Records |
Author |
Dabaghmanesh, S.; Saniz, R.; Neyts, E.; Partoens, B. |
Title |
Sulfur-alloyed Cr2O3: a new p-type transparent conducting oxide host |
Type |
A1 Journal article |
Year |
2017 |
Publication |
RSC advances |
Abbreviated Journal |
Rsc Adv |
Volume |
7 |
Issue |
7 |
Pages |
4453-4459 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
Doped Cr2O3 has been shown to be a p-type transparent conducting oxide (TCO). Its conductivity, however, is low. As for most p-type TCOs, the main problem is the high effective hole mass due to flat valence bands. We use first-principles methods to investigate whether one can increase the valence band dispersion (i.e. reduce the hole mass) by anion alloying with sulfur, while keeping the band gap large enough for transparency. The alloying concentrations considered are given by Cr(4)SxO(6-x), with x = 1-5. To be able to describe the electronic properties of these materials accurately, we first study Cr2O3, examining critically the accuracy of different density functionals and methods, including PBE, PBE+U, HSE06, as well as perturbative approaches within the GW approximation. Our results demonstrate that Cr4S2O4 has an optical band gap of 3.08 eV and an effective hole mass of 1.8 m(e). This suggests Cr4S2O4 as a new p-type TCO host candidate. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
|
Editor |
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Language ![sorted by Language field, descending order (down)](img/sort_desc.gif) |
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Wos |
000393751300030 |
Publication Date |
2017-01-16 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
2046-2069 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.108 |
Times cited |
9 |
Open Access |
OpenAccess |
Notes |
; This work was supported by SIM vzw, Technologiepark 935, BE-9052 Zwijnaarde, Belgium, within the InterPoCo project of the H-INT-S horizontal program. The computational resources and services used in this work were provided by the Vlaams Supercomputer Centrum (VSC) and the HPC infrastructure of the University of Antwerp. ; |
Approved |
Most recent IF: 3.108 |
Call Number |
UA @ lucian @ c:irua:141543 |
Serial |
4528 |
Permanent link to this record |
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|
|
Author |
Houssa, M.; van den Broek, B.; Scalise, E.; Pourtois, G.; Afanas'ev, V.V.; Stesmans, A. |
Title |
Theoretical study of silicene and germanene |
Type |
P1 Proceeding |
Year |
2013 |
Publication |
Graphene, Ge/iii-v, And Emerging Materials For Post Cmos Applications 5 |
Abbreviated Journal |
|
Volume |
|
Issue |
|
Pages |
|
Keywords |
P1 Proceeding; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
The structural and electronic properties of silicene and germanene on metallic and non-metallic substrates are investigated theoretically, using first-principles simulations. We first study the interaction of silicene with Ag(111) surfaces, focusing on the (4x4) silicene/Ag structure. Due to symmetry breaking in the silicene layer (nonequivalent number of top and bottom Si atoms), silicene is predicted to be semiconducting, with a computed energy gap of about 0.3 eV. However, the charge transfer occurring at the silicene/Ag(111) interface leads to an overall metallic system. We next investigate the interaction of silicene and germanene with hexagonal non-metallic substrates, namely ZnS and ZnSe. On reconstructed (semiconducting) (0001) ZnS or ZnSe surfaces, silicene and germanene are found to be semiconducting. Remarkably, the nature (indirect or direct) and magnitude of their energy band gap can be controlled by an out-of-plane electric field. |
Address |
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Corporate Author |
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Thesis |
|
Publisher |
Electrochemical soc inc |
Place of Publication |
Pennington |
Editor |
|
Language ![sorted by Language field, descending order (down)](img/sort_desc.gif) |
|
Wos |
000354468000006 |
Publication Date |
2013-05-02 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
978-1-60768-374-2; 978-1-62332-023-2 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
|
Times cited |
6 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: NA |
Call Number |
UA @ lucian @ c:irua:134451 |
Serial |
4529 |
Permanent link to this record |
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|
|
Author |
Neyts, E.C.; Bal, K.M. |
Title |
Effect of electric fields on plasma catalytic hydrocarbon oxidation from atomistic simulations |
Type |
A1 Journal article |
Year |
2017 |
Publication |
Plasma processes and polymers |
Abbreviated Journal |
Plasma Process Polym |
Volume |
14 |
Issue |
6 |
Pages |
e1600158 |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
The catalytic oxidative dehydrogenation of hydrocarbons is an industrially important process, in which selectivity is a key issue. We here investigate the conversion of methanol to formaldehyde on a vanadia surface employing long timescale simulations, reaching a time scale of seconds. In particular, we compare the thermal process to the case where an additional external electric field is applied, as would be the case in a direct plasma-catalysis setup. We find that the electric field influences the retention time of the molecules at the catalyst surface. These simulations provide an atomic scale insight in the thermal catalytic oxidative dehydrogenation process, and in how an external electric field may affect this process. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
|
Place of Publication |
Weinheim |
Editor |
|
Language ![sorted by Language field, descending order (down)](img/sort_desc.gif) |
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Wos |
000403699900013 |
Publication Date |
2016-11-08 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
1612-8850 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
2.846 |
Times cited |
2 |
Open Access |
Not_Open_Access |
Notes |
|
Approved |
Most recent IF: 2.846 |
Call Number |
UA @ lucian @ c:irua:144210 |
Serial |
4647 |
Permanent link to this record |
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|
|
Author |
van den Broek, B.; Houssa, M.; Iordanidou, K.; Pourtois, G.; Afanas'ev, V.V.; Stesmans, A. |
Title |
Functional silicene and stanene nanoribbons compared to graphene: electronic structure and transport |
Type |
A1 Journal article |
Year |
2016 |
Publication |
2D materials |
Abbreviated Journal |
2D Mater |
Volume |
3 |
Issue |
1 |
Pages |
015001 |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
Since the advent of graphene, other 2D materials have garnered interest; notably the single element materials silicene, germanene, and stanene. Weinvestigate the ballistic current-voltage (I-V) characteristics of armchair silicene and stanene armchair nanoribbons (AXNRs with X = Si, Sn) using a combination of density functional theory and non-equilibrium Green's functions. The impact of out-of-plane electric field and in-plane uniaxial strain on the ribbon geometries, electronic structure, and (I-V)s are considered and contrasted with graphene. Since silicene and stanene are sp(2)/sp(3) buckled layers, the electronic structure can be tuned by an electric field that breaks the sublattice symmetry, an effect absent in graphene. This decreases the current by similar to 50% for Sn, since it has the largest buckling. Uniaxial straining of the ballistic channel affects the AXNR electronic structure in multiple ways: it changes the bandgap and associated effective carrier mass, and creates a local buckling distortion at the lead-channel interface which induces a interface dipole. Due to the increasing sp(3) hybridization character with increasing element mass, large reconstructions rectify the strained systems, an effect absent in sp(2) bonded graphene. This results in a smaller strain effect on the current: a decrease of 20% for Sn at 15% tensile strain compared to a similar to 75% decrease for C. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
IOP Publishing |
Place of Publication |
Bristol |
Editor |
|
Language ![sorted by Language field, descending order (down)](img/sort_desc.gif) |
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Wos |
000373936300021 |
Publication Date |
2016-01-06 |
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 |
19 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: 6.937 |
Call Number |
UA @ lucian @ c:irua:144746 |
Serial |
4658 |
Permanent link to this record |
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|
|
Author |
Bogaerts, A.; Ameye, L.; Bijlholt, M.; Amuli, K.; Heynickx, D.; Devlieger, R. |
Title |
INTER-ACT : prevention of pregnancy complications through an e-health driven interpregnancy lifestyle intervention: study protocol of a multicentre randomised controlled trial |
Type |
A1 Journal article |
Year |
2017 |
Publication |
BMC pregnancy and childbirth |
Abbreviated Journal |
Bmc Pregnancy Childb |
Volume |
17 |
Issue |
|
Pages |
154 |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT); Centre for Research and Innovation in Care (CRIC) |
Abstract |
Background Excessive maternal pre-pregnancy and gestational weight gain are related to pregnancy- and birth outcomes. The interpregnancy time window offers a unique opportunity to intervene in order to acquire a healthy lifestyle before the start of a new pregnancy. Methods INTER-ACT is an e-health driven multicentre randomised controlled intervention trial targeting women at high risk of pregnancy- and birth related complications. Eligible women are recruited for the study at day 2 or 3 postpartum. At week 6 postpartum, participants are randomised into the intervention or control arm of the study. The intervention focuses on weight, diet, physical activity and mental well-being, and comprises face-to-face coaching, in which behavioural change techniques are central, and use of a mobile application, which is Bluetooth-connected to a weighing scale and activity tracker. The intervention is rolled out postpartum (4 coaching sessions between week 6 and month 6) and in a new pregnancy (3 coaching sessions, one in each trimester of pregnancy); the mobile app is used throughout the two intervention phases. Data collection includes data from the medical record of the participants (pregnancy outcomes and medical history), anthropometric data (height, weight, waist- and hip circumferences, skinfold thickness and body composition by bio-electrical impedance analysis), data from the mobile app (physical activity and weight; intervention group only) and questionnaires (socio-demographics, breastfeeding, food intake, physical activity, lifestyle, psychosocial factors and process evaluation). Medical record data are collected at inclusion and at delivery of the subsequent pregnancy. All other data are collected at week 6 and month 6 postpartum and every subsequent 6 months until a new pregnancy, and in every trimester in the new pregnancy. Primary outcome is the composite endpoint score of pregnancy-induced hypertension, gestational diabetes mellitus, caesarean section, and large-for-gestational-age infant in the subsequent pregnancy. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
London |
Editor |
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Language ![sorted by Language field, descending order (down)](img/sort_desc.gif) |
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Wos |
000402116300002 |
Publication Date |
2017-05-26 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
1471-2393 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
2.263 |
Times cited |
4 |
Open Access |
OpenAccess |
Notes |
|
Approved |
Most recent IF: 2.263 |
Call Number |
UA @ lucian @ c:irua:143234 |
Serial |
4663 |
Permanent link to this record |
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|
Author |
Kamaraj, B.; Purohit, R. |
Title |
Mutational Analysis on Membrane Associated Transporter Protein (MATP) and Their Structural Consequences in Oculocutaeous Albinism Type 4 (OCA4)A Molecular Dynamics Approach |
Type |
A1 Journal article |
Year |
2016 |
Publication |
Journal of cellular biochemistry |
Abbreviated Journal |
J Cell Biochem |
Volume |
117 |
Issue |
11 |
Pages |
2608-2619 |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
|
Address |
|
Corporate Author |
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Thesis |
|
Publisher |
|
Place of Publication |
New York, N.Y. |
Editor |
|
Language ![sorted by Language field, descending order (down)](img/sort_desc.gif) |
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Wos |
000383626800017 |
Publication Date |
2016-03-28 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0730-2312 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.085 |
Times cited |
28 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: 3.085 |
Call Number |
UA @ lucian @ c:irua:144634 |
Serial |
4671 |
Permanent link to this record |
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|
|
Author |
Wang, W.; Patil, B.; Heijkers, S.; Hessel, V.; Bogaerts, A. |
Title |
Nitrogen fixation by gliding arc plasma : better insight by chemical kinetics modelling |
Type |
A1 Journal article |
Year |
2017 |
Publication |
Chemsuschem |
Abbreviated Journal |
Chemsuschem |
Volume |
10 |
Issue |
10 |
Pages |
2145-2157 |
Keywords |
A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
The conversion of atmospheric nitrogen into valuable compounds, that is, so-called nitrogen fixation, is gaining increased interest, owing to the essential role in the nitrogen cycle of the biosphere. Plasma technology, and more specifically gliding arc plasma, has great potential in this area, but little is known about the underlying mechanisms. Therefore, we developed a detailed chemical kinetics model for a pulsed-power gliding-arc reactor operating at atmospheric pressure for nitrogen oxide synthesis. Experiments are performed to validate the model and reasonable agreement is reached between the calculated and measured NO and NO2 yields and the corresponding energy efficiency for NOx formation for different N2/O2 ratios, indicating that the model can provide a realistic picture of the plasma chemistry. Therefore, we can use the model to investigate the reaction pathways for the formation and loss of NOx. The results indicate that vibrational excitation of N2 in the gliding arc contributes significantly to activating the N2 molecules, and leads to an energy efficient way of NOx production, compared to the thermal process. Based on the underlying chemistry, the model allows us to propose solutions on how to further improve the NOx formation by gliding arc technology. Although the energy efficiency of the gliding-arc-based nitrogen fixation process at the present stage is not comparable to the world-scale HaberBosch process, we believe our study helps us to come up with more realistic scenarios of entering a cutting-edge innovation in new business cases for the decentralised production of fertilisers for agriculture, in which low-temperature plasma technology might play an important role. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Weinheim |
Editor |
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Language ![sorted by Language field, descending order (down)](img/sort_desc.gif) |
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Wos |
000402122100006 |
Publication Date |
2017-03-08 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
|
Edition |
|
ISSN |
1864-5631 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
7.226 |
Times cited |
42 |
Open Access |
OpenAccess |
Notes |
|
Approved |
Most recent IF: 7.226 |
Call Number |
UA @ lucian @ c:irua:143261 |
Serial |
4672 |
Permanent link to this record |
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|
Author |
Kong, L.; Wang, W.; Murphy, A.B.; Xia, G. |
Title |
Numerical analysis of direct-current microdischarge for space propulsion applications using the particle-in-cell/Monte Carlo collision (PIC/MCC) method |
Type |
A1 Journal article |
Year |
2017 |
Publication |
Journal of physics: D: applied physics |
Abbreviated Journal |
J Phys D Appl Phys |
Volume |
50 |
Issue |
16 |
Pages |
165203 |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
Microdischarges are an important type of plasma discharge that possess several unique characteristics, such as the presence of a stable glow discharge, high plasma density and intense excimer radiation, leading to several potential applications. The intense and controllable gas heating within the extremely small dimensions of microdischarges has been exploited in microthruster technologies by incorporating a micro-nozzle to generate the thrust. This kind of microthruster has a significantly improved specific impulse performance compared to conventional cold gas thrusters, and can meet the requirements arising from the emerging development and application of micro-spacecraft. In this paper, we performed a self-consistent 2D particle-in-cell simulation, with a Monte Carlo collision model, of a microdischarge operating in a prototype micro-plasma thruster with a hollow cylinder geometry and a divergent micro-nozzle. The model takes into account the thermionic electron emission including the Schottky effect, the secondary electron emission due to cathode bombardment by the plasma ions, several different collision processes, and a non-uniform argon background gas density in the cathode-anode gap. Results in the high-pressure (several hundreds of Torr), high-current (mA) operating regime showing the behavior of the plasma density, potential distribution, and energy flux towards the hollow cathode and anode are presented and discussed. In addition, the results of simulations showing the effect of different argon gas pressures, cathode material work function and discharge voltage on the operation of the microdischarge thruster are presented. Our calculated properties are compared with experimental data under similar conditions and qualitative and quantitative agreements are reached. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
London |
Editor |
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Language ![sorted by Language field, descending order (down)](img/sort_desc.gif) |
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Wos |
000398856300001 |
Publication Date |
2017-02-22 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0022-3727 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
2.588 |
Times cited |
8 |
Open Access |
OpenAccess |
Notes |
|
Approved |
Most recent IF: 2.588 |
Call Number |
UA @ lucian @ c:irua:143642 |
Serial |
4674 |
Permanent link to this record |
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|
Author |
Van Laer, K. |
Title |
Numerical and experimental study of a packed bed plasma reactor for environmental applications |
Type |
Doctoral thesis |
Year |
2017 |
Publication |
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Abbreviated Journal |
|
Volume |
|
Issue |
|
Pages |
|
Keywords |
Doctoral thesis; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
|
Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Antwerpen |
Editor |
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Language ![sorted by Language field, descending order (down)](img/sort_desc.gif) |
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Wos |
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Publication Date |
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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 |
|
ISBN |
|
Additional Links |
UA library record |
Impact Factor |
|
Times cited |
|
Open Access |
|
Notes |
|
Approved |
Most recent IF: NA |
Call Number |
UA @ lucian @ c:irua:144061 |
Serial |
4675 |
Permanent link to this record |
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|
Author |
de de Meux, A.J.; Pourtois, G.; Genoe, J.; Heremans, P. |
Title |
Origin of the apparent delocalization of the conduction band in a high-mobility amorphous semiconductor |
Type |
A1 Journal article |
Year |
2017 |
Publication |
Journal of physics : condensed matter |
Abbreviated Journal |
J Phys-Condens Mat |
Volume |
29 |
Issue |
25 |
Pages |
255702 |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
In this paper, we show that the apparent delocalization of the conduction band reported from first-principles simulations for the high-mobility amorphous oxide semiconductor InGaZnO4 (a-IGZO) is an artifact induced by the periodic conditions imposed to the model. Given a sufficiently large unit-cell dimension (over 40 angstrom), the conduction band becomes localized. Such a model size is up to four times the size of commonly used models for the study of a-IGZO. This finding challenges the analyses done so far on the nature of the defects and on the interpretation of numerous electrical measurements. In particular, we re-interpret the meaning of the computed effective mass reported so far in literature. Our finding also applies to materials such as SiZnSnO, ZnSnO, InZnSnO, In2O3 or InAlZnO4 whose models have been reported to display a fully delocalized conduction band in the amorphous phase. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
London |
Editor |
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Language ![sorted by Language field, descending order (down)](img/sort_desc.gif) |
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Wos |
000402434900002 |
Publication Date |
2017-02-15 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0953-8984 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
2.649 |
Times cited |
5 |
Open Access |
Not_Open_Access |
Notes |
|
Approved |
Most recent IF: 2.649 |
Call Number |
UA @ lucian @ c:irua:144183 |
Serial |
4676 |
Permanent link to this record |
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|
Author |
Lu, A.K.A.; Pourtois, G.; Agarwal, T.; Afzalian, A.; Radu, I.P.; Houssa, M. |
Title |
Origin of the performances degradation of two-dimensional-based metal-oxide-semiconductor field effect transistors in the sub-10 nm regime: A first-principles study |
Type |
A1 Journal article |
Year |
2016 |
Publication |
Applied physics letters |
Abbreviated Journal |
Appl Phys Lett |
Volume |
108 |
Issue |
4 |
Pages |
043504 |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
The impact of the scaling of the channel length on the performances of metal-oxide-semiconductor field effect transistors, based on two-dimensional (2D) channel materials, is theoretically investigated, using density functional theory combined with the non-equilibrium Green's function method. It is found that the scaling of the channel length below 10nm leads to strong device performance degradations. Our simulations reveal that this degradation is essentially due to the tunneling current flowing between the source and the drain in these aggressively scaled devices. It is shown that this electron tunneling process is modulated by the effective mass of the 2D channel material, and sets the limit of the scaling in future transistor designs. (C) 2016 AIP Publishing LLC. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
American Institute of Physics |
Place of Publication |
New York, N.Y. |
Editor |
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Language ![sorted by Language field, descending order (down)](img/sort_desc.gif) |
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Wos |
000375217200061 |
Publication Date |
2016-01-26 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0003-6951; 1077-3118 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.411 |
Times cited |
4 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: 3.411 |
Call Number |
UA @ lucian @ c:irua:144750 |
Serial |
4677 |
Permanent link to this record |
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|
|
Author |
de de Meux, A.J.; Bhoolokam, A.; Pourtois, G.; Genoe, J.; Heremans, P. |
Title |
Oxygen vacancies effects in a-IGZO : formation mechanisms, hysteresis, and negative bias stress effects |
Type |
A1 Journal article |
Year |
2017 |
Publication |
Physica status solidi : A : applications and materials science |
Abbreviated Journal |
Phys Status Solidi A |
Volume |
214 |
Issue |
6 |
Pages |
1600889 |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
The amorphous oxide semiconductor Indium-Gallium-Zinc-Oxide (a-IGZO) has gained a large technological relevance as a semiconductor for thin-film transistors in active-matrix displays. Yet, major questions remain unanswered regarding the atomic origin of threshold voltage control, doping level, hysteresis, negative bias stress (NBS), and negative bias illumination stress (NBIS). We undertake a systematic study of the effects of oxygen vacancies on the properties of a-IGZO by relating experimental observations to microscopic insights gained from first-principle simulations. It is found that the amorphous nature of the semiconductor allows unusually large atomic relaxations. In some cases, oxygen vacancies are found to behave as perfect shallow donors without the formation of structural defects. Once structural defects are formed, their transition states can vary upon charge and discharge cycles. We associate this phenomenon to a possible presence of hysteresis in the transfer curve of the devices. Under NBS, the creation of oxygen vacancies becomes energetically very stable, hence thermodynamically very likely. This generation process is correlated with the occurrence of the negative bias stress instabilities observed in a-IGZO transistors. While oxygen vacancies can therefore be related to NBS and hysteresis, it appears unlikely from our results that they are direct causes of NBIS, contrary to common belief. |
Address |
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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 ![sorted by Language field, descending order (down)](img/sort_desc.gif) |
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Wos |
000403339900012 |
Publication Date |
2017-03-02 |
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 |
|
ISSN |
1862-6300 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
1.775 |
Times cited |
8 |
Open Access |
Not_Open_Access |
Notes |
|
Approved |
Most recent IF: 1.775 |
Call Number |
UA @ lucian @ c:irua:144219 |
Serial |
4678 |
Permanent link to this record |
|
|
|
Author |
Snoeckx, R. |
Title |
Plasma technology : a novel solution for CO2 conversion? |
Type |
Doctoral thesis |
Year |
2017 |
Publication |
|
Abbreviated Journal |
|
Volume |
|
Issue |
|
Pages |
|
Keywords |
Doctoral thesis; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
|
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
Antwerpen |
Editor |
|
Language ![sorted by Language field, descending order (down)](img/sort_desc.gif) |
|
Wos |
|
Publication Date |
|
Series Editor |
|
Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
|
ISBN |
|
Additional Links |
UA library record |
Impact Factor |
|
Times cited |
|
Open Access |
|
Notes |
|
Approved |
Most recent IF: NA |
Call Number |
UA @ lucian @ c:irua:143110 |
Serial |
4680 |
Permanent link to this record |
|
|
|
Author |
Lu, A.K.A.; Houssa, M.; Radu, I.P.; Pourtois, G. |
Title |
Toward an understanding of the electric field-induced electrostatic doping in van der Waals heterostructures : a first-principles study |
Type |
A1 Journal article |
Year |
2017 |
Publication |
ACS applied materials and interfaces |
Abbreviated Journal |
Acs Appl Mater Inter |
Volume |
9 |
Issue |
8 |
Pages |
7725-7734 |
Keywords |
A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
Since the discovery of graphene, a broad range of two-dimensional (2D) materials has captured the attention of the scientific communities. Materials, such as hexagonal boron nitride (hBN) and the transition metal dichalcogenides (TMDs) family, have shown promising semiconducting and insulating properties that are very appealing for the semiconductor industry. Recently, the possibility of taking advantage of the properties of 2D-based heterostructures has been investigated for low-power nanoelectronic applications. In this work, we aim at evaluating the relation between the nature of the materials used in such heterostructures and the amplitude of the layer-to-layer charge transfer induced by an external electric field, as is typically present in nanoelectronic gated devices. A broad range of combinations of TMDs, graphene, and hBN has been investigated using density functional theory. Our results show that the electric field induced charge transfer strongly depends on the nature of the 2D materials used in the van der Waals heterostructures and to a lesser extent on the relative orientation of the materials in the structure. Our findings contribute to the building of the fundamental understanding required to engineer electrostatically the doping of 2D materials and to establish the factors that drive the charge transfer mechanisms in electron tunneling-based devices. These are key ingredients for the development of 2D -based nanoelectronic devices. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
|
Editor |
|
Language ![sorted by Language field, descending order (down)](img/sort_desc.gif) |
|
Wos |
000395494200119 |
Publication Date |
2017-02-13 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
1944-8244 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
7.504 |
Times cited |
10 |
Open Access |
Not_Open_Access |
Notes |
|
Approved |
Most recent IF: 7.504 |
Call Number |
UA @ lucian @ c:irua:142483 |
Serial |
4696 |
Permanent link to this record |
|
|
|
Author |
Huygh, S. |
Title |
Towards a fundamental understanding of plasma : TiO2 catalyst interaction for greenhouse gas conversion |
Type |
Doctoral thesis |
Year |
2017 |
Publication |
|
Abbreviated Journal |
|
Volume |
|
Issue |
|
Pages |
|
Keywords |
Doctoral thesis; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
|
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
Universiteit Antwerpen |
Place of Publication |
Antwerpen |
Editor |
|
Language ![sorted by Language field, descending order (down)](img/sort_desc.gif) |
|
Wos |
|
Publication Date |
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
|
ISBN |
|
Additional Links |
UA library record |
Impact Factor |
|
Times cited |
|
Open Access |
|
Notes |
|
Approved |
Most recent IF: NA |
Call Number |
UA @ lucian @ c:irua:143954 |
Serial |
4698 |
Permanent link to this record |
|
|
|
Author |
Wang, W.; Kong, L.; Geng, J.; Wei, F.; Xia, G. |
Title |
Wall ablation of heated compound-materials into non-equilibrium discharge plasmas |
Type |
A1 Journal article |
Year |
2017 |
Publication |
Journal of physics: D: applied physics |
Abbreviated Journal |
J Phys D Appl Phys |
Volume |
50 |
Issue |
7 |
Pages |
074005 |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
The discharge properties of the plasma bulk flow near the surface of heated compound-materials strongly affects the kinetic layer parameters modeled and manifested in the Knudsen layer. This paper extends the widely used two-layer kinetic ablation model to the ablation controlled non-equilibrium discharge due to the fact that the local thermodynamic equilibrium (LTE) approximation is often violated as a result of the interaction between the plasma and solid walls. Modifications to the governing set of equations, to account for this effect, are derived and presented by assuming that the temperature of the electrons deviates from that of the heavy particles. The ablation characteristics of one typical material, polytetrafluoroethylene (PTFE) are calculated with this improved model. The internal degrees of freedom as well as the average particle mass and specific heat ratio of the polyatomic vapor, which strongly depends on the temperature, pressure and plasma non-equilibrium degree and plays a crucial role in the accurate determination of the ablation behavior by this model, are also taken into account. Our assessment showed the significance of including such modifications related to the non-equilibrium effect in the study of vaporization of heated compound materials in ablation controlled arcs. Additionally, a two-temperature magneto-hydrodynamic (MHD) model accounting for the thermal non-equilibrium occurring near the wall surface is developed and applied into an ablation-dominated discharge for an electro-thermal chemical launch device. Special attention is paid to the interaction between the non-equilibrium plasma and the solid propellant surface. Both the mass exchange process caused by the wall ablation and plasma species deposition as well as the associated momentum and energy exchange processes are taken into account. A detailed comparison of the results of the non-equilibrium model with those of an equilibrium model is presented. The non-equilibrium results show a non-equilibrium region near the plasma-wall interaction region and this indicates the need for the consideration of the influence of the possible departure from LTE in the plasma bulk on the determination of ablation rate. |
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
London |
Editor |
|
Language ![sorted by Language field, descending order (down)](img/sort_desc.gif) |
|
Wos |
000394097200001 |
Publication Date |
2017-01-24 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0022-3727 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
2.588 |
Times cited |
19 |
Open Access |
OpenAccess |
Notes |
|
Approved |
Most recent IF: 2.588 |
Call Number |
UA @ lucian @ c:irua:141965 |
Serial |
4702 |
Permanent link to this record |
|
|
|
Author |
Grubova, I.Y.; Surmeneva, M.A.; Huygh, S.; Surmenev, R.A.; Neyts, E.C. |
Title |
Density functional theory study of interface interactions in hydroxyapatite/rutile composites for biomedical applications |
Type |
A1 Journal article |
Year |
2017 |
Publication |
The journal of physical chemistry: C : nanomaterials and interfaces |
Abbreviated Journal |
J Phys Chem C |
Volume |
121 |
Issue |
29 |
Pages |
15687-15695 |
Keywords |
A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
To gain insight into the nature of the adhesion mechanism between hydroxyapatite (HA) and rutile (rTiO(2)), the mutual affinity between their surfaces was systematically studied using density functional theory (DFT). We calculated both bulk and surface properties of HA and rTiO(2), and explored the interfacial bonding mechanism of amorphous HA (aHA) surface onto amorphous as well as stoichiometric and nonstoichiometric crystalline rTiO(2). Formation energies of bridging and subbridging oxygen vacancies considered in the rTiO(2)(110) surface were evaluated and compared with other theoretical and experimental results. The interfacial interaction was evaluated through the work of adhesion. For the aHA/rTiO(2)(110) interfaces, the work of adhesion is found to depend strongly on the chemical environment of the rTiO(2)(110) surface. Electronic analysis indicates that the charge transfer is very small in the case of interface formation between aHA and crystalline rTiO(2)(110). In contrast, significant charge transfer occurs between aHA and amorphous rTiO(2) (aTiO(2)) slabs during the formation of the interface. Charge density difference (CDD) analysis indicates that the dominant interactions in the interface have significant covalent character, and in particular the Ti-O and Ca-O bonds. Thus, the obtained results reveal that the aHA/aTiO(2) interface shows a more preferable interaction and is thermodynamically more stable than other interfaces. These results are particularly important for improving the long-term stability of HA-based implants. |
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
Washington, D.C. |
Editor |
|
Language ![sorted by Language field, descending order (down)](img/sort_desc.gif) |
|
Wos |
000406726200022 |
Publication Date |
2017-06-27 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
1932-7447; 1932-7455 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
4.536 |
Times cited |
5 |
Open Access |
Not_Open_Access |
Notes |
|
Approved |
Most recent IF: 4.536 |
Call Number |
UA @ lucian @ c:irua:145195 |
Serial |
4715 |
Permanent link to this record |
|
|
|
Author |
Vets, C.; Neyts, E.C. |
Title |
Stabilities of bimetallic nanoparticles for chirality-selective carbon nanotube growth and the effect of carbon interstitials |
Type |
A1 Journal article |
Year |
2017 |
Publication |
The journal of physical chemistry: C : nanomaterials and interfaces |
Abbreviated Journal |
J Phys Chem C |
Volume |
121 |
Issue |
28 |
Pages |
15430-15436 |
Keywords |
A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
Bimetallic nanoparticles play a crucial role in various applications. A better understanding of their properties would facilitate these applications and possibly even enable chirality-specific growth of carbon nanotubes (CNTs). We here examine the stabilities of NiFe, NiGa, and FeGa nanoparticles and the effect of carbon dissolved in NiFe nanoparticles through density functional theory (DFT) calculations and Born Oppenheimer molecular dynamics (BOMD) simulations. We establish that nanoparticles with more Fe in the core and more Ga on the surface are more stable and compare these results with well-known properties such as surface energy and atom size. Furthermore, we find that the nanoparticles become more stable with increasing carbon content, both at 0 K and at 700 K. These results provide a basis for further research into the chirality-specific growth of CNT's. |
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
Washington, D.C. |
Editor |
|
Language ![sorted by Language field, descending order (down)](img/sort_desc.gif) |
|
Wos |
000406355700050 |
Publication Date |
2017-06-23 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
1932-7447; 1932-7455 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
4.536 |
Times cited |
2 |
Open Access |
Not_Open_Access |
Notes |
|
Approved |
Most recent IF: 4.536 |
Call Number |
UA @ lucian @ c:irua:145206 |
Serial |
4725 |
Permanent link to this record |
|
|
|
Author |
Bal, K.M.; Cautereels, J.; Blockhuys, F. |
Title |
Structures and spectroscopic properties of sulfur-nitrogen-pnictogen chains : R2P-N=S=N-PR2 and R2P-N=S=N-AsR2 |
Type |
A1 Journal article |
Year |
2017 |
Publication |
Journal of molecular structure |
Abbreviated Journal |
J Mol Struct |
Volume |
1132 |
Issue |
|
Pages |
102-108 |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
The conformational and configurational preferences of Me2PNSNPMe2 (3) and Me2PNSNAsMe2 (4) have been identified using quantum chemical calculations at the DFT/B3LYP/6-311+G* level of theory. An approach in which energetic, structural (geometries and bond orders), electronic (analysis of the electron density) and spectroscopic properties are combined leads to the conclusion that these sulfur-nitrogen-pnictogen chains share many of the properties of their chalcogen-nitrogen analogues but that the through-space intramolecular interactions favouring the Z,Z configuration are even weaker than in these latter compounds. The results of this analysis also lead to an unambiguous assignment of the variable-temperature 31P and 15N NMR spectra of these compounds and their structures both in solution and in the solid state. |
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
Amsterdam |
Editor |
|
Language ![sorted by Language field, descending order (down)](img/sort_desc.gif) |
|
Wos |
000393254400015 |
Publication Date |
2016-08-07 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0022-2860 |
ISBN |
|
Additional Links |
UA library record; WoS full record |
Impact Factor |
1.753 |
Times cited |
|
Open Access |
Not_Open_Access: Available from 03.10.2019
|
Notes |
|
Approved |
Most recent IF: 1.753 |
Call Number |
UA @ lucian @ c:irua:145533 |
Serial |
4726 |
Permanent link to this record |
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|
|
Author |
Dutta, S.; Sankaran, K.; Moors, K.; Pourtois, G.; Van Elshocht, S.; Bommels, J.; Vandervorst, W.; Tokei, Z.; Adelmann, C. |
Title |
Thickness dependence of the resistivity of platinum-group metal thin films |
Type |
A1 Journal article |
Year |
2017 |
Publication |
Journal of applied physics |
Abbreviated Journal |
J Appl Phys |
Volume |
122 |
Issue |
2 |
Pages |
025107 |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
We report on the thin film resistivity of several platinum-group metals (Ru, Pd, Ir, and Pt). Platinum-group thin films show comparable or lower resistivities than Cu for film thicknesses below about 5 nm due to a weaker thickness dependence of the resistivity. Based on experimentally determined mean linear distances between grain boundaries as well as ab initio calculations of the electron mean free path, the data for Ru, Ir, and Cu were modeled within the semiclassical Mayadas-Shatzkes model [Phys. Rev. B 1, 1382 (1970)] to assess the combined contributions of surface and grain boundary scattering to the resistivity. For Ru, the modeling results indicated that surface scattering was strongly dependent on the surrounding material with nearly specular scattering at interfaces with SiO2 or air but with diffuse scattering at interfaces with TaN. The dependence of the thin film resistivity on the mean free path is also discussed within the Mayadas-Shatzkes model in consideration of the experimental findings. Published by AIP Publishing. |
Address |
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Corporate Author |
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Thesis |
|
Publisher |
American Institute of Physics |
Place of Publication |
New York, N.Y. |
Editor |
|
Language ![sorted by Language field, descending order (down)](img/sort_desc.gif) |
|
Wos |
000405663800038 |
Publication Date |
2017-07-11 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0021-8979; 1089-7550 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
2.068 |
Times cited |
42 |
Open Access |
Not_Open_Access |
Notes |
|
Approved |
Most recent IF: 2.068 |
Call Number |
UA @ lucian @ c:irua:145213 |
Serial |
4729 |
Permanent link to this record |
|
|
|
Author |
Dabaghmanesh, S.; Sarmadian, N.; Neyts, E.C.; Partoens, B. |
Title |
A first principles study of p-type defects in LaCrO3 |
Type |
A1 Journal article |
Year |
2017 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal |
Phys Chem Chem Phys |
Volume |
19 |
Issue |
34 |
Pages |
22870-22876 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
Recently, Sr-doped LaCrO3 has been experimentally introduced as a new p-type transparent conducting oxide. It is demonstrated that substituting Sr for La results in inducing p-type conductivity in LaCrO3. Performing first principles calculations we study the electronic structure and formation energy of various point defects in LaCrO3. Our results for the formation energies show that in addition to Sr, two more divalent defects, Ca and Ba, substituting for La in LaCrO3, behave as shallow acceptors in line with previous experimental reports. We further demonstrate that under oxygen-poor growth conditions, these shallow acceptors will be compensated by intrinsic donor-like defects (an oxygen vacancy and Cr on an oxygen site), but in the oxygen-rich growth regime the shallow acceptors have the lowest formation energies between all considered defects and will lead to p-type conductivity. |
Address |
|
Corporate Author |
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Thesis |
|
Publisher |
|
Place of Publication |
Cambridge |
Editor |
|
Language ![sorted by Language field, descending order (down)](img/sort_desc.gif) |
|
Wos |
000408671600026 |
Publication Date |
2017-08-01 |
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 |
16 |
Open Access |
OpenAccess |
Notes |
; This work was supported by SIM vzw, Technologiepark 935, BE-9052 Zwijnaarde, Belgium, within the InterPoCo project of the H-INT-S horizontal program. The computational resources and services were provided by the Flemish Supercomputer Center and the HPC infrastructure of the University of Antwerp (CalcUA), both funded by the FWO-Vlaanderen and the Flemish Government. ; |
Approved |
Most recent IF: 4.123 |
Call Number |
UA @ lucian @ c:irua:145621 |
Serial |
4735 |
Permanent link to this record |
|
|
|
Author |
Dabaghmanesh, S. |
Title |
Atomistic modeling of the structural and electronic properties of Cr-based oxides and their potential application as TCO materials |
Type |
Doctoral thesis |
Year |
2017 |
Publication |
|
Abbreviated Journal |
|
Volume |
|
Issue |
|
Pages |
|
Keywords |
Doctoral thesis; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
|
Address |
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Corporate Author |
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Thesis |
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Publisher |
|
Place of Publication |
Antwerpen |
Editor |
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Language ![sorted by Language field, descending order (down)](img/sort_desc.gif) |
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Wos |
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Publication Date |
|
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 |
|
ISBN |
|
Additional Links |
UA library record |
Impact Factor |
|
Times cited |
|
Open Access |
|
Notes |
|
Approved |
Most recent IF: NA |
Call Number |
UA @ lucian @ c:irua:146070 |
Serial |
4738 |
Permanent link to this record |
|
|
|
Author |
Chirumamilla, C.S.; Palagani, A.; Kamaraj, B.; Declerck, K.; Verbeek, M.W.C.; Ryabtsova, O.; De Bosscher, K.; Bougarne, N.; Ruttens, B.; Gevaert, K.; Houtman, R.; De Vos, W.H.; Joossens, J.; van der Veken, P.; Augustyns, K.; van Ostade, X.; Bogaerts, A.; De Winter, H.; Vanden Berghe, W. |
Title |
Selective glucocorticoid receptor properties of GSK866 analogs with cysteine reactive warheads |
Type |
Administrative Services |
Year |
2017 |
Publication |
Frontiers in immunology |
Abbreviated Journal |
Front Immunol |
Volume |
8 |
Issue |
|
Pages |
1324 |
Keywords |
Administrative Services; A1 Journal article; Pharmacology. Therapy; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT); Medicinal Chemistry (UAMC) |
Abstract |
Synthetic glucocorticoids (GC) are the mainstay therapy for treatment of acute and chronic inflammatory disorders. Due to the high adverse effects associated with long-term use, GC pharmacology has focused since the nineties on more selective GC ligand-binding strategies, classified as selective glucocorticoid receptor (GR) agonists (SEGRAs) or selective glucocorticoid receptor modulators (SEGRMs). In the current study, GSK866 analogs with electrophilic covalent-binding warheads were developed with potential SEGRA properties to improve their clinical safety profile for long-lasting topical skin disease applications. Since the off-rate of a covalently binding drug is negligible compared to that of a non-covalent drug, its therapeutic effects can be prolonged and typically, smaller doses of the drug are necessary to reach the same level of therapeutic efficacy, thereby potentially reducing systemic side effects. Different analogs of SEGRA GSK866 coupled to cysteine reactive warheads were characterized for GR potency and selectivity in various biochemical and cellular assays. GR- and NFκB-dependent reporter gene studies show favorable anti-inflammatory properties with reduced GR transactivation of two non-steroidal GSK866 analogs UAMC-1217 and UAMC-1218, whereas UAMC-1158 and UAMC-1159 compounds failed to modulate cellular GR activity. These results were further supported by GR immuno-localization and S211 phospho-GR western analysis, illustrating significant GR phosphoactivation and nuclear translocation upon treatment of GSK866, UAMC-1217, or UAMC-1218, but not in case of UAMC-1158 or UAMC-1159. Furthermore, mass spectrometry analysis of tryptic peptides of recombinant GR ligand-binding domain (LBD) bound to UAMC-1217 or UAMC-1218 confirmed covalent cysteine-dependent GR binding. Finally, molecular dynamics simulations, as well as glucocorticoid receptor ligand-binding domain (GR-LBD) coregulator interaction profiling of the GR-LBD bound to GSK866 or its covalently binding analogs UAMC-1217 or UAMC-1218 revealed subtle conformational differences that might underlie their SEGRA properties. Altogether, GSK866 analogs UAMC-1217 and UAMC-1218 hold promise as a novel class of covalent-binding SEGRA ligands for the treatment of topical inflammatory skin disorders. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
|
Place of Publication |
Place of publication unknown |
Editor |
|
Language ![sorted by Language field, descending order (down)](img/sort_desc.gif) |
|
Wos |
000414136300001 |
Publication Date |
2017-11-01 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
1664-3224 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
6.429 |
Times cited |
2 |
Open Access |
OpenAccess |
Notes |
|
Approved |
Most recent IF: 6.429 |
Call Number |
UA @ lucian @ c:irua:146485 |
Serial |
4750 |
Permanent link to this record |
|
|
|
Author |
Wang, H.; Wang, W.; Yan, J.D.; Qi, H.; Geng, J.; Wu, Y. |
Title |
Thermodynamic properties and transport coefficients of a two-temperature polytetrafluoroethylene vapor plasma for ablation-controlled discharge applications |
Type |
A1 Journal article |
Year |
2017 |
Publication |
Journal of physics: D: applied physics |
Abbreviated Journal |
J Phys D Appl Phys |
Volume |
50 |
Issue |
39 |
Pages |
395204 |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
Ablation-controlled plasmas have been used in a range of technical applications where local thermodynamic equilibrium (LTE) is often violated near the wall due to the strong cooling effect caused by the ablation of wall materials. The thermodynamic and transport properties of ablated polytetrafluoroethylene (PTFE) vapor, which determine the flowing plasma behavior in such applications, are calculated based on a two-temperature model at atmospheric pressure. To our knowledge, no data for PTFE have been reported in the literature. The species composition and thermodynamic properties are numerically determined using the two-temperature Saha equation and the Guldberg-Waage equation according to van de Sanden et al's derivation. The transport coefficients, including viscosity, thermal conductivity and electrical conductivity, are calculated with the most recent collision interaction potentials using Devoto's electron and heavy-particle decoupling approach but expanded to the third-order approximation (second-order for viscosity) in the frame of the Chapman-Enskog method. Results are computed for different degrees of thermal non-equilibrium, i.e. the ratio of electron to heavy-particle temperatures, from 1 to 10, with electron temperature ranging from 300 to 40 000 K. Plasma transport properties in the LTE state obtained from the present work are compared with existing published results and the causes for the discrepancy analyzed. The two-temperature plasma properties calculated in the present work enable the modeling of wall ablation-controlled plasma processes. |
Address |
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Corporate Author |
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Thesis |
|
Publisher |
|
Place of Publication |
London |
Editor |
|
Language ![sorted by Language field, descending order (down)](img/sort_desc.gif) |
|
Wos |
000410390100001 |
Publication Date |
2017-07-04 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0022-3727 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
2.588 |
Times cited |
3 |
Open Access |
Not_Open_Access |
Notes |
|
Approved |
Most recent IF: 2.588 |
Call Number |
UA @ lucian @ c:irua:145603 |
Serial |
4754 |
Permanent link to this record |
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|
|
Author |
Klinkhammer, C.; Verlackt, C.; Smilowicz, D.; Kogelheide, F.; Bogaerts, A.; Metzler-Nolte, N.; Stapelmann, K.; Havenith, M.; Lackmann, J.-W. |
Title |
Elucidation of plasma-induced chemical modifications on glutathione and glutathione disulphide |
Type |
A1 Journal article |
Year |
2017 |
Publication |
Scientific reports |
Abbreviated Journal |
Sci Rep-Uk |
Volume |
7 |
Issue |
|
Pages |
13828 |
Keywords |
A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
Cold atmospheric pressure plasmas are gaining increased interest in the medical sector and clinical trials to treat skin diseases are underway. Plasmas are capable of producing several reactive oxygen and nitrogen species (RONS). However, there are open questions how plasma-generated RONS interact on a molecular level in a biological environment, e.g. cells or cell components. The redox pair glutathione (GSH) and glutathione disulphide (GSSG) forms the most important redox buffer in organisms responsible for detoxification of intracellular reactive species. We apply Raman spectroscopy, mass spectrometry, and molecular dynamics simulations to identify the time-dependent chemical modifications on GSH and GSSG that are caused by dielectric barrier discharge under ambient conditions. We find GSSG, S-oxidised glutathione species, and S-nitrosoglutathione as oxidation products with the latter two being the final products, while glutathione sulphenic acid, glutathione sulphinic acid, and GSSG are rather reaction intermediates. Experiments using stabilized pH conditions revealed the same main oxidation products as were found in unbuffered solution, indicating that the dominant oxidative or nitrosative reactions are not influenced by acidic pH. For more complex systems these results indicate that too long treatment times can cause difficult-to-handle modifications to the cellular redox buffer which can impair proper cellular function. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
Nature Publishing Group |
Place of Publication |
London |
Editor |
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Language ![sorted by Language field, descending order (down)](img/sort_desc.gif) |
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Wos |
000413401300003 |
Publication Date |
2017-10-17 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
2045-2322 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
4.259 |
Times cited |
17 |
Open Access |
OpenAccess |
Notes |
|
Approved |
Most recent IF: 4.259 |
Call Number |
UA @ lucian @ c:irua:146666 |
Serial |
4783 |
Permanent link to this record |
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|
|
Author |
Lu, A.K.A.; Houssa, M.; Luisier, M.; Pourtois, G. |
Title |
Impact of layer alignment on the behavior of MoS2-ZrS2 tunnel field-effect transistors : an ab initio study |
Type |
A1 Journal article |
Year |
2017 |
Publication |
Physical review applied |
Abbreviated Journal |
Phys Rev Appl |
Volume |
8 |
Issue |
3 |
Pages |
034017 |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
Tunnel field-effect transistors based on van der Waals heterostructures are emerging device concepts for low-power applications, auguring sub-60 mV/dec subthreshold swing values. In these devices, the channel is built from a stack of several different two-dimensional materials whose nature allows tailoring the band alignments and enables a good electrostatic control of the device. In this work, we propose a theoretical study of the variability of the performances of a MoS2-ZrS2 tunnel field-effect transistor induced by fluctuations of the relative position or the orientation of the layers. Our results indicate that although a steep subthreshold slope (20 mV/dec) is achievable, fluctuations in the relative orientation of the ZrS2 layer with respect to the MoS2 one lead to a significant variability in the tunneling current by about one decade. This arises from changes in the orbital overlap between the layers and from the modulation of the transport direction. |
Address |
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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 |
|
Language ![sorted by Language field, descending order (down)](img/sort_desc.gif) |
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Wos |
000411460400001 |
Publication Date |
2017-09-22 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
2331-7019 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
4.808 |
Times cited |
6 |
Open Access |
OpenAccess |
Notes |
|
Approved |
Most recent IF: 4.808 |
Call Number |
UA @ lucian @ c:irua:146741 |
Serial |
4785 |
Permanent link to this record |
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|
|
Author |
Torfs, E.; Vajs, J.; Bidart de Macedo, M.; Cools, F.; Vanhoutte, B.; Gorbanev, Y.; Bogaerts, A.; Verschaeve, L.; Caljon, G.; Maes, L.; Delputte, P.; Cos, P.; Komrlj, J.; Cappoen, D. |
Title |
Synthesis and in vitro investigation of halogenated 1,3-bis(4-nitrophenyl)triazenide salts as antitubercular compounds |
Type |
A1 Journal article |
Year |
2017 |
Publication |
Chemical biology and drug design |
Abbreviated Journal |
Chem Biol Drug Des |
Volume |
|
Issue |
|
Pages |
1-10 |
Keywords |
A1 Journal article; Pharmacology. Therapy; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
The diverse pharmacological properties of the diaryltriazenes have sparked the interest to investigate their potential to be repurposed as antitubercular drug candidates. In an attempt to improve the antitubercular activity of a previously constructed diaryltriazene library, eight new halogenated nitroaromatic triazenides were synthesized and underwent biological evaluation. The potency of the series was confirmed against the Mycobacterium tuberculosis lab strain H37Ra, and for the most potent derivative, we observed a minimal inhibitory concentration of 0.85 μm. The potency of the triazenide derivatives against M. tuberculosis H37Ra was found to be highly dependent on the nature of the halogenated phenyl substituent and less dependent on cationic species used for the preparation of the salts. Although the inhibitory concentration against J774A.1 macrophages was observed at 3.08 μm, the cellular toxicity was not mediated by the generation of nitroxide intermediate as confirmed by electron paramagnetic resonance spectroscopy, whereas no in vitro mutagenicity could be observed for the new halogenated nitroaromatic triazenides when a trifluoromethyl substituent was present on both the aryl moieties. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Copenhagen |
Editor |
|
Language ![sorted by Language field, descending order (down)](img/sort_desc.gif) |
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Wos |
000422952300027 |
Publication Date |
2017-08-28 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
1747-0277; 1747-0285; 1397-002x |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
2.396 |
Times cited |
5 |
Open Access |
OpenAccess |
Notes |
|
Approved |
Most recent IF: 2.396 |
Call Number |
UA @ lucian @ c:irua:147182 |
Serial |
4794 |
Permanent link to this record |
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|
|
Author |
Dabaghmanesh, S.; Neek-Amal, M.; Partoens, B.; Neyts, E.C. |
Title |
The formation of Cr2O3 nanoclusters over graphene sheet and carbon nanotubes |
Type |
A1 Journal article |
Year |
2017 |
Publication |
Chemical physics letters |
Abbreviated Journal |
Chem Phys Lett |
Volume |
687 |
Issue |
|
Pages |
188-193 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
|
Address |
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Corporate Author |
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Thesis |
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Publisher |
|
Place of Publication |
Amsterdam |
Editor |
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Language ![sorted by Language field, descending order (down)](img/sort_desc.gif) |
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Wos |
000412453700030 |
Publication Date |
2017-09-06 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0009-2614 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
1.815 |
Times cited |
2 |
Open Access |
Not_Open_Access: Available from 01.11.2019
|
Notes |
; This work was supported by SIM vzw, Technologiepark 935, BE-9052 Zwijnaarde, Belgium, within the InterPoCo project of the H-INT-S horizontal program. The computational resources and services used in this work were provided by the Vlaams Supercomputer Centrum (VSC) and the HPC infrastructure of the University of Antwerp. ; |
Approved |
Most recent IF: 1.815 |
Call Number |
UA @ lucian @ c:irua:146646 |
Serial |
4795 |
Permanent link to this record |
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Author |
Clima, S.; Belmonte, A.; Degraeve, R.; Fantini, A.; Goux, L.; Govoreanu, B.; Jurczak, M.; Ota, K.; Redolfi, A.; Kar, G.S.; Pourtois, G. |
Title |
Kinetic and thermodynamic heterogeneity : an intrinsic source of variability in Cu-based RRAM memories |
Type |
A1 Journal article |
Year |
2017 |
Publication |
Journal of computational electronics |
Abbreviated Journal |
J Comput Electron |
Volume |
16 |
Issue |
4 |
Pages |
1011-1016 |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
<script type='text/javascript'>document.write(unpmarked('The resistive random-access memory (RRAM) device concept is close to enabling the development of a new generation of non-volatile memories, provided that their reliability issues are properly understood. The design of a RRAM operating with extrinsic defects based on metallic inclusions, also called conductive bridge RAM, allows the use of a large spectrum of solid electrolytes. However, when scaled to device dimensions that meet the requirements of the latest technological nodes, the discrete nature of the atomic structure of the materials impacts the device operation. Using density functional theory simulations, we evaluated the migration kinetics of Cu conducting species in amorphous and solid electrolyte materials, and established that atomic disorder leads to a large variability in terms of defect stability and kinetic barriers. This variability has a significant impact on the filament resistance and its dynamics, as evidenced during the formation step of the resistive filament. Also, the atomic configuration of the formed filament can age/relax to another metastable atomic configuration, and lead to a modulation of the resistivity of the filament. All these observations are qualitatively explained on the basis of the computed statistical distributions of the defect stability and on the kinetic barriers encountered in RRAM materials.')); |
Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Place of publication unknown |
Editor |
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Language ![sorted by Language field, descending order (down)](img/sort_desc.gif) |
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Wos |
000417598100004 |
Publication Date |
2017-08-04 |
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 |
1569-8025 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
1.526 |
Times cited |
2 |
Open Access |
Not_Open_Access |
Notes |
|
Approved |
Most recent IF: 1.526 |
Call Number |
UA @ lucian @ c:irua:148569 |
Serial |
4883 |
Permanent link to this record |
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|
|
Author |
Mehta, A.N.; Zhang, H.; Dabral, A.; Richard, O.; Favia, P.; Bender, H.; Delabie, A.; Caymax, M.; Houssa, M.; Pourtois, G.; Vandervorst, W. |
Title |
Structural characterization of SnS crystals formed by chemical vapour deposition |
Type |
A1 Journal article |
Year |
2017 |
Publication |
Journal of microscopy
T2 – 20th International Conference on Microscopy of Semiconducting Materials, (MSM), APR 09-13, 2017, Univ Oxford, Univ Oxford, Oxford, ENGLAND |
Abbreviated Journal |
J Microsc-Oxford |
Volume |
268 |
Issue |
3 |
Pages |
276-287 |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
<script type='text/javascript'>document.write(unpmarked('The crystal and defect structure of SnS crystals grown using chemical vapour deposition for application in electronic devices are investigated. The structural analysis shows the presence of two distinct crystal morphologies, that is thin flakes with lateral sizes up to 50 m and nanometer scale thickness, and much thicker but smaller crystallites. Both show similar Raman response associated with SnS. The structural analysis with transmission electron microscopy shows that the flakes are single crystals of -SnS with [010] normal to the substrate. Parallel with the surface of the flakes, lamellae with varying thickness of a new SnS phase are observed. High-resolution transmission electron microscopy (TEM), scanning transmission electron microscopy (STEM), first-principles simulations (DFT) and nanobeam diffraction (NBD) techniques are employed to characterise this phase in detail. DFT results suggest that the phase is a strain stabilised \u0027 one grown epitaxially on the -SnS crystals. TEM analysis shows that the crystallites are also -SnS with generally the [010] direction orthogonal to the substrate. Contrary to the flakes the crystallites consist of two to four grains which are tilted up to 15 degrees relative to the substrate. The various grain boundary structures and twin relations are discussed. Under high-dose electron irradiation, the SnS structure is reduced and -Sn formed. It is shown that this damage only occurs for SnS in direct contact with SiO2. Lay description SnS is a p-type semiconductor, which has attracted significant interest for electronic devices due to its unique properties, low-toxicity and abundance of Sn in nature. Although in the past it has been most extensively studied as the absorber material in solar cells, it has recently garnered interest for application as a p-type two-dimensional semiconductor in nanoelectronic devices due to its anisotropic layered structure similar to the better known phosphorene. Tin sulphide can take the form of several phases and the electronic properties of the material depend strongly on its crystal structure. It is therefore crucial to study the crystal structure of the material in order to predict the electronic properties and gain insight into the growth mechanism. In this work, SnS crystals deposited using a chemical vapour deposition technique are investigated extensively for their crystal and defect structure using transmission electron microscopy (TEM) and related techniques. We find the presence of two distinct crystal morphologies, that is thin flakes with lateral sizes up to 50 m and nm scale thickness, and much thicker but smaller crystallites. The flakes are single crystals of -SnS and contain lamellae with varying thickness of a different phase which appear to be -SnS at first glance. High-resolution scanning transmission electron microscopy is used to characterise these lamellae where the annular bright field (ABF) mode better reveals the position of the sulphur columns. The sulphur columns in the lamellae are found to be shifted relative to the -SnS structure which indicates the formation of a new phase which is a distorted version of the phase which we tentatively refer to as \u0027-SnS. Simulations based on density functional theory (DFT) are used to model the interface and a similar shift of sulphur columns in the -SnS layer is observed which takes place as a result of strong interaction at the interface between the two phases resulting in strain transfer. Nanobeam electron diffraction (NBD) is used to map the lattice mismatch in the thickness of the flakes which reveals good in-plane matching and some expansion out-of-plane in the lamellae. Contrary to the flakes the crystallites are made solely of -SnS and consist of two to four grains which are tilted up to 15 degrees relative to the substrate. The various grain boundary structures and twin relations are discussed. At high electron doses, SnS is reduced to -Sn, however the damage occurs only for SnS in direct contact with SiO2.')); |
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
Wiley |
Place of Publication |
Hoboken |
Editor |
|
Language ![sorted by Language field, descending order (down)](img/sort_desc.gif) |
|
Wos |
000415900300009 |
Publication Date |
2017-09-28 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0022-2720 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
1.692 |
Times cited |
2 |
Open Access |
Not_Open_Access |
Notes |
|
Approved |
Most recent IF: 1.692 |
Call Number |
UA @ lucian @ c:irua:147692 |
Serial |
4898 |
Permanent link to this record |