| Records |
| Author |
Drăgan, A.-M.; Feier, B.G.; Tertis, M.; Bodoki, E.; Truta, F.; Stefan, M.-G.; Kiss, B.; Van Durme, F.; De Wael, K.; Oprean, R.; Cristea, C. |
Title  |
Forensic analysis of synthetic cathinones on nanomaterials-based platforms : chemometric-assisted voltametric and UPLC-MS/MS investigation |
Type |
A1 Journal article |
| Year |
2023 |
Publication |
Nanomaterials |
Abbreviated Journal |
|
| Volume |
13 |
Issue |
17 |
Pages |
2393-19 |
| Keywords |
A1 Journal article; Engineering sciences. Technology; Antwerp Electrochemical and Analytical Sciences Lab (A-Sense Lab) |
| Abstract |
Synthetic cathinones (SCs) are a group of new psychoactive substances often referred to as “legal highs” or “bath salts”, being characterized by a dynamic change, new compounds continuously emerging on the market. This creates a lack of fast screening tests, making SCs a constant concern for law enforcement agencies. Herein, we present a fast and simple method for the detection of four SCs (alpha-pyrrolidinovalerophenone, N-ethylhexedrone, 4-chloroethcathinone, and 3-chloromethcathinone) based on their electrochemical profiles in a decentralized manner. In this regard, the voltametric characterization of the SCs was performed by cyclic and square wave voltammetry. The elucidation of the SCs redox pathways was successfully achieved using liquid chromatography coupled to (tandem) mass spectrometry. For the rational identification of the ideal experimental conditions, chemometric data processing was employed, considering two critical qualitative and quantitative variables: the type of the electrochemical platform and the pH of the electrolyte. The analytical figures of merit were determined on standard working solutions using the optimized method, which exhibited wide linear ranges and LODs suitable for confiscated sample screening. Finally, the performance of the method was evaluated on real confiscated samples, the resulting validation parameters being similar to those obtained with another portable device (i.e., Raman spectrometer). |
| 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 |
001061205100001 |
Publication Date |
2023-08-23 |
| Series Editor |
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Series Title |
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Abbreviated Series Title |
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| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
2079-4991 |
ISBN |
|
Additional Links |
UA library record; WoS full record |
| Impact Factor |
5.3 |
Times cited |
|
Open Access |
OpenAccess |
| Notes |
|
Approved |
Most recent IF: 5.3; 2023 IF: 3.553 |
| Call Number |
UA @ admin @ c:irua:199221 |
Serial |
8869 |
| Permanent link to this record |
| |
|
| |
| Author |
Kollarahithlu, S.C.; Sathiyamoorthy, S.; Thiruvottriyur Shanmugam, S.; De Wael, K.; Das, J.; Veluswamy, P. |
| Title |
Foodborne outbreaks : sources and mode of transmission of foodborne pathogenic microorganisms |
Type |
H1 Book chapter |
| Year |
2023 |
Publication |
|
Abbreviated Journal |
|
| Volume |
|
Issue |
|
Pages |
93-104
T2 - Global food safety : microbial interve |
| Keywords |
H1 Book chapter; Antwerp Electrochemical and Analytical Sciences Lab (A-Sense Lab) |
| Abstract |
The foodborne pathogens and microorganisms have played a prevalent role in the ebb and flow of the economy worldwide. The increasing population has strained the food processing industry to produce food in large quantity, which in turn has affected the quality of food. To curb this issue, there is immense pressure to produce and maintain quality food within a short time frame. Hence, high throughput technology is used to determine and timely assess the safety and hygiene of food. Further, the revolution of the food industry has also seen an upsurge of new pathogens and microorganisms, thereby increasing the risk of exposure towards rarest diseases to a larger population. This chapter sheds light on the different types of foodborne pathogens affecting the food industry and its social impact. It further emphasizes the safety measures to be taken on the prevention of the disease from the farm to the processing industries and in turn to the household. |
| 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 |
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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 |
978-1-003-28314-0 |
Additional Links |
UA library record |
| Impact Factor |
|
Times cited |
|
Open Access |
|
| Notes |
|
Approved |
Most recent IF: NA |
| Call Number |
UA @ admin @ c:irua:200591 |
Serial |
9039 |
| Permanent link to this record |
| |
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| |
| Author |
De Tommasi, E.; Rogato, A.; Caratelli, D.; Mescia, L.; Gielis, J. |
| Title |
Following the photons route : mathematical models describing the interaction of diatoms with light |
Type |
H1 Book chapter |
| Year |
2022 |
Publication |
|
Abbreviated Journal |
|
| Volume |
|
Issue |
|
Pages |
1-53 |
| Keywords |
H1 Book chapter; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL) |
| Abstract |
The interaction of diatoms with sunlight is fundamental in order to deeply understand their role in terrestrial ecology and biogeochemistry, essentially due to their massive contribution to global primary production through photosynthesis and its e↵ect on carbon, oxygen and silicon cycles. Following the journey of light through natural waters, its propagation through the intricate frustule micro- and nano-structure and, finally, its fate inside the photosynthetic machinery of the living cell requires several mathematical and computational models in order to accurately describe all the involved phenomena taking place at di↵erent space scales and physical regimes. In this chapter, we review the main analytical models describing the underwater optical field, the essential numerical algorithms for the study of photonic properties of the diatom frustule seen as a natural metamaterial, as well as the principal models describing photon harvesting in diatom plastids and methods for complex EM propagation problems and wave propagation in dispersive materials with multiple relaxation times. These mathematical methods will be integrated in a unifying geometric perspective. |
| 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 |
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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 |
|
| ISSN |
|
ISBN |
978-1-119-74985-1 |
Additional Links |
UA library record |
| Impact Factor |
|
Times cited |
|
Open Access |
|
| Notes |
|
Approved |
Most recent IF: NA |
| Call Number |
UA @ admin @ c:irua:186731 |
Serial |
7165 |
| Permanent link to this record |
| |
|
| |
| Author |
Wittner, N.; Gergely, S.; Slezsák, J.; Broos, W.; Vlaeminck, S.E.; Cornet, I. |
| Title |
Follow-up of solid-state fungal wood pretreatment by a novel near-infrared spectroscopy-based lignin calibration model |
Type |
A1 Journal article |
| Year |
2023 |
Publication |
Journal of microbiological methods |
Abbreviated Journal |
|
| Volume |
208 |
Issue |
|
Pages |
106725-106727 |
| Keywords |
A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL); Biochemical Wastewater Valorization & Engineering (BioWaVE) |
| Abstract |
Lignin removal plays a crucial role in the efficient bioconversion of lignocellulose to fermentable sugars. As a delignification process, fungal pretreatment has gained great interest due to its environmental friendliness and low energy consumption. In our previous study, a positive linear correlation between acid-insoluble lignin degradation and the achievable enzymatic saccharification yield has been found, hereby highlighting the importance of the close follow-up of lignin degradation during the solid-state fungal pretreatment process. However, the standard quantification of lignin, which relies on the two-step acid hydrolysis of the biomass, is highly laborious and time-consuming. Vibrational spectroscopy has been proven as a fast and easy alternative; however, it has not been extensively researched on lignocellulose subjected to solid-state fungal pretreatment. Therefore, the present study examined the suitability of near-infrared spectroscopy (NIR) for the rapid and easy assessment of lignin content in poplar wood pretreated with Phanerochaete chrysosporium. Furthermore, the predictive power of the obtained calibration model and the recently published ATR-FTIR spectroscopy-based model were compared for the first time using the same fungus-treated wood data set. PLSR was used to correlate the NIR spectra to the acid-insoluble lignin contents (19.9%-27.1%) of pretreated wood. After normalization and second derivation, a PLSR model with a good coefficient of determination (RCV2 = 0.89) and a low root mean square error (RMSECV = 0.55%) were obtained despite the heterogeneous nature of the fungal solid-state fermentation. The performance of this PLSR model was comparably good to the one obtained by ATR-FTIR (RCV2 = 0.87) while it required more extensive spectral pre-processing. In conclusion, both methods will be highly useful for the high-throughput and user-friendly monitoring of lignin degradation in a solid-state fungal pretreatment-based biorefinery concept. |
| 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 |
000983287400001 |
Publication Date |
2023-04-13 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0167-7012 |
ISBN |
|
Additional Links |
UA library record; WoS full record |
| Impact Factor |
2.2 |
Times cited |
|
Open Access |
|
| Notes |
|
Approved |
Most recent IF: 2.2; 2023 IF: 1.79 |
| Call Number |
UA @ admin @ c:irua:195814 |
Serial |
9038 |
| Permanent link to this record |
| |
|
| |
| Author |
Coppens, J.; Meers, E.; Boon, N.; Buysse, J.; Vlaeminck, S.E. |
| Title |
Follow the N and P road : high-resolution nutrient flow analysis of the Flanders region as precursor for sustainable resource management |
Type |
A1 Journal article |
| Year |
2016 |
Publication |
Resources, conservation and recycling |
Abbreviated Journal |
|
| Volume |
115 |
Issue |
|
Pages |
9-21 |
| Keywords |
A1 Journal article; Sustainable Energy, Air and Water Technology (DuEL) |
| Abstract |
Resource-efficient nutrient management is key to secure food production in the context of a growing global population, rising resource scarcity and increasing pressure on the environment. To map the potential towards increasing nutrient use efficiencies and reduce environmental losses, a high-resolution insight of the nitrogen (N) and phosphorus (P) nutrient streams is pivotal. In this study, a substance flow analysis for N and P is presented for the nutrient intensive region of Flanders (6,211,065 inhabitants) in Belgium for the year 2009. A set of 160 nutrient fluxes was quantified throughout 21 economic and environmental compartments, with a particular focus on 10 waste management processes. A total nutrient load of 20 kg N cap(-1) yr(-1) (ca. 73% to the air and 28% to surface waters) and 0.53 kg P cap(-1) yr(-1) (to surface waters) is emitted to the environment; with crop and livestock production as the main contributors (49% of N and 36% of P). The food supply chain revealed a fertilizer-to-consumer efficiency of 14% for N as well as for P, with important losses embedded in waste streams such as excess manure. Advanced manure and waste processing facilities nevertheless offer the opportunity for enhanced nutrient recycling to increase the nutrient use efficiencies and reduce the dependency of inorganic fertilizers. (C) 2016 Elsevier B.V. All rights reserved. |
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
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Place of Publication |
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Editor |
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| Language |
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Wos |
000384852500002 |
Publication Date |
2016-08-30 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0921-3449 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
|
Times cited |
|
Open Access |
|
| Notes |
|
Approved |
no |
| Call Number |
UA @ admin @ c:irua:137229 |
Serial |
7977 |
| Permanent link to this record |
| |
|
| |
| Author |
Van Grieken, R.E.; Adams, F.C. |
| Title |
Folding of aerosol loaded filters during X-ray fluorescence analysis |
Type |
A1 Journal article |
| Year |
1976 |
Publication |
X-ray spectrometry |
Abbreviated Journal |
|
| Volume |
5 |
Issue |
2 |
Pages |
61-67 |
| Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
| Abstract |
Folding aerosol loaded filters in two with the loaded side inwards during the X-ray analysis not only reduces possible filter heterogeneity effects and improves sample protection, but also increases the sensitivity and renders filter paper absorption corrections simple and more accurate in many instances. It is shown that folding an aerosol loaded Whatman filter paper during Kα X-rays counting leads to an increased sensitivity for all elements up from calcium, scandium or titanium (depending on the sensitivity definition and on the aerosol load) and for all elements up from phosphorus, sulphur or chlorine in the case of the Nuclepore filter. Although the absorption by the filter, into which the aerosol penetrates to some extent, is always more important in the sandwich than in the usual geometry, the dependence of the absorption correction on the usually unknown average deposition depth is less pronounced. Assuming all the aerosol material to be collected at the very surface of the filter and hence being present in the centre of the sandwich to be analysed, leads to an extremely simple filter paper absorption correction which is less prone to uncertainties than more sophisticated corrections in the usual geometry requiring additional measurements. This is the case for all elements up from potassium on Whatman filters and up from phosphorus on Nuclepore filters. |
| 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 |
A1976BM95300002 |
Publication Date |
2005-05-28 |
| 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 |
0049-8246 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
|
Times cited |
|
Open Access |
|
| Notes |
|
Approved |
no |
| Call Number |
UA @ admin @ c:irua:116480 |
Serial |
7976 |
| Permanent link to this record |
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|
| |
| Author |
Van Grieken, R.; Injuk, J.; Otten, P.; Rojas, C.; van Malderen, H.; Laane, R. |
| Title |
Fluxes and sources of heavy metal inputs into the Southern Bight of the North Sea |
Type |
H3 Book chapter |
| Year |
1992 |
Publication |
|
Abbreviated Journal |
|
| Volume |
|
Issue |
|
Pages |
184-193
T2 - Industrial air pollution: assessment |
| Keywords |
H3 Book chapter; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
| 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 |
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Editor |
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| Language |
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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 |
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ISBN |
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Additional Links |
UA library record |
| Impact Factor |
|
Times cited |
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Open Access |
|
| Notes |
|
Approved |
no |
| Call Number |
UA @ admin @ c:irua:2859 |
Serial |
7975 |
| Permanent link to this record |
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| |
| Author |
Vekemans, B.; Vincze, L.; Vittiglio, G.; Janssens, K.; Adams, F. |
| Title |
Fluorescent tomography of phantom samples at the beamline L |
Type |
A3 Journal article |
| Year |
1999 |
Publication |
HASYLAB Jahresbericht |
Abbreviated Journal |
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| Volume |
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Issue |
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Pages |
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| Keywords |
A3 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
| Abstract |
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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 |
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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 |
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Additional Links |
UA library record |
| Impact Factor |
|
Times cited |
|
Open Access |
|
| Notes |
|
Approved |
Most recent IF: NA |
| Call Number |
UA @ admin @ c:irua:28218 |
Serial |
5625 |
| Permanent link to this record |
| |
|
| |
| Author |
Vincze, L.; Vekemans, B.; Janssens, K.; Adams, F.; Haller, M. |
| Title |
Fluorescent tomography of metals in fly-ash particles at beamline L |
Type |
A3 Journal article |
| Year |
1998 |
Publication |
HASYLAB Jahresbericht 1997 |
Abbreviated Journal |
|
| Volume |
1 |
Issue |
|
Pages |
959-960 |
| Keywords |
A3 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
| Abstract |
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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 |
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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 |
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ISBN |
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Additional Links |
UA library record |
| Impact Factor |
|
Times cited |
|
Open Access |
|
| Notes |
|
Approved |
Most recent IF: NA |
| Call Number |
UA @ admin @ c:irua:22761 |
Serial |
5624 |
| Permanent link to this record |
| |
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| |
| Author |
Xiaoyan, S.; Zhang, Y.-R.; Wang, Y.-N.; He, J.-X. |
| Title |
Fluid simulation of the superimposed dual-frequency source effect in inductively coupled discharges |
Type |
A1 Journal article |
| Year |
2021 |
Publication |
Physics Of Plasmas |
Abbreviated Journal |
Phys Plasmas |
| Volume |
28 |
Issue |
11 |
Pages |
113504-113510 |
| Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
| Abstract |
Superimposition of dual frequencies (DFs) is one of the methods used for controlling plasma distribution in an inductively coupled plasma (ICP) source. The effects of a superimposed DF on the argon plasma characteristics have been investigated using a two-dimensional self-consistent fluid model. When both currents are fixed at 6A, the plasma density drops with decrease in one of the source frequencies due to less efficient heating and the plasma uniformity improves significantly. Moreover, for ICP operated with superimposed DFs (i.e., 4.52MHz/13.56MHz and 2.26MHz/13.56MHz), the current source exhibits the same period as the low frequency (LF) component, and the plasma density is higher than that obtained at a single frequency (i.e., 4.52 and 2.26MHz) with the same total current of 12A. However, at superimposed current frequencies of 6.78MHz/13.56MHz, the plasma density is lower than that obtained at a single frequency of 6.78MHz due to the weaker negative azimuthal electric field between two positive maxima during one period of 6.78MHz. When the superimposed DF ICP operates at 2.26 and 13.56MHz, the rapid oscillations of the induced electric field become weaker during one period of 2.26MHz as the current ratio of 2.26MHz/13.56MHz rises from 24A/7 A to 30A/1 A, and the plasma density drops with the current ratio due to weakened electron heating. The uniformity of plasma increases due to sufficient diffusion under the low-density condition. |
| 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 |
000760326100004 |
Publication Date |
2021-11-19 |
| 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 |
1070-664x |
ISBN |
|
Additional Links |
UA library record; WoS full record |
| Impact Factor |
2.115 |
Times cited |
|
Open Access |
Not_Open_Access |
| Notes |
|
Approved |
Most recent IF: 2.115 |
| Call Number |
UA @ admin @ c:irua:187245 |
Serial |
7974 |
| Permanent link to this record |
| |
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| |
| Author |
De Bie, C. |
| Title |
Fluid modeling of the plasma-assisted conversion of greenhouse gases to value-added chemicals in a dielectric barrier discharge |
Type |
Doctoral thesis |
| Year |
2016 |
Publication |
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Abbreviated Journal |
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| Volume |
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Issue |
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Pages |
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| Keywords |
Doctoral thesis; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
| Abstract |
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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 |
Antwerpen |
Editor |
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| Language |
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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 |
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ISBN |
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Additional Links |
UA library record |
| Impact Factor |
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Times cited |
|
Open Access |
|
| Notes |
|
Approved |
Most recent IF: NA |
| Call Number |
UA @ lucian @ c:irua:138591 |
Serial |
4466 |
| Permanent link to this record |
| |
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| |
| Author |
Shafiei, M.; Fazileh, F.; Peeters, F.M.; Milošević, M.V. |
| Title |
Floquet engineering of axion and high-Chern number phases in a topological insulator under illumination |
Type |
A1 Journal article |
| Year |
2024 |
Publication |
SciPost Physics Core |
Abbreviated Journal |
|
| Volume |
7 |
Issue |
7 |
Pages |
024-16 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
Quantum anomalous Hall, high-Chern number, and axion phases in topological insulators are characterized by its Chern invariant C (respectively, C = 1, integer C > 1, and C = 0 with half-quantized Hall conductance of opposite signs on top and bottom surfaces). They are of recent interest because of novel fundamental physics and prospective applications, but identifying and controlling these phases has been challenging in practice. Here we show that these states can be created and switched between in thin films of Bi2Se3 by Floquet engineering, using irradiation by circularly polarized light. We present the calculated phase diagrams of encountered topological phases in Bi2Se3, as a function of wavelength and amplitude of light, as well as sample thickness, after properly taking into account the penetration depth of light and the variation of the gap in the surface states. These findings open pathways towards energy-efficient optoelectronics, advanced sensing, quantum information processing and metrology. |
| 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 |
001217885300001 |
Publication Date |
2024-05-01 |
| Series Editor |
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Series Title |
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Abbreviated Series Title |
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| Series Volume |
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Series Issue |
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Edition |
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| ISSN |
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ISBN |
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Additional Links |
UA library record; WoS full record |
| Impact Factor |
|
Times cited |
|
Open Access |
|
| Notes |
|
Approved |
Most recent IF: NA |
| Call Number |
UA @ admin @ c:irua:205972 |
Serial |
9151 |
| Permanent link to this record |
| |
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| |
| Author |
Gomes, N.O.; Mendonça, C.D.; Machado, S.A.S.; Oliveira, O.N., Jr.; Raymundo-Pereira, P.A. |
| Title |
Flexible and integrated dual carbon sensor for multiplexed detection of nonylphenol and paroxetine in tap water samples |
Type |
A1 Journal article |
| Year |
2021 |
Publication |
Microchimica Acta |
Abbreviated Journal |
Microchim Acta |
| Volume |
188 |
Issue |
10 |
Pages |
359 |
| Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Antwerp Electrochemical and Analytical Sciences Lab (A-Sense Lab) |
| Abstract |
Multiplex detection of emerging pollutants is essential to improve quality control of water treatment plants, which requires portable systems capable of real-time monitoring. In this paper we describe a flexible, dual electrochemical sensing device that detects nonylphenol and paroxetine in tap water samples. The platform contains two voltammetric sensors, with different working electrodes that were either pretreated or functionalized. Each working electrode was judiciously tailored to cover the concentration range of interest for nonylphenol and paroxetine, and square wave voltammetry was used for detection. An electrochemical pretreatment with sulfuric acid on the printed electrode enabled a selective detection of nonylphenol in 1.0-10 x 10(-6) mol L-1 range with a limit of detection of 8.0 x 10(-7) mol L-1. Paroxetine was detected in the same range with a limit of detection of 6.7 x 10(-7) mol L-1 using the printed electrode coated with a layer of carbon spherical shells. Simultaneous detection of the two analytes was achieved in tap water samples within 1 min, with no fouling and no interference effects. The long-term monitoring capability of the dual sensor was demonstrated in phosphate buffer for 45 days. This performance is statistically equivalent to that of high-performance liquid chromatography (HPLC) for water analysis. The dual-sensor platform is generic and may be extended to other water pollutants and clinical biomarkers in real-time monitoring of the environment and health conditions. |
| 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 |
000702722700001 |
Publication Date |
2021-10-01 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0026-3672; 1436-5073 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
4.58 |
Times cited |
|
Open Access |
Not_Open_Access |
| Notes |
|
Approved |
Most recent IF: 4.58 |
| Call Number |
UA @ admin @ c:irua:182649 |
Serial |
7973 |
| Permanent link to this record |
| |
|
| |
| Author |
Borkowski, R.; Straub, M.; Ou, Y.; Lefevre, Y.; Jelić, Ž.L.; Lanneer, W.; Kaneda, N.; Mahadevan, A.; Hueckstaedt, V.; van Veen, D.; Houtsma, V.; Coomans, W.; Bonk, R.; Maes, J. |
| Title |
FLCS-PON : a 100 Gbit/s flexible passive optical network: concepts and field trial |
Type |
A1 Journal article |
| Year |
2021 |
Publication |
Journal Of Lightwave Technology |
Abbreviated Journal |
J Lightwave Technol |
| Volume |
39 |
Issue |
16 |
Pages |
5314-5324 |
| Keywords |
A1 Journal article; Mass communications; Condensed Matter Theory (CMT) |
| Abstract |
We demonstrate concepts and results of a field trial for a flexible-rate passive optical network (FLCS-PON), which delivers bitrates up to 100 Gbit/s and allows for adaptations in the transmission method to match the users' channel conditions and optimize throughput. FLCS-PON builds on top of the hardware ecosystem that will be developed for ITU-T 50 Gbit/s PON and employs three new ingredients: optical network unit (ONU) grouping, flexible modulation format, and flexible forward error correction (FEC) code rate. Together, these techniques take advantage of the optical distribution network (ODN) statistics to realize a system capable of more than twofold throughput increase compared to the upcoming 50 Gbit/s PON, but still able to support a full array of deployed fiber edge cases, which are problematic for legacy PONs. In this paper we explain the concepts behind enabling techniques of FLCS-PON. We then report on a field trial over a deployed fiber infrastructure, using a system consisting of one FLCS-PON OLT and two ONUs. We report both pre- and post-forward-error-correction (post-FEC) performance of our system, demonstrating achievable net bitrate over an operator's fiber infrastructure. We realize a downlink transmission at double the speed of ITU-T 50 Gbit/s PON for ONUs exhibiting lower optical path loss (OPL), while simultaneously continue to support ONUs at high OPLs. We additionally realize a record-high 31.5 dB loss budget for 100 Gbit/s transmission using a direct-detection ONU with an optical preamplifier. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000692209800017 |
Publication Date |
2021-08-06 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0733-8724 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
3.671 |
Times cited |
|
Open Access |
Not_Open_Access |
| Notes |
|
Approved |
Most recent IF: 3.671 |
| Call Number |
UA @ admin @ c:irua:181586 |
Serial |
6995 |
| Permanent link to this record |
| |
|
| |
| Author |
Dehhaghi, S.; Choobchian, S.; Ghobadian, B.; Farhadian, H.; Viira, A.-H.; Stefanie, H.I.; Van Passel, S.; Azadi, H. |
| Title |
Five-year development plans of renewable energy policies in Iran : a content analysis |
Type |
A1 Journal article |
| Year |
2022 |
Publication |
Sustainability |
Abbreviated Journal |
Sustainability-Basel |
| Volume |
14 |
Issue |
3 |
Pages |
1501 |
| Keywords |
A1 Journal article; Engineering sciences. Technology; Engineering Management (ENM) |
| Abstract |
Renewable energy (RE) policies can play an effective role in the development of renewable resources. The main goal of this paper was to conduct a content analysis on RE development policies in Iran's five-year National Development Plan (NDP) by investigating upstream national documents. To achieve the goal, 29 upstream documents related to RE were identified and analyzed through a systematic literature review. Then, a qualitative content analysis was applied to analyze the documents. The results showed that Iran's current RE policies need to be reviewed, reformed, and strengthened. For example, lack of sufficient attention to renewable heat and fuel was one of the deficiencies of RE policies in Iran's five-year NDP. The decentralization of policymaking in the unified organization was also one of the weaknesses in the policymaking process of the RE. Iran can develop sustainable and clean RE policies by using sources such as solar, wind, geothermal, hydropower, wave, and tidal power. The paper concludes that, although RE policies have the potential for development in Iran due to environmental, social, and economic advantages, they could face some infrastructural, managerial, socio-cultural, and economic challenges. Accordingly, effective and innovative policymaking is required to meet such challenges. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000754912800001 |
Publication Date |
2022-01-28 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
2071-1050 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
3.9 |
Times cited |
|
Open Access |
OpenAccess |
| Notes |
|
Approved |
Most recent IF: 3.9 |
| Call Number |
UA @ admin @ c:irua:186501 |
Serial |
7358 |
| Permanent link to this record |
| |
|
| |
| Author |
Hassani, H. |
| Title |
First-principles study of polarons in WO₃ |
Type |
Doctoral thesis |
| Year |
2023 |
Publication |
|
Abbreviated Journal |
|
| Volume |
|
Issue |
|
Pages |
181 p. |
| Keywords |
Doctoral thesis; Condensed Matter Theory (CMT) |
| Abstract |
Polarons are quasiparticles emerging in materials from the interaction of extra charge carriers with the surrounding atomic lattice. They appear in a wide va- riety of compounds and can have a profound impact on their properties, making the concept of a polaron a central and ubiquitous topic in material science. Al- though the concept is known for about 75 years, the origin of polarons is not yet fully elucidated. This thesis focuses on WO 3 as a well-known prototypical system for studying polarons, which inherent polaronic nature is linked to its remark- able electrical and chromic properties. The primary objective of this research is to provide a comprehensive atomistic description and understanding of polaron formation in WO 3 using first-principles density functional theory (DFT) calcula- tions. Additionally, the investigation explores the interactions between polarons and the possibility of bipolaron formation. Following a systematic strategy, we first extensively analyze the dielectric and lattice dynamical properties of WO 3 in both the room-temperature P 2 1 /n and ground-state P 2 1 /c phases. Our specific focus is on characterizing the zone-center phonons, which serve as the founda- tion for identifying the phonon modes involved in the polaron formation and charge localization process. Subsequently, we examine the impact of structural distortions on the electronic structure of WO 3 to elucidate the interplay between structural distortions and electronic properties, thereby laying the groundwork for understanding electron-phonon couplings. By incorporating these critical fac- tors, we address our primary research goals. The most common explanation for the polaron formation is associated with the electrostatic screening of the extra charge by the polarizable lattice. Here, we show that, even in ionic crystals, this is not necessarily the case. We demonstrate that polarons in this compound arise primarily from non-polar atomic distortions. We then unveil that this unexpected behavior originates from the undoing of distortive atomic motions, which lowers the bandgap. As such, we coin the name of anti-distortive polaron and validate its appearance through a simple quantum-dot model, in which charge localization is the result of balancing structural, electronic, and confinement energy costs. Then, we also study the polaron-polaron interaction and present the formation of the antiferromagnetic W 4+ bipolaronic state with relatively large formation energy. Our analysis of the W 4+ bipolaronic distortions on the global structure reveals the same behavior as in experiments where the highly distorted monoclinic phase transforms into a tetragonal phase as a function of doping. Additionally, leveraging our previous findings on asymmetric polaronic distortion and examin- ing different merging orientations, we stabilize the antiferromagnetic W 5+ -W 5+ bipolaronic state with an energy lower than the W 4+ state. This thesis clari- fies the formation of unusual medium-size 2D polarons and bipolarons in WO3,which might be relevant to the whole family of ABO 3 perovskites, to which WO 3 is closely related. The simplicity of the concept provides also obvious guidelines for tracking similar behavior in other families of compounds. |
| Address |
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| Corporate Author |
|
Thesis |
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| Publisher |
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Place of Publication |
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Editor |
|
| Language |
|
Wos |
|
Publication Date |
|
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| 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 @ admin @ c:irua:198169 |
Serial |
8868 |
| Permanent link to this record |
| |
|
| |
| Author |
Govaerts, K. |
| Title |
First-principles study of homologous series of layered Bi-Sb-Te-Se and Sn-O structures |
Type |
Doctoral thesis |
| Year |
2015 |
Publication |
|
Abbreviated Journal |
|
| Volume |
|
Issue |
|
Pages |
|
| Keywords |
Doctoral thesis; Electron microscopy for materials research (EMAT) |
| Abstract |
|
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
Antwerpen |
Editor |
|
| Language |
|
Wos |
|
Publication Date |
0000-00-00 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| 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:126206 |
Serial |
1218 |
| Permanent link to this record |
| |
|
| |
| Author |
Amini, M. |
| Title |
First-principles study of defects in transparent conducting oxide materials |
Type |
Doctoral thesis |
| Year |
2014 |
Publication |
|
Abbreviated Journal |
|
| Volume |
|
Issue |
|
Pages |
|
| Keywords |
Doctoral thesis; Condensed Matter Theory (CMT) |
| Abstract |
|
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
Antwerpen |
Editor |
|
| Language |
|
Wos |
|
Publication Date |
0000-00-00 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| 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:113390 |
Serial |
1216 |
| Permanent link to this record |
| |
|
| |
| Author |
Aierken, Y. |
| Title |
First-principles studies of novel two-dimensional materials and their physical properties |
Type |
Doctoral thesis |
| Year |
2017 |
Publication |
|
Abbreviated Journal |
|
| Volume |
|
Issue |
|
Pages |
|
| Keywords |
Doctoral thesis; Condensed Matter Theory (CMT) |
| Abstract |
|
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
Antwerpen |
Editor |
|
| Language |
|
Wos |
|
Publication Date |
|
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| 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:147503 |
Serial |
4874 |
| Permanent link to this record |
| |
|
| |
| Author |
Li, L. |
| Title |
First-principles studies of novel two-dimensional dirac materials |
Type |
Doctoral thesis |
| Year |
2019 |
Publication |
|
Abbreviated Journal |
|
| Volume |
|
Issue |
|
Pages |
152 p. |
| Keywords |
Doctoral thesis; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
| Abstract |
|
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
|
Editor |
|
| Language |
|
Wos |
|
Publication Date |
|
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| 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 @ admin @ c:irua:160527 |
Serial |
5214 |
| Permanent link to this record |
| |
|
| |
| Author |
Clima, S.; McMitchell, S.R.C.; Florent, K.; Nyns, L.; Popovici, M.; Ronchi, N.; Di Piazza, L.; Van Houdt, J.; Pourtois, G. |
| Title |
First-principles perspective on poling mechanisms and ferroelectric/antiferroelectric behavior of Hf1-xZrxO2 for FEFET applications |
Type |
P1 Proceeding |
| Year |
2018 |
Publication |
2018 Ieee International Electron Devices Meeting (iedm) |
Abbreviated Journal |
|
| Volume |
|
Issue |
|
Pages |
|
| Keywords |
P1 Proceeding; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
| Abstract |
We investigate at the atomic level the most probable phase transformations under strain, that are responsible for the ferroelectric/ antiferroelectric behavior in Hf1-xZrxO2 materials. Four different crystalline phase transformations exhibit a polar/non-polar transition: monoclinic-to-orthorhombic requires a gliding strain tensor, orthorhombic-to-orthorhombic transformation does not need strain to polarize the material, whereas tetragonal-to-cubic cell compression and tetragonal-to-orthorhombic cell elongation destabilizes the non-polar tetragonal phase, facilitating the transition towards a polar atomic configuration, therefore changing the polarization-electric field loop from antiferroelectric to ferroelectric. Oxygen vacancies can reduce drastically the polarization reversal barriers. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000459882300073 |
Publication Date |
|
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
978-1-72811-987-8; 978-1-72811-987-8 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
|
Times cited |
|
Open Access |
|
| Notes |
|
Approved |
no |
| Call Number |
UA @ admin @ c:irua:158693 |
Serial |
7972 |
| Permanent link to this record |
| |
|
| |
| Author |
Yayak, Y.O.; Sozen, Y.; Tan, F.; Gungen, D.; Gao, Q.; Kang, J.; Yagmurcukardes, M.; Sahin, H. |
| Title |
First-principles investigation of structural, Raman and electronic characteristics of single layer Ge3N4 |
Type |
A1 Journal article |
| Year |
2022 |
Publication |
Applied surface science |
Abbreviated Journal |
Appl Surf Sci |
| Volume |
572 |
Issue |
|
Pages |
151361 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
By means of density functional theory-based first-principle calculations, the structural, vibrational and electronic properties of single-layer Ge3N4 are investigated. Structural optimizations and phonon band dispersions reveal that single-layer ultrathin form of Ge3N4 possesses a dynamically stable buckled structure with large hexagonal holes. Predicted Raman spectrum of single-layer Ge3N4 indicates that the buckled holey structure of the material exhibits distinctive vibrational features. Electronic band dispersion calculations indicate the indirect band gap semiconducting nature of single-layer Ge3N4. It is also proposed that single-layer Ge3N4 forms type-II vertical heterostructures with various planar and puckered 2D materials except for single-layer GeSe which gives rise to a type-I band alignment. Moreover, the electronic properties of single-layer Ge3N4 are investigated under applied external in-plane strain. It is shown that while the indirect gap behavior of Ge3N4 is unchanged by the applied strain, the energy band gap increases (decreases) with tensile (compressive) strain. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000723664000006 |
Publication Date |
2021-10-01 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0169-4332 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
6.7 |
Times cited |
|
Open Access |
Not_Open_Access |
| Notes |
|
Approved |
Most recent IF: 6.7 |
| Call Number |
UA @ admin @ c:irua:184752 |
Serial |
6993 |
| Permanent link to this record |
| |
|
| |
| Author |
Akande, S.O.; Samanta, B.; Sevik, C.; Cakir, D. |
| Title |
First-principles investigation of mechanical and thermal properties of M Al B (M = Mo, W), Cr₂ AlB₂, and Ti₂ In B₂ |
Type |
A1 Journal article |
| Year |
2023 |
Publication |
Physical review applied |
Abbreviated Journal |
|
| Volume |
20 |
Issue |
4 |
Pages |
044064-17 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
The atomically laminated layered ternary transition-metal borides (the MAB phases) have demonstrated outstanding properties and have been applied in various fields. Understanding their thermal and mechanical properties is critical to determining their applicability in various fields such as high-temperature applications. To achieve this, we conducted first-principles calculations based on density-functional theory and the quasiharmonic approximation to determine the thermal expansion coefficients, Gruneisen parameters, bulk moduli, hardness, thermal conductivity, electron-phonon coupling parameters, and the structural and vibrational properties of MoAlB, WAlB, Cr2AlB2, and Ti2InB2. We found varying degrees of anisotropy in the thermal expansion and mechanical properties in spite of similarities in their crystal structures. MoAlB has a mild degree of anisotropy in its thermal expansion coefficient (TEC), while Cr2AlB2 and WAlB display the highest level of TEC anisotropy. We assessed various empirical models to calculate hardness and thermal conductivity, and correlated the calculated values with the material properties such as elastic moduli, Gruneisen parameter, Debye temperature, and type of bonding. Owing to their higher Gruneisen parameters, implying a greater degree of anharmonicity in lattice vibrations and lower phonon group velocities, MoAlB and WAlB have significantly lower lattice thermal conductivity values than those of Cr2AlB2 and Ti2InB2. The hardness and lattice thermal conductivity of MAB phases can be predicted with high accuracy if one utilizes an appropriate model. |
| Address |
|
| Corporate Author |
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Thesis |
|
| Publisher |
|
Place of Publication |
|
Editor |
|
| Language |
|
Wos |
001106456600003 |
Publication Date |
2023-10-25 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
2331-7019 |
ISBN |
|
Additional Links |
UA library record; WoS full record |
| Impact Factor |
4.6 |
Times cited |
|
Open Access |
|
| Notes |
|
Approved |
Most recent IF: 4.6; 2023 IF: 4.808 |
| Call Number |
UA @ admin @ c:irua:202078 |
Serial |
9037 |
| Permanent link to this record |
| |
|
| |
| Author |
Bafekry, A.; Yagmurcukardes, M.; Akgenc, B.; Ghergherehchi, M.; Mortazavi, B. |
| Title |
First-principles investigation of electronic, mechanical and thermoelectric properties of graphene-like XBi (X = Si, Ge, Sn) monolayers |
Type |
A1 Journal article |
| Year |
2021 |
Publication |
Physical Chemistry Chemical Physics |
Abbreviated Journal |
Phys Chem Chem Phys |
| Volume |
23 |
Issue |
21 |
Pages |
12471-12478 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
Research progress on single layer group III monochalcogenides has been increasing rapidly owing to their interesting physics. Herein, we investigate the dynamically stable single layer forms of XBi (X = Ge, Si or Sn) using density functional theory calculations. Phonon band dispersion calculations and ab initio molecular dynamics simulations reveal the dynamical and thermal stability of the considered monolayers. Raman spectra calculations indicate the existence of 5 Raman active phonon modes, 3 of which are prominent and can be observed in possible Raman measurements. The electronic band structures of the XBi single layers were investigated with and without the effects of spin-orbit coupling (SOC). Our results show that XBi single layers show semiconducting properties with narrow band gap values without SOC. However, only single layer SiBi is an indirect band gap semiconductor, while GeBi and SnBi exhibit metallic behaviors when adding spin-orbit coupling effects. In addition, the calculated linear elastic parameters indicate the soft nature of the predicted monolayers. Moreover, our predictions for the thermoelectric properties of single layer XBi reveal that SiBi is a good thermoelectric material with increasing temperature. Overall, it is proposed that single layer XBi structures can be alternative, stable 2D single layers with varying electronic and thermoelectric properties. |
| Address |
|
| Corporate Author |
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Thesis |
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| Publisher |
|
Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000653851100001 |
Publication Date |
2021-04-08 |
| 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 |
|
Open Access |
OpenAccess |
| Notes |
|
Approved |
Most recent IF: 4.123 |
| Call Number |
UA @ admin @ c:irua:179007 |
Serial |
6992 |
| Permanent link to this record |
| |
|
| |
| Author |
Dixit, H. |
| Title |
First-principles electronic structure calculations of transparent conducting oxide materials |
Type |
Doctoral thesis |
| Year |
2012 |
Publication |
|
Abbreviated Journal |
|
| Volume |
|
Issue |
|
Pages |
|
| Keywords |
Doctoral thesis; Condensed Matter Theory (CMT) |
| Abstract |
|
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
Antwerpen |
Editor |
|
| Language |
|
Wos |
|
Publication Date |
0000-00-00 |
| 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:99490 |
Serial |
1209 |
| Permanent link to this record |
| |
|
| |
| Author |
Kocabas, T.; Cakir, D.; Sevik, C. |
| Title |
First-principles discovery of stable two-dimensional materials with high-level piezoelectric response |
Type |
A1 Journal article |
| Year |
2021 |
Publication |
Journal Of Physics-Condensed Matter |
Abbreviated Journal |
J Phys-Condens Mat |
| Volume |
33 |
Issue |
11 |
Pages |
115705 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
The rational design of two-dimensional (2D) piezoelectric materials has recently garnered great interest due to their increasing use in technological applications, including sensor technology, actuating devices, energy harvesting, and medical applications. Several materials possessing high piezoelectric response have been reported so far, but a high-throughput first-principles approach to estimate the piezoelectric potential of layered materials has not been performed yet. In this study, we systematically investigated the piezoelectric (e(11), d(11)) and elastic (C-11 and C-12) properties of 128 thermodynamically stable 2D semiconductor materials by employing first-principle methods. Our high-throughput approach demonstrates that the materials containing Group-V elements produce significantly high piezoelectric strain constants, d(11) > 40 pm V-1, and 49 of the materials considered have the e(11) coefficient higher than MoS2 insomuch as BrSSb has one of the largest d(11) with a value of 373.0 pm V-1. Moreover, we established a simple empirical model in order to estimate the d(11) coefficients by utilizing the relative ionic motion in the unit cell and the polarizability of the individual elements in the compounds. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000605852800001 |
Publication Date |
2020-12-15 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| 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 |
|
Open Access |
Not_Open_Access |
| Notes |
|
Approved |
Most recent IF: 2.649 |
| Call Number |
UA @ admin @ c:irua:193761 |
Serial |
7971 |
| Permanent link to this record |
| |
|
| |
| Author |
Sivek, J. |
| Title |
First-principles characterization and functionalization of graphene-like materials |
Type |
Doctoral thesis |
| Year |
2015 |
Publication |
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Abbreviated Journal |
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Issue |
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Pages |
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| Keywords |
Doctoral thesis; Condensed Matter Theory (CMT) |
| Abstract |
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Thesis |
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| Publisher |
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Place of Publication |
Antwerpen |
Editor |
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| Language |
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Wos |
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Publication Date |
0000-00-00 |
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Series Title |
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Abbreviated Series Title |
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Series Issue |
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Edition |
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| ISSN |
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ISBN |
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Additional Links |
UA library record |
| Impact Factor |
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Times cited |
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Open Access |
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| Notes |
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Approved |
Most recent IF: NA |
| Call Number |
UA @ lucian @ c:irua:125632 |
Serial |
1204 |
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| Author |
Dobrota, A.S.; Vlahovic, J.; V. Skorodumova, N.; Pasti, I.A. |
| Title |
First-principles analysis of aluminium interaction with nitrogen-doped graphene nanoribbons – from adatom bonding to various |
Type |
A1 Journal article |
| Year |
2022 |
Publication |
Materials Today Communications |
Abbreviated Journal |
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| Volume |
31 |
Issue |
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Pages |
103388-10 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
Enhancing aluminium interaction with graphene-based materials is of crucial importance for the development of Al-storage materials and novel functional materials via atomically precise doping. Here, DFT calculations are employed to investigate Al interactions with non-doped and N-doped graphene nanoribbons (GNRs) and address the impact of the edge sites and N-containing defects on the material's reactivity towards Al. The presence of edges does not influence the energetics of Al adsorption significantly (compared to pristine graphene sheet). On the other hand, N-doping of graphene nanoribbons is found to affect the adsorption energy of Al to an extent that strongly depends on the type of N-containing defect. The introduction of edge-NO group and doping with in -plane pyridinic N result in Al adsorption nearly twice as strong as on pristine graphene. Moreover, double n-type doping via N and Al significantly alters the electronic structure of Al,N-containing GNRs. Our results suggest that selectively doped GNRs with pyridinic N can have enhanced Al-storage capacity and could be potentially used for selective Al electrosorption and removal. On the other hand, Al,N-containing GNRs with pyridinic N could also be used in resistive sensors for mechanical deformation. Namely, strain along the longitudinal axis of these dual doped GNRs does not affect the binding of Al but tunes the bandgap and causes more than 700-fold change in the conductivity. Thus, careful defect engineering and selective doping of GNRs with N (and Al) could lead to novel multifunctional materials with exceptional properties. [GRAPHICS] |
| Address |
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Thesis |
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Place of Publication |
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Wos |
000820987400002 |
Publication Date |
2022-03-15 |
| 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 |
2352-4928 |
ISBN |
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Additional Links |
UA library record; WoS full record |
| Impact Factor |
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Times cited |
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Open Access |
Not_Open_Access |
| Notes |
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Approved |
Most recent IF: NA |
| Call Number |
UA @ admin @ c:irua:189563 |
Serial |
7163 |
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| Author |
Jafarzadeh, A. |
| Title |
First-principle studies of plasma-catalyst interactions for greenhouse gas conversion |
Type |
Doctoral thesis |
| Year |
2020 |
Publication |
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Abbreviated Journal |
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| Volume |
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Issue |
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Pages |
163 p. |
| Keywords |
Doctoral thesis; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
| Abstract |
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Thesis |
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Place of Publication |
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Wos |
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Publication Date |
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Series Title |
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Abbreviated Series Title |
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Series Issue |
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Edition |
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ISBN |
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Additional Links |
UA library record |
| Impact Factor |
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Times cited |
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Open Access |
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| Notes |
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Approved |
Most recent IF: NA |
| Call Number |
UA @ admin @ c:irua:174073 |
Serial |
6765 |
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| Author |
Demirkol, Ö.; Sevik, C.; Demiroğlu, I. |
| Title |
First principles assessment of the phase stability and transition mechanisms of designated crystal structures of pristine and Janus transition metal dichalcogenides |
Type |
A1 Journal article |
| Year |
2022 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal |
Phys Chem Chem Phys |
| Volume |
24 |
Issue |
12 |
Pages |
7430-7441 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
Two-dimensional Transition Metal Dichalcogenides (TMDs) possessing extraordinary physical properties at reduced dimensionality have attracted interest due to their promise in electronic and optical device applications. However, TMD monolayers can show a broad range of different properties depending on their crystal phase; for example, H phases are usually semiconductors, while the T phases are metallic. Thus, controlling phase transitions has become critical for device applications. In this study, the energetically low-lying crystal structures of pristine and Janus TMDs are investigated by using ab initio Nudged Elastic Band and molecular dynamics simulations to provide a general explanation for their phase stability and transition properties. Across all materials investigated, the T phase is found to be the least stable and the H phase is the most stable except for WTe2, while the T' and T '' phases change places according to the TMD material. The transition energy barriers are found to be large enough to hint that even the higher energy phases are unlikely to undergo a phase transition to a more stable phase if they can be achieved except for the least stable T phase, which has zero barrier towards the T ' phase. Indeed, in molecular dynamics simulations the thermodynamically least stable T phase transformed into the T ' phase spontaneously while in general no other phase transition was observed up to 2100 K for the other three phases. Thus, the examined T ', T '' and H phases were shown to be mostly stable and do not readily transform into another phase. Furthermore, so-called mixed phase calculations considered in our study explain the experimentally observed lateral hybrid structures and point out that the coexistence of different phases is strongly stable against phase transitions. Indeed, stable complex structures such as metal-semiconductor-metal architectures, which have immense potential to be used in future device applications, are also possible based on our investigation. |
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Thesis |
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Place of Publication |
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Editor |
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Wos |
000766791000001 |
Publication Date |
2022-02-23 |
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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 |
1463-9076; 1463-9084 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
3.3 |
Times cited |
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Open Access |
OpenAccess |
| Notes |
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Approved |
Most recent IF: 3.3 |
| Call Number |
UA @ admin @ c:irua:187184 |
Serial |
7164 |
| Permanent link to this record |
