IF: 1.787 |
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Call Number |
UA @ lucian @ c:irua:149326 |
Serial |
4933 |
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Permanent link to this record |
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Author |
Sankaran, K.; Clima, S.; Mees, M.; Pourtois, G. |
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Title |
Exploring alternative metals to Cu and W for interconnects applications using automated first-principles simulations |
Type |
A1 Journal article |
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Year |
2015 |
Publication |
ECS journal of solid state science and technology |
Abbreviated Journal |
Ecs J Solid State Sc |
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Volume |
4 |
Issue |
4 |
Pages |
N3127-N3133 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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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. |
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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 |
000349547900018 |
Publication Date |
2014-11-19 |
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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 |
2162-8769;2162-8777; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
1.787 |
Times cited |
19 |
Open Access |
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Notes |
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Approved |
Most recent IF: 1.787; 2015 IF: 1.558 |
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Call Number |
c:irua:125296 |
Serial |
1150 |
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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.; |
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Title |
Epitaxial chemical vapor deposition of silicon on an oxygen monolayer on Si(100) substrates |
Type |
A1 Journal article |
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Year |
2013 |
Publication |
ECS solid state letters |
Abbreviated Journal |
Ecs Solid State Lett |
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Volume |
2 |
Issue |
11 |
Pages |
P104-P106 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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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. |
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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 |
000324582600006 |
Publication Date |
2013-09-06 |
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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 |
2162-8742;2162-8750; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
1.184 |
Times cited |
12 |
Open Access |
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Notes |
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Approved |
Most recent IF: 1.184; 2013 IF: 0.781 |
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Call Number |
UA @ lucian @ c:irua:111208 |
Serial |
1070 |
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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. |
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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 |
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Year |
2018 |
Publication |
ECS journal of solid state science and technology |
Abbreviated Journal |
Ecs J Solid State Sc |
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Volume |
7 |
Issue |
5 |
Pages |
P228-P237 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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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. |
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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 |
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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 |
2162-8769; 2162-8777 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
1.787 |
Times cited |
4 |
Open Access |
OpenAccess |
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Notes |
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Approved |
Most recent IF: 1.787 |
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Call Number |
UA @ lucian @ c:irua:153204 |
Serial |
5122 |
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Permanent link to this record |
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Author |
De Clercq, M.; Moors, K.; Sankaran, K.; Pourtois, G.; Dutta, S.; Adelmann, C.; Magnus, W.; Sorée, B. |
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Title |
Resistivity scaling model for metals with conduction band anisotropy |
Type |
A1 Journal article |
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Year |
2018 |
Publication |
Physical review materials |
Abbreviated Journal |
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Volume |
2 |
Issue |
3 |
Pages |
033801 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
It is generally understood that the resistivity of metal thin films scales with film thickness mainly due to grain boundary and boundary surface scattering. Recently, several experiments and ab initio simulations have demonstrated the impact of crystal orientation on resistivity scaling. The crystal orientation cannot be captured by the commonly used resistivity scaling models and a qualitative understanding of its impact is currently lacking. In this work, we derive a resistivity scaling model that captures grain boundary and boundary surface scattering as well as the anisotropy of the band structure. The model is applied to Cu and Ru thin films, whose conduction bands are (quasi-) isotropic and anisotropic, respectively. After calibrating the anisotropy with ab initio simulations, the resistivity scaling models are compared to experimental resistivity data and a renormalization of the fitted grain boundary reflection coefficient can be identified for textured Ru. |
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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 |
000426787600001 |
Publication Date |
2018-03-07 |
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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 |
2475-9953 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
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Times cited |
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Open Access |
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Notes |
; The authors acknowledge the support by the Fonds National de la Recherche Luxembourg (ATTRACT Grant No. 7556175). ; |
Approved |
Most recent IF: NA |
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Call Number |
UA @ lucian @ c:irua:149866UA @ admin @ c:irua:149866 |
Serial |
4947 |
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Permanent link to this record |
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Author |
de de Meux, A.J.; Pourtois, G.; Genoe, J.; Heremans, P. |
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Title |
Method to quantify the delocalization of electronic states in amorphous semiconductors and its application to assessing charge carrier mobility of p-type amorphous oxide semiconductors |
Type |
A1 Journal article |
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Year |
2018 |
Publication |
Physical review B |
Abbreviated Journal |
Phys Rev B |
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Volume |
97 |
Issue |
4 |
Pages |
045208 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
Amorphous semiconductors are usually characterized by a low charge carrier mobility, essentially related to their lack of long-range order. The development of such material with higher charge carrier mobility is hence challenging. Part of the issue comes from the difficulty encountered by first-principles simulations to evaluate concepts such as the electron effective mass for disordered systems since the absence of periodicity induced by the disorder precludes the use of common concepts derived from condensed matter physics. In this paper, we propose a methodology based on first-principles simulations that partially solves this problem, by quantifying the degree of delocalization of a wave function and of the connectivity between the atomic sites within this electronic state. We validate the robustness of the proposed formalism on crystalline and molecular systems and extend the insights gained to disordered/amorphous InGaZnO4 and Si. We also explore the properties of p-type oxide semiconductor candidates recently reported to have a low effective mass in their crystalline phases [G. Hautier et al., Nat. Commun. 4, 2292 (2013)]. Although in their amorphous phase none of the candidates present a valence band with delocalization properties matching those found in the conduction band of amorphous InGaZnO4, three of the seven analyzed materials show some potential. The most promising candidate, K2Sn2O3, is expected to possess in its amorphous phase a slightly higher hole mobility than the electron mobility in amorphous silicon. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
American Physical Society |
Place of Publication |
New York, N.Y |
Editor |
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Language |
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Wos |
000423427600005 |
Publication Date |
2018-01-25 |
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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 |
2469-9969; 2469-9950 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.836 |
Times cited |
2 |
Open Access |
OpenAccess |
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Notes |
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Approved |
Most recent IF: 3.836 |
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Call Number |
UA @ lucian @ c:irua:149318 |
Serial |
4943 |
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Permanent link to this record |
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Author |
Sankaran, K.; Swerts, J.; Couet, S.; Stokbro, K.; Pourtois, G. |
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Title |
Oscillatory behavior of the tunnel magnetoresistance due to thickness variations in Ta vertical bar CoFe vertical bar MgO magnetic tunnel junctions : a first-principles study |
Type |
A1 Journal article |
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Year |
2016 |
Publication |
Physical review B |
Abbreviated Journal |
Phys Rev B |
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Volume |
94 |
Issue |
94 |
Pages |
094424 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
To investigate the impact of both the CoFe ferromagnetic layer thickness and the capping paramagnetic layer on the tunnel magnetoresistance (TMR), we performed first-principles simulations on epitaxial magnetic tunnel junctions contacted with either CoFe or Ta paramagnetic capping layers. We observed a strong oscillation of the TMR amplitude with respect to the thickness of the ferromagnetic layer. The TMR is found to be amplified whenever the MgO spin tunnel barrier is thickened. Quantization of the electronic structure of the ferromagnetic layers is found to be at the origin of this oscillatory behavior. Metals such as Ta contacting the magnetic layer are found to enhance the amplitude of the oscillations due to the occurrence of an interface dipole. The latter drives the band alignment and tunes the nature of the spin channels that are active during the tunneling process. Subsequently, the regular transmission spin channels are modulated in the magnetic tunnel junction stack and other complex ones are being activated. |
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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 |
000383860700004 |
Publication Date |
2016-09-20 |
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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 |
2469-9950;2469-9969; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.836 |
Times cited |
4 |
Open Access |
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Notes |
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Approved |
Most recent IF: 3.836 |
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Call Number |
UA @ lucian @ c:irua:137122 |
Serial |
4468 |
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Permanent link to this record |
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Author |
Nishio, K.; Lu, A.K.A.; Pourtois, G. |
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Title |
Low-strain Si/O superlattices with tunable electronic properties : ab initio calculations |
Type |
A1 Journal article |
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Year |
2015 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
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Volume |
91 |
Issue |
91 |
Pages |
165303 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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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. |
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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 |
000352986700002 |
Publication Date |
2015-04-16 |
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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 |
1098-0121;1550-235X; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.836 |
Times cited |
6 |
Open Access |
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Notes |
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Approved |
Most recent IF: 3.836; 2015 IF: 3.736 |
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Call Number |
c:irua:125998 |
Serial |
1852 |
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Permanent link to this record |
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Author |
Scarrozza, M.; Pourtois, G.; Houssa, M.; Heyns, M.; Stesmans, A. |
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Title |
Oxidation of the GaAs(001) surface : insights from first-principles calculations |
Type |
A1 Journal article |
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Year |
2012 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
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Volume |
85 |
Issue |
19 |
Pages |
195307-195307,8 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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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. |
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Language |
|
Wos |
000303755700006 |
Publication Date |
2012-05-08 |
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Series Editor |
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Series Title |
|
Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
1098-0121;1550-235X; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
3.836 |
Times cited |
15 |
Open Access |
|
|
|
Notes |
|
Approved |
Most recent IF: 3.836; 2012 IF: 3.767 |
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Call Number |
UA @ lucian @ c:irua:99122 |
Serial |
2538 |
|
Permanent link to this record |
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Author |
Mees, M.J.; Pourtois, G.; Neyts, E.C.; Thijsse, B.J.; Stesmans, A. |
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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 |
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|
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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|
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. |
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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 |
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Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
1098-0121;1550-235X; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
3.836 |
Times cited |
31 |
Open Access |
|
|
|
Notes |
|
Approved |
Most recent IF: 3.836; 2012 IF: 3.767 |
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|
Call Number |
UA @ lucian @ c:irua:97160 |
Serial |
3809 |
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Permanent link to this record |
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Author |
de de Meux, A.J.; Pourtois, G.; Genoe, J.; Heremans, P. |
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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 |
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|
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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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. |
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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 |
|
Wos |
000433070900003 |
Publication Date |
2018-05-25 |
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Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
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|
ISSN |
2331-7019 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
4.808 |
Times cited |
7 |
Open Access |
OpenAccess |
|
|
Notes |
|
Approved |
Most recent IF: 4.808 |
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|
Call Number |
UA @ lucian @ c:irua:151497 |
Serial |
5019 |
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Permanent link to this record |
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Author |
Lu, A.K.A.; Houssa, M.; Luisier, M.; Pourtois, G. |
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Title |
Impact of layer alignment on the behavior of MoS2-ZrS2 tunnel field-effect transistors : an ab initio study |
Type |
A1 Journal article |
|
Year |
2017 |
Publication |
Physical review applied |
Abbreviated Journal |
Phys Rev Appl |
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Volume |
8 |
Issue |
3 |
Pages |
034017 |
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|
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
Tunnel field-effect transistors based on van der Waals heterostructures are emerging device concepts for low-power applications, auguring sub-60 mV/dec subthreshold swing values. In these devices, the channel is built from a stack of several different two-dimensional materials whose nature allows tailoring the band alignments and enables a good electrostatic control of the device. In this work, we propose a theoretical study of the variability of the performances of a MoS2-ZrS2 tunnel field-effect transistor induced by fluctuations of the relative position or the orientation of the layers. Our results indicate that although a steep subthreshold slope (20 mV/dec) is achievable, fluctuations in the relative orientation of the ZrS2 layer with respect to the MoS2 one lead to a significant variability in the tunneling current by about one decade. This arises from changes in the orbital overlap between the layers and from the modulation of the transport direction. |
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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 |
|
Wos |
000411460400001 |
Publication Date |
2017-09-22 |
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Series Editor |
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Series Title |
|
Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
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ISSN |
2331-7019 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
4.808 |
Times cited |
6 |
Open Access |
OpenAccess |
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Notes |
|
Approved |
Most recent IF: 4.808 |
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Call Number |
UA @ lucian @ c:irua:146741 |
Serial |
4785 |
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Permanent link to this record |
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Author |
Khanam, A.; Vohra, A.; Slotte, J.; Makkonen, I.; Loo, R.; Pourtois, G.; Vandervorst, W. |
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Title |
A demonstration of donor passivation through direct formation of V-As-i complexes in As-doped Ge1-XSnx |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Journal Of Applied Physics |
Abbreviated Journal |
J Appl Phys |
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Volume |
127 |
Issue |
19 |
Pages |
195703 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
Positron annihilation spectroscopy in the Doppler and coincidence Doppler mode was applied on Ge1 xSnx epitaxial layers, grown by chemical vapor deposition with different total As concentrations (1019-1021 cm3), high active As concentrations (1019 cm3), and similar Sn concentrations (5.9%-6.4%). Positron traps are identified as mono-vacancy complexes. Vacancy-As complexes, V-Asi, formed during the growth were studied to deepen the understanding of the electrical passivation of the Ge1 xSnx:As epilayers. Larger monovacancy complexes, V-Asi (i 2), are formed as the As doping increases. The total As concentration shows a significant impact on the saturation of the number of As atoms (i 1/4 4) around the vacancies in the sample epilayers. The presence of V-Asi complexes decreases the dopant activation in the Ge1 xSnx:As epilayers. Furthermore, the presence of Sn failed to hinder the formation of larger V-Asi complexes and thus failed to reduce the donor-deactivation. |
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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 |
000536196000003 |
Publication Date |
2020-05-15 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
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Edition |
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ISSN |
0021-8979; 1089-7550 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.2 |
Times cited |
|
Open Access |
|
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Notes |
; ; |
Approved |
Most recent IF: 3.2; 2020 IF: 2.068 |
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Call Number |
UA @ admin @ c:irua:170252 |
Serial |
6447 |
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Permanent link to this record |
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Author |
Vohra, A.; Khanam, A.; Slotte, J.; Makkonen, I.; Pourtois, G.; Porret, C.; Loo, R.; Vandervorst, W. |
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Title |
Heavily phosphorus doped germanium : strong interaction of phosphorus with vacancies and impact of tin alloying on doping activation |
Type |
A1 Journal article |
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Year |
2019 |
Publication |
Journal of applied physics |
Abbreviated Journal |
J Appl Phys |
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Volume |
125 |
Issue |
22 |
Pages |
225703 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
We examined the vacancy trapping proficiency of Sn and P atoms in germanium using positron annihilation spectroscopy measurements, sensitive to the open-volume defects. Epitaxial Ge1 xSnx films were grown by chemical vapor deposition with different P concentrations in the 3: 0 1019-1: 5 1020 cm 3 range. We corroborate our findings with first principles simulations. Codoping of Ge with a Sn concentration of up to 9% is not an efficient method to suppress the free vacancy concentration and the formation of larger phosphorus-vacancy complexes. Experimental results confirm an increase in the number of P atoms around the monovacancy with P-doping, leading to dopant deactivation in epitaxial germanium-tin layers with similar Sn content. Vice versa, no impact on the improvement of maximum achieved P activation in Ge with increasing Sn-doping has been observed. Theoretical calculations also confirm that Pn-V (vacancy) complexes are energetically more stable than the corresponding SnmPn-V and Snm-V defect structures with the same number of alien atoms (Sn or P) around the monovacancy. he strong attraction of vacancies to the phosphorus atoms remains the dominant dopant deactivation mechanism in Ge as well as in Ge1 xSnx. Published under license by AIP Publishing. |
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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 |
000471698600044 |
Publication Date |
2019-06-10 |
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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 |
0021-8979; 1089-7550 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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|
Impact Factor |
2.068 |
Times cited |
1 |
Open Access |
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Notes |
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Approved |
Most recent IF: 2.068 |
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Call Number |
UA @ admin @ c:irua:161333 |
Serial |
6300 |
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Permanent link to this record |
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Author |
de de Meux, A.J.; Pourtois, G.; Genoe, J.; Heremans, P. |
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Title |
Effects of hole self-trapping by polarons on transport and negative bias illumination stress in amorphous-IGZO |
Type |
A1 Journal article |
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Year |
2018 |
Publication |
Journal of applied physics |
Abbreviated Journal |
J Appl Phys |
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Volume |
123 |
Issue |
16 |
Pages |
161513 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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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. |
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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 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
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Edition |
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ISSN |
0021-8979; 1089-7550 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.068 |
Times cited |
4 |
Open Access |
OpenAccess |
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Notes |
|
Approved |
Most recent IF: 2.068 |
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Call Number |
UA @ lucian @ c:irua:151570 |
Serial |
5021 |
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Permanent link to this record |
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Author |
Lu, A.K.A.; Pourtois, G.; Luisier, M.; Radu, I.P.; Houssa, M. |
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Title |
On the electrostatic control achieved in transistors based on multilayered MoS2 : a first-principles study |
Type |
A1 Journal article |
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Year |
2017 |
Publication |
Journal of applied physics |
Abbreviated Journal |
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Volume |
121 |
Issue |
4 |
Pages |
044505 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
In this work, the electrostatic control in metal-oxide-semiconductor field-effect transistors based on MoS2 is studied, with respect to the number of MoS2 layers in the channel and to the equivalent oxide thickness of the gate dielectric, using first-principles calculations combined with a quantum transport formalism. Our simulations show that a compromise exists between the drive current and the electrostatic control on the channel. When increasing the number of MoS2 layers, a degradation of the device performances in terms of subthreshold swing and OFF currents arises due to the screening of the MoS2 layers constituting the transistor channel. Published by AIP Publishing. |
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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 |
000393480100030 |
Publication Date |
2017-01-26 |
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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 |
0021-8979; 1089-7550 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
|
Times cited |
|
Open Access |
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Notes |
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Approved |
no |
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Call Number |
UA @ admin @ c:irua:152673 |
Serial |
8329 |
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Permanent link to this record |
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Author |
Clima, S.; Chen, Y.Y.; Chen, C.Y.; Goux, L.; Govoreanu, B.; Degraeve, R.; Fantini, A.; Jurczak, M.; Pourtois, G. |
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Title |
First-principles thermodynamics and defect kinetics guidelines for engineering a tailored RRAM device |
Type |
A1 Journal article |
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Year |
2016 |
Publication |
Journal of applied physics |
Abbreviated Journal |
J Appl Phys |
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Volume |
119 |
Issue |
119 |
Pages |
225107 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
Resistive Random Access Memories are among the most promising candidates for the next generation of non-volatile memory. Transition metal oxides such as HfOx and TaOx attracted a lot of attention due to their CMOS compatibility. Furthermore, these materials do not require the inclusion of extrinsic conducting defects since their operation is based on intrinsic ones (oxygen vacancies). Using Density Functional Theory, we evaluated the thermodynamics of the defects formation and the kinetics of diffusion of the conducting species active in transition metal oxide RRAM materials. The gained insights based on the thermodynamics in the Top Electrode, Insulating Matrix and Bottom Electrode and at the interfaces are used to design a proper defect reservoir, which is needed for a low-energy reliable switching device. The defect reservoir has also a direct impact on the retention of the Low Resistance State due to the resulting thermodynamic driving forces. The kinetics of the diffusing conducting defects in the Insulating Matrix determine the switching dynamics and resistance retention. The interface at the Bottom Electrode has a significant impact on the low-current operation and long endurance of the memory cell. Our first-principles findings are confirmed by experimental measurements on fabricated RRAM devices. Published by AIP Publishing. |
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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 |
000378925400035 |
Publication Date |
2016-06-10 |
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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 |
0021-8979; 1089-7550 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
2.068 |
Times cited |
17 |
Open Access |
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Notes |
|
Approved |
Most recent IF: 2.068 |
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Call Number |
UA @ lucian @ c:irua:134651 |
Serial |
4181 |
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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.; |
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Title |
On the manifestation of phosphorus-vacancy complexes in epitaxial Si:P films |
Type |
A1 Journal article |
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Year |
2016 |
Publication |
Applied physics letters |
Abbreviated Journal |
Appl Phys Lett |
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Volume |
108 |
Issue |
108 |
Pages |
082106 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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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. |
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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 |
000373057000023 |
Publication Date |
2016-02-24 |
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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 |
0003-6951; 1077-3118 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.411 |
Times cited |
9 |
Open Access |
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Notes |
|
Approved |
Most recent IF: 3.411 |
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Call Number |
UA @ lucian @ c:irua:133245 |
Serial |
4217 |
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Permanent link to this record |
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Author |
Schoeters, B.; Leenaerts, O.; Pourtois, G.; Partoens, B. |
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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 |
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Year |
2015 |
Publication |
Journal of applied physics |
Abbreviated Journal |
J Appl Phys |
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Volume |
118 |
Issue |
118 |
Pages |
104306 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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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. |
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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 |
000361636900031 |
Publication Date |
2015-09-09 |
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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 |
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 |
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. |
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Address |
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Corporate Author |
|
Thesis |
|
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Publisher |
|
Place of Publication |
Cambridge |
Editor |
|
|
|
Language |
|
Wos |
000323520600029 |
Publication Date |
2013-07-16 |
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|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
1463-9076;1463-9084; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
4.123 |
Times cited |
3 |
Open Access |
|
|
|
Notes |
; BS gratefully acknowledges financial support of the IWT, Institute for the Promotion of Innovation by Science and Technology in Flanders, via the SBO project “SilaSol”. This work was carried out using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen, a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish government and the Universiteit Antwerpen. ; |
Approved |
Most recent IF: 4.123; 2013 IF: 4.198 |
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|
Call Number |
UA @ lucian @ c:irua:110793 |
Serial |
3130 |
|
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. |
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|
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) |
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|
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. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
IOP Publishing |
Place of Publication |
Bristol |
Editor |
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|
|
Language |
|
Wos |
000353650400004 |
Publication Date |
2014-08-27 |
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|
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 |
Scalise, E.; Houssa, M.; Cinquanta, E.; Grazianetti, C.; van den Broek, B.; Pourtois, G.; Stesmans, A.; Fanciulli, M.; Molle, A. |
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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) |
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|
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. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
IOP Publishing |
Place of Publication |
Bristol |
Editor |
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Language |
|
Wos |
000353649900011 |
Publication Date |
2014-05-29 |
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Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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|
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 |
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|
Call Number |
UA @ lucian @ c:irua:126032 |
Serial |
1048 |
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Permanent link to this record |
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Author |
Dhayalan, S.K.; Nuytten, T.; Pourtois, G.; Simoen, E.; Pezzoli, F.; Cinquanta, E.; Bonera, E.; Loo, R.; Rosseel, E.; Hikavyy, A.; Shimura, Y.; Vandervorst, W. |
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Title |
Insights into the C Distribution in Si:C/Si:C:P and the Annealing Behavior of Si:C Layers |
Type |
A1 Journal article |
|
Year |
2019 |
Publication |
ECS journal of solid state science and technology |
Abbreviated Journal |
Ecs J Solid State Sc |
|
|
Volume |
8 |
Issue |
4 |
Pages |
P209-P216 |
|
|
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
Si:C and Si:C:P alloys are potential candidates for source-drain stressor applications in n-type Fin Field Effect Transistors (FinFETs). Increasing the C content to achieve high strain results in the arrangement of C atoms as third nearest neighbors (3nn) in the Si: C lattice. During thermal annealing, the presence of C atoms as 3nn may promote clustering at the interstitial sites, causing loss of stress. The concentration of C atoms as 3nn is reduced by the incorporation of a small amount of Ge atoms during the growth, whereas in-situ P doping does not influence this 3nn distribution [J Solid State Sci. Technol vol 6, p 755, 2017]. Small amounts of Ge are provided during low temperature selective epitaxial growth scheme, which are based on cyclic deposition and etching (CDE). In this work, we aim to provide physical insights into the aforementioned phenomena, to understand the behavior of 3nn C atoms and the types of defects that are formed in the annealed Si: C films. Using ab-initio simulations, the Ge-C interaction in the Si matrix is investigated and this insight is used to explain how the Ge incorporation leads to a reduced 3nn distribution of the C atoms. The interaction between C and P in the Si: C: P films is also investigated to explain why the P incorporation has not led to a reduction in the 3nn distribution. We then report on the Raman characterization of Si: C layers subjected to post epi annealing. As the penetration depth of the laser is dependent on the wavelength, Raman measurements at two different wavelengths enable us to probe the depth distribution of 3nn C atoms after applying different annealing conditions. We observed a homogeneous loss in 3nn C throughout the layer. Whereas in the kinematic modeling of high resolution X-ray diffraction spectra, a gradient in the substitutional C loss was observed close to the epitaxial layer/substrate interface. This gradient can be due to the out diffusion of C atoms into the Si substrate or to the formation of interstitial C clusters, which cannot be distinguished in HR-XRD. Deep Level Transient Spectroscopy indicated that the prominent out-diffusing species was interstitial CO complex while the interstitial C defects were also prevalent in the epi layer. (c) 2019 The Electrochemical Society. |
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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 |
|
Wos |
000465069200001 |
Publication Date |
2019-04-18 |
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Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
2162-8769; 2162-8777 |
ISBN |
|
Additional Links |
UA library record; WoS full record |
|
|
Impact Factor |
1.787 |
Times cited |
|
Open Access |
Not_Open_Access |
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|
Notes |
|
Approved |
Most recent IF: 1.787 |
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|
Call Number |
UA @ admin @ c:irua:160399 |
Serial |
5275 |
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Permanent link to this record |
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Author |
Dabral, A.; Pourtois, G.; Sankaran, K.; Magnus, W.; Yu, H.; de de Meux, A.J.; Lu, A.K.A.; Clima, S.; Stokbro, K.; Schaekers, M.; Collaert, N.; Horiguchi, N.; Houssa, M. |
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|
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 |
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|
Keywords |
A1 Journal article; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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|
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. |
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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 |
|
Wos |
000440836000004 |
Publication Date |
2018-05-25 |
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Series Editor |
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Series Title |
|
Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
2162-8769; 2162-8777 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
1.787 |
Times cited |
2 |
Open Access |
Not_Open_Access |
|
|
Notes |
; The authors thank the imec core CMOS program members, the European Commission, its TAKEMI5 ECSEL research project and the local authorities for their support. ; |
Approved |
Most recent IF: 1.787 |
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|
Call Number |
UA @ lucian @ c:irua:153205UA @ admin @ c:irua:153205 |
Serial |
5130 |
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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. |
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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 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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|
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. |
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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 |
|
Wos |
000318340300005 |
Publication Date |
2012-08-23 |
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Series Editor |
|
Series Title |
|
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 |
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|
Call Number |
UA @ lucian @ c:irua:108530 |
Serial |
160 |
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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. |
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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 |
|
Issue |
|
Pages |
241-252 |
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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. |
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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 |
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Series Editor |
|
Series Title |
|
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 |
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|
Impact Factor |
|
Times cited |
|
Open Access |
Not_Open_Access |
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|
Notes |
|
Approved |
Most recent IF: NA |
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|
Call Number |
UA @ lucian @ c:irua:149965 |
Serial |
4966 |
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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. |
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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 |
|
Pages |
303-311 |
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Keywords |
P1 Proceeding; Engineering sciences. Technology; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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|
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. |
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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 |
000426271800028 |
Publication Date |
2017-10-17 |
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Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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|
|
Series Volume |
80 |
Series Issue |
1 |
Edition |
|
|
|
ISSN |
978-1-62332-470-4; 978-1-60768-818-1 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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|
Impact Factor |
|
Times cited |
1 |
Open Access |
Not_Open_Access |
|
|
Notes |
; ; |
Approved |
Most recent IF: NA |
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|
Call Number |
UA @ lucian @ c:irua:149966 |
Serial |
4976 |
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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. |
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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 |
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Volume |
|
Issue |
|
Pages |
|
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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. |
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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 |
000354468000006 |
Publication Date |
2013-05-02 |
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|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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|
|
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 |
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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. |
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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 |
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|
Volume |
30 |
Issue |
1 |
Pages |
01a127-01a127,10 |
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|
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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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] |
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New York, N.Y. |
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000298992800027 |
Publication Date |
2011-12-02 |
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0734-2101; |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
1.374 |
Times cited |
41 |
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Approved |
Most recent IF: 1.374; 2012 IF: 1.432 |
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Call Number |
UA @ lucian @ c:irua:96253 |
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2818 |
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