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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.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000766791000001	Publication Date	2022-02-23
	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	3.3	Times cited		Open Access	OpenAccess
	Notes				Approved	Most recent IF: 3.3
	Call Number	UA @ admin @ c:irua:187184			Serial	7164
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	Author	Bafekry, A.; Shayesteh, S.F.; Peeters, F.M.
	Title	Introducing novel electronic and magnetic properties in C₃N nanosheets by defect engineering and atom substitution			Type	A1 Journal article
	Year	2019	Publication	Physical chemistry, chemical physics	Abbreviated Journal	Phys Chem Chem Phys
	Volume	21	Issue	37	Pages	21070-21083
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Using first-principles calculations the effect of topological defects, vacancies, Stone-Wales and anti-site and substitution of atoms, on the structure and electronic properties of monolayer C3N are investigated. Vacancy defects introduce localized states near the Fermi level and a local magnetic moment. While pristine C3N is an indirect semiconductor with a 0.4 eV band gap, with substitution of O, S and Si atoms for C, it remains a semiconductor with a band gap in the range 0.25-0.75 eV, while it turns into a metal with H, Cl, B, P, Li, Na, K, Be and Mg substitution. With F substitution, it becomes a dilute-magnetic semiconductor, while with Ca substitution it is a ferromagnetic-metal. When replacing the N host atom, C3N turns into: a metal (H, O, S, C, Si, P, Li and Be), ferromagnetic-metal (Mg), half-metal (Ca) and spin-glass semiconductor (Na and K). Moreover, the effects of charging and strain on the electronic properties of Na atom substitution in C3N are investigated. We found that the magnetic moment decreases or increases depending on the type and size of strain (tensile or compression). Our study shows how the band gap and magnetism in monolayer C3N can be tuned by introducing defects and atom substitution. The so engineered C3N can be a good candidate for future low dimensional devices.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000489984200050	Publication Date	2019-09-09
	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	52	Open Access
	Notes	; This work was supported by the Flemish Science Foundation (FWO-Vl). ;			Approved	Most recent IF: 4.123
	Call Number	UA @ admin @ c:irua:163732			Serial	5418
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	Author	Van der Paal, J.; Hong, S.-H.; Yusupov, M.; Gaur, N.; Oh, J.-S.; Short, R.D.; Szili, E.J.; Bogaerts, A.
	Title	How membrane lipids influence plasma delivery of reactive oxygen species into cells and subsequent DNA damage : an experimental and computational study			Type	A1 Journal article
	Year	2019	Publication	Physical chemistry, chemical physics	Abbreviated Journal	Phys Chem Chem Phys
	Volume	21	Issue	35	Pages	19327-19341
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	The mechanisms of plasma in medicine are broadly attributed to plasma-derived reactive oxygen and nitrogen species (RONS). In order to exert any intracellular effects, these plasma-derived RONS must first traverse a major barrier in the cell membrane. The cell membrane lipid composition, and thereby the magnitude of this barrier, is highly variable between cells depending on type and state (e.g. it is widely accepted that healthy and cancerous cells have different membrane lipid compositions). In this study, we investigate how plasma-derived RONS interactions with lipid membrane components can potentially be exploited in the future for treatment of diseases. We couple phospholipid vesicle experiments, used as simple cell models, with molecular dynamics (MD) simulations of the lipid membrane to provide new insights into how the interplay between phospholipids and cholesterol may influence the response of healthy and diseased cell membranes to plasma-derived RONS. We focus on the (i) lipid tail saturation degree, (ii) lipid head group type, and (iii) membrane cholesterol fraction. Using encapsulated molecular probes, we study the influence of the above membrane components on the ingress of RONS into the vesicles, and subsequent DNA damage. Our results indicate that all of the above membrane components can enhance or suppress RONS uptake, depending on their relative concentration within the membrane. Further, we show that higher RONS uptake into the vesicles does not always correlate with increased DNA damage, which is attributed to ROS reactivity and lifetime. The MD simulations indicate the multifactorial chemical and physical processes at play, including (i) lipid oxidation, (ii) lipid packing, and (iii) lipid rafts formation. The methods and findings presented here provide a platform of knowledge that could be leveraged in the development of therapies relying on the action of plasma, in which the cell membrane and oxidative stress response in cells is targeted.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000486175400045	Publication Date	2019-08-21
	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	1	Open Access
	Notes				Approved	Most recent IF: 4.123
	Call Number	UA @ admin @ c:irua:162782			Serial	6303
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	Author	Bafekry, A.; Ghergherehchi, M.; Shayesteh, S.F.
	Title	Tuning the electronic and magnetic properties of antimonene nanosheets via point defects and external fields: first-principles calculations			Type	A1 Journal article
	Year	2019	Publication	Physical chemistry, chemical physics	Abbreviated Journal	Phys Chem Chem Phys
	Volume	21	Issue	20	Pages	10552-10566
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Defects are inevitably present in materials, and their existence in a material strongly affects its fundamental physical properties. We have systematically investigated the effects of surface adsorption, substitutional impurities, defect engineering, an electric field and strain engineering on the structural, electronic and magnetic properties of antimonene nanosheets, using spin-polarized density functional calculations based on first-principles. The adsorption or substitution of atoms can locally modify the atomic and electronic structures as well as induce a variety of electronic behaviors including metal, half-metal, ferromagnetic metal, dilute magnetic semiconductor and spin-glass semiconductor. Our calculations show that the presence of typical defects (vacancies and Stone-Wales defect) in antimonene affects the geometrical symmetry as well as the band gap in the electronic band structure and induces magnetism to antimonene. Moreover, by applying an external electric field and strain (uniaxial and biaxial), the electronic structure of antimonene can be easily modified. The calculation results presented in this paper provide a fundamental insight into the tunable nature of the electronic properties of antimonene, supporting its promise for use in future applications.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000476561000031	Publication Date	2019-04-25
	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	17	Open Access
	Notes	; ;			Approved	Most recent IF: 4.123
	Call Number	UA @ admin @ c:irua:161945			Serial	5430
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	Author	Gorbanev, Y.; Van der Paal, J.; Van Boxem, W.; Dewilde, S.; Bogaerts, A.
	Title	Reaction of chloride anion with atomic oxygen in aqueous solutions: can cold plasma help in chemistry research?			Type	A1 Journal article
	Year	2019	Publication	Physical chemistry, chemical physics	Abbreviated Journal	Phys Chem Chem Phys
	Volume	21	Issue	8	Pages	4117-4121
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Cold atmospheric plasma in contact with solutions has many applications, but its chemistry contains many unknowns such as the undescribed reactions with solutes. By combining experiments and modelling, we report the first direct demonstration of the reaction of chloride with oxygen atoms in aqueous solutions exposed to cold plasma.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000461722500001	Publication Date	2019-01-30
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1463-9076	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.123	Times cited	4	Open Access	Not_Open_Access: Available from 31.01.2020
	Notes	H2020 Marie Skłodowska-Curie Actions, 743151 ; Fonds Wetenschappelijk Onderzoek, 11U5416N ;			Approved	Most recent IF: 4.123
	Call Number	PLASMANT @ plasmant @UA @ admin @ c:irua:157688			Serial	5167
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	Author	Mefford, J.T.; Kurilovich, A.A.; Saunders, J.; Hardin, W.G.; Abakumov, A.M.; Forslund, R.P.; Bonnefont, A.; Dai, S.; Johnston, K.P.; Stevenson, K.J.
	Title	Decoupling the roles of carbon and metal oxides on the electrocatalytic reduction of oxygen on La_1-xSr_xCoO_3-\delta perovskite composite electrodes			Type	A1 Journal article
	Year	2019	Publication	Physical chemistry, chemical physics	Abbreviated Journal	Phys Chem Chem Phys
	Volume	21	Issue	6	Pages	3327-3338
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	Perovskite oxides are active room-temperature bifunctional oxygen electrocatalysts in alkaline media, capable of performing the oxygen reduction reaction (ORR) and oxygen evolution reaction (OER) with lower combined overpotentials relative to their precious metal counterparts. However, their semiconducting nature necessitates the use of activated carbons as conductive supports to generate applicably relevant current densities. In efforts to advance the performance and theory of oxide electrocatalysts, the chemical and physical properties of the oxide material often take precedence over contributions from the conductive additive. In this work, we find that carbon plays an important synergistic role in improving the performance of La1-xSrxCoO3- (0 x 1) electrocatalysts through the activation of O-2 and spillover of radical oxygen intermediates, HO2- and O-2(-), which is further reduced through chemical decomposition of HO2- on the perovskite surface. Through a combination of thin-film rotating disk electrochemical characterization of the hydrogen peroxide intermediate reactions (hydrogen peroxide reduction reaction (HPRR), hydrogen peroxide oxidation reaction (HPOR)) and oxygen reduction reaction (ORR), surface chemical analysis, HR-TEM, and microkinetic modeling on La1-xSrxCoO3- (0 x 1)/carbon (with nitrogen and non-nitrogen doped carbons) composite electrocatalysts, we deconvolute the mechanistic aspects and contributions to reactivity of the oxide and carbon support.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000459584900049	Publication Date	2019-01-18
	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	5	Open Access	OpenAccess
	Notes	; Financial support for this work was provided by the R. A. Welch Foundation (grants F-1529 and F-1319). S. D. was supported as part of the Fluid Interface Reactions, Structures and Transport (FIRST) Center, an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, and Office of Basic Energy Sciences. ;			Approved	Most recent IF: 4.123
	Call Number	UA @ admin @ c:irua:158625			Serial	5244
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	Author	Serrano-Sevillano, J.; Reynaud, M.; Saracibar, A.; Altantzis, T.; Bals, S.; van Tendeloo, G.; Casas-Cabanas, M.
	Title	Enhanced electrochemical performance of Li-rich cathode materials through microstructural control			Type	A1 Journal article
	Year	2018	Publication	Physical chemistry, chemical physics	Abbreviated Journal	Phys Chem Chem Phys
	Volume	20	Issue	20	Pages	23112-23122
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	The microstructural complexity of Li-rich cathode materials has so far hampered understanding the critical link between size, morphology and structural defects with both capacity and voltage fadings that this family of materials exhibits. Li2MnO3 is used here as a model material to extract reliable structure–property relationships that can be further exploited for the development of high-performing and long-lasting Li-rich oxides. A series of samples with microstructural variability have been prepared and thoroughly characterized using the FAULTS software, which allows quantification of planar defects and extraction of average crystallite sizes. Together with transmission electron microscopy (TEM) and density functional theory (DFT) results, the successful application of FAULTS analysis to Li2MnO3 has allowed rationalizing the synthesis conditions and identifying the individual impact of concurrent microstructural features on both voltage and capacity fadings, a necessary step for the development of high-capacity Li-ion cathode materials with enhanced cycle life.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000445220500071	Publication Date	2018-08-24
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1463-9076	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.123	Times cited	36	Open Access	OpenAccess
	Notes	This work was supported by the Spanish Ministerio de la Economı´a y de la Competitividad through the project IONSTORE (MINECO ref. ENE2016-81020-R). The research leading to these results has received funding from the European Union Seventh Framework Programme under Grant Agreement 312483 – ESTEEM2 (Integrated Infrastructure Initiative-I3). JSS and AS are grateful for computing time provided by the Spanish i2Basque Centers. MR acknowledges the Spanish State for its financial support through her post-doctoral grant Juan de la Cierva – Formacio´n (MINECO ref. FJCI-2014-19990) and her international mobility grant Jose´ Castillejos (MECD ref. CAS15/00354). S. B. acknowledges funding from the European Research Council (ERC starting grant #335078 Colouratom) and T. A. a postdoctoral grant from the Research Foundation Flanders (FWO). (ROMEO:yellow; preprint:; postprint:restricted ; pdfversion:cannot); ecas_sara			Approved	Most recent IF: 4.123
	Call Number	EMAT @ emat @c:irua:154782UA @ admin @ c:irua:154782			Serial	5062
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	Author	Bal, K.M.; Neyts, E.C.
	Title	Modelling molecular adsorption on charged or polarized surfaces: a critical flaw in common approaches			Type	A1 Journal article
	Year	2018	Publication	Physical chemistry, chemical physics	Abbreviated Journal	Phys Chem Chem Phys
	Volume	20	Issue	13	Pages	8456-8459
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	A number of recent computational material design studies based on density functional theory (DFT) calculations have put forward a new class of materials with electrically switchable chemical characteristics that can be exploited in the development of tunable gas storage and electrocatalytic applications. We find systematic flaws in almost every computational study of gas adsorption on polarized or charged surfaces, stemming from an improper and unreproducible treatment of periodicity, leading to very large errors of up to 3 eV in some cases. Two simple corrective procedures that lead to consistent results are proposed, constituting a crucial course correction to the research in the field.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000428779700007	Publication Date	2018-03-12
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1463-9076	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.123	Times cited	8	Open Access	OpenAccess
	Notes	K. M. B. is funded as PhD fellow (aspirant) of the FWO-Flanders (Research Foundation – Flanders), Grant 11V8915N. The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center), funded by the FWO and the Flemish Government – department EWI.			Approved	Most recent IF: 4.123
	Call Number	PLASMANT @ plasmant @c:irua:150357			Serial	4916
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	Author	Gorbanev, Y.; Verlackt, C.C.W.; Tinck, S.; Tuenter, E.; Foubert, K.; Cos, P.; Bogaerts, A.
	Title	Combining experimental and modelling approaches to study the sources of reactive species induced in water by the COST RF plasma jet			Type	A1 Journal article
	Year	2018	Publication	Physical chemistry, chemical physics	Abbreviated Journal	Phys Chem Chem Phys
	Volume	20	Issue	4	Pages	2797-2808
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	The vast biomedical potential of cold atmospheric pressure plasmas (CAPs) is governed by the formation of reactive species. These biologically active species are formed upon the interaction of CAPs with the surroundings. In biological milieu, water plays an essential role. The development of biomedical CAPs thus requires understanding of the sources of the reactive species in aqueous media exposed to the plasma. This is especially important in case of the COST RF plasma jet, which is developed as a reference microplasma system. In this work, we investigated the formation of the OH radicals, H atoms and H2O2 in aqueous solutions exposed to the COST plasma jet. This was done by combining experimental and modelling approaches. The liquid phase species were analysed using UV-Vis spectroscopy and spin trapping with hydrogen isotopes and electron paramagnetic resonance (EPR) spectroscopy. The discrimination between the species formed from the liquid phase and the gas phase molecules was performed by EPR and 1H-NMR analyses of the liquid samples. The concentrations of the reactive species in the gas phase plasma were obtained using a zero-dimensional (0D) chemical kinetics computational model. A three-dimensional (3D) fluid dynamics model was developed to provide information on the induced humidity in the plasma effluent. The comparison of the experimentally obtained trends for the formation of the species as a function of the feed gas and effluent humidity with the modelling results suggest that all reactive species detected in our system are mostly formed in the gas phase plasma inside the COST jet, with minor amounts arising from the plasma effluent humidity.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000423505500066	Publication Date	2018-01-05
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1463-9076	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.123	Times cited	23	Open Access	OpenAccess
	Notes	We are grateful to Volker Schulz-von der Gathen (Experimental Physics II: Application Oriented Plasma Physics, Ruhr-Universita¨t Bochum, Germany) for providing the COST RF plasma jet. We thank our colleagues at the University of Antwerp: Gilles Van Loon (Mechanical Workshop), Karen Leyssens (Research group PLASMANT), and Sylvia Dewilde (Department of Biomedical Sciences) for their help with the equipment. This work was funded by the European Marie Sklodowska-Curie Individual Fellowship ‘LTPAM’ within Horizon2020 (grant no. 657304). Stefan Tinck thanks the Fund for Scientific Research – Flanders (FWO) for supporting his work (grant no. 0880.212.840).			Approved	Most recent IF: 4.123
	Call Number	PLASMANT @ plasmant @c:irua:148365			Serial	4808
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	Author	Verlackt, C.C.W.; Van Boxem, W.; Bogaerts, A.
	Title	Transport and accumulation of plasma generated species in aqueous solution			Type	A1 Journal article
	Year	2018	Publication	Physical chemistry, chemical physics	Abbreviated Journal	Phys Chem Chem Phys
	Volume	20	Issue	10	Pages	6845-6859
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	The interaction between cold atmospheric pressure plasma and liquids is receiving increasing attention for various applications. In particular, the use of plasma-treated liquids (PTL) for biomedical applications is of growing importance, in particular for sterilization and cancer treatment. However, insight into the underlying mechanisms of plasma–liquid interactions is still scarce. Here, we present a 2D fluid dynamics model for the interaction between a plasma jet and liquid water. Our results indicate that the formed reactive species originate from either the gas phase (with further solvation) or are formed at the liquid interface. A clear increase in the aqueous density of H2O2, HNO2/NO2- and NO3- is observed as a function of time, while the densities of O3, HO2/O2- and ONOOH/ONOO- are found to quickly reach a maximum due to chemical reactions in solution. The trends observed in our model correlate well with experimental observations from the literature.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000429286100009	Publication Date	2018-02-06
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1463-9076	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.123	Times cited	35	Open Access	OpenAccess
	Notes	The authors thank Petr Luke`s (Institute of Plasma Physics AS CR, Czech Republic) and Yury Gorbanev (UAntwerp, group PLASMANT) for the fruitful discussions regarding the chemistry in the model and the plasma–liquid interactions.			Approved	Most recent IF: 4.123
	Call Number	PLASMANT @ plasmant @c:irua:149557			Serial	4908
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	Author	Sanchez-Barriga, J.; Ogorodnikov, I.I.; Kuznetsov, M.V.; Volykhov, A.A.; Matsui, F.; Callaert, C.; Hadermann, J.; Verbitskiy, N.I.; Koch, R.J.; Varykhalov, A.; Rader, O.; Yashina, L.V.
	Title	Observation of hidden atomic order at the interface between Fe and topological insulator Bi₂Te₃			Type	A1 Journal article
	Year	2017	Publication	Physical chemistry, chemical physics	Abbreviated Journal	Phys Chem Chem Phys
	Volume	19	Issue	45	Pages	30520-30532
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	<script type='text/javascript'>document.write(unpmarked('To realize spintronic devices based on topological insulators (TIs), well-defined interfaces between magnetic metals and TIs are required. Here, we characterize atomically precisely the interface between the 3d transition metal Fe and the TI Bi2Te3 at different stages of its formation. Using photoelectron diffraction and holography, we show that after deposition of up to 3 monolayers Fe on Bi2Te3 at room temperature, the Fe atoms are ordered at the interface despite the surface disorder revealed by our scanning-tunneling microscopy images. We find that Fe occupies two different sites: a hollow adatom deeply relaxed into the Bi2Te3 quintuple layers and an interstitial atom between the third (Te) and fourth (Bi) atomic layers. For both sites, our core-level photoemission spectra and density-functional theory calculations demonstrate simultaneous chemical bonding of Fe to both Te and Bi atoms. We further show that upon deposition of Fe up to a thickness of 20 nm, the Fe atoms penetrate deeper into the bulk forming a 2-5 nm interface layer containing FeTe. In addition, excessive Bi is pushed down into the bulk of Bi2Te3 leading to the formation of septuple layers of Bi3Te4 within a distance of similar to 25 nm from the interface. Controlling the magnetic properties of the complex interface structures revealed by our work will be of critical importance when optimizing the efficiency of spin injection in TI-based devices.'));
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Cambridge	Editor
	Language		Wos	000416054400023	Publication Date	2017-10-24
	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	4	Open Access	OpenAccess
	Notes	; The authors acknowledge financial support within the bilateral program “Russian-German Laboratory at BESSY II” and thank Helmholtz Zentrum Berlin for granting access to the beamlines RGBL, UE112-PGM2a and U49-PGM1. The Supercomputing Center of Lomonosov Moscow State University is gratefully acknowledged for granting access to the “Lomonosov” supercomputer. The work was partially supported by DFG priority program SPP 1666, Impuls- und Vernetzungsfonds der Helmholtz-Gemeinschaft (Grant No. HRJRG-408) and Russian Foundation for Basic Research (Grants No. 13-02-91327 and No. 16-29-06410). C. C. acknowledges support from the University of Antwerp through the BOF grant 31445. The authors thank Dr Vera Neudachina, Daria Tsukanova, Dr Elmar Kataev and Dr Maria Batuk for their support during the XPS and TEM experiments. ;			Approved	Most recent IF: 4.123
	Call Number	UA @ lucian @ c:irua:147659			Serial	4888
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	Author	Shirazi, M.; Bogaerts, A.; Neyts, E.C.
	Title	A DFT study of H-dissolution into the bulk of a crystalline Ni(111) surface: a chemical identifier for the reaction kinetics			Type	A1 Journal article
	Year	2017	Publication	Physical chemistry, chemical physics	Abbreviated Journal	Phys Chem Chem Phys
	Volume	19	Issue	19	Pages	19150-19158
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	In this study, we investigated the diffusion of H-atoms to the subsurface and their further diffusion into the bulk of a Ni(111) crystal by means of density functional theory calculations in the context of thermal and plasma-assisted catalysis. The H-atoms at the surface can originate from the dissociative adsorption of H2 or CH4 molecules, determining the surface H-coverage. When a threshold H-coverage is passed, corresponding to 1.00 ML for the crystalline Ni(111) surface, the surface-bound H-atoms start to diffuse to the subsurface. A similar threshold coverage is observed for the interstitial H-coverage. Once the interstitial sites are filled up with a coverage above 1.00 ML of H, dissolution of interstitial H-atoms to the layer below the interstitial sites will be initiated. Hence, by applying a high pressure or inducing a reactive plasma and high temperature, increasing the H-flux to the surface, a large amount of hydrogen can diffuse in a crystalline metal like Ni and can be absorbed. The formation of metal hydride may modify the entire reaction kinetics of the system. Equivalently, the H-atoms in the bulk can easily go back to the surface and release a large amount of heat. In a plasma process, H-atoms are formed in the plasma, and therefore the energy barrier for dissociative adsorption is dismissed, thus allowing achievement of the threshold coverage without applying a high pressure as in a thermal process. As a result, depending on the crystal plane and type of metal, a large number of H-atoms can be dissolved (absorbed) in the metal catalyst, explaining the high efficiency of plasma-assisted catalytic reactions. Here, the mechanism of H-dissolution is established as a chemical identifier for the investigation of the reaction kinetics of a chemical process.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000406334300034	Publication Date	2017-06-22
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1463-9076	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.123	Times cited	10	Open Access	OpenAccess
	Notes	Financial support from the Reactive Atmospheric Plasma processIng – eDucation (RAPID) network, through the EU 7th Framework Programme (grant agreement no. 606889), is gratefully acknowledged. The calculations were performed using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen, a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government department (EWI) and the Universiteit Antwerpen.			Approved	Most recent IF: 4.123
	Call Number	PLASMANT @ plasmant @ c:irua:144794			Serial	4633
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	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				Thesis
	Publisher		Place of Publication	Cambridge	Editor
	Language		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
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	Author	Momot, A.; Amini, M.N.; Reekmans, G.; Lamoen, D.; Partoens, B.; Slocombe, D.R.; Elen, K.; Adriaensens, P.; Hardy, A.; Van Bael, M.K.
	Title	A novel explanation for the increased conductivity in annealed Al-doped ZnO: an insight into migration of aluminum and displacement of zinc			Type	A1 Journal article
	Year	2017	Publication	Physical chemistry, chemical physics	Abbreviated Journal	Phys Chem Chem Phys
	Volume	19	Issue	40	Pages	27866-27877
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	A combined experimental and first-principles study is performed to study the origin of conductivity in ZnO:Al nanoparticles synthesized under controlled conditions via a reflux route using benzylamine as a solvent. The experimental characterization of the samples by Raman, nuclear magnetic resonance (NMR) and conductivity measurements indicates that upon annealing in nitrogen, the Al atoms at interstitial positions migrate to the substitutional positions, creating at the same time Zn interstitials. We provide evidence for the fact that the formed complex of AlZn and Zni corresponds to the origin of the Knight shifted peak (KS) we observe in 27Al NMR. As far as we know, the role of this complex has not been discussed in the literature to date. However, our first-principles calculations show that such a complex is indeed energetically favoured over the isolated Al interstitial positions. In our calculations we also address the charge state of the Al interstitials. Further, Zn interstitials can migrate from Al_Zn and possibly also form Zn clusters, leading to the observed increased conductivity.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000413290500073	Publication Date	2017-10-09
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1463-9076	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.123	Times cited	26	Open Access	OpenAccess
	Notes	We want to thank the Interuniversity Attraction Poles Programme (P7/05) initiated by the Belgian Science Policy Office (BELSPO) for the financial support. We also acknowledge the Research Foundation Flanders (FWO-Vlaanderen) for support via the MULTIMAR WOG project and under project No. G018914. The computational parts were carried out using the HPC infrastructure at the University of Antwerp (CalcUA), a division of the Flemish Supercomputer Center VSC, supported financially by the Hercules foundation and the Flemish Government (EWI Department).			Approved	Most recent IF: 4.123
	Call Number	EMAT @ emat @c:irua:146878			Serial	4760
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	Author	Saniz, R.; Bekaert, J.; Partoens, B.; Lamoen, D.
	Title	Structural and electronic properties of defects at grain boundaries in CuInSe₂			Type	A1 Journal article
	Year	2017	Publication	Physical chemistry, chemical physics	Abbreviated Journal	Phys Chem Chem Phys
	Volume	19	Issue	19	Pages	14770-14780
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)
	Abstract	We report on a first-principles study of the structural and electronic properties of a Sigma3 (112) grain boundary model in CuInSe2. The study focuses on a coherent, stoichiometry preserving, cation–Se terminated grain boundary, addressing the properties of the grain boundary as such, as well as the effect of well known defects in CuInSe2. We show that in spite of its apparent simplicity, such a grain boundary exhibits a very rich phenomenology, providing an explanation for several of the experimentally observed properties of grain boundaries in CuInSe2 thin films. In particular, we show that the combined effect of Cu vacancies and cation antisites can result in the observed Cu depletion with no In enrichment at the grain boundaries. Furthermore, Cu vacancies are unlikely to produce a hole barrier at the grain boundaries, but Na may indeed have such an effect. We find that Na-on-Cu defects will tend to form abundantly at the grain boundaries, and can provide a mechanism for the carrier depletion and/or type inversion experimentally reported.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000403327200059	Publication Date	2017-05-12
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1463-9076	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.123	Times cited	12	Open Access	OpenAccess
	Notes	We thank B. Schoeters for his assistance running the GBstudio software. We acknowledge the financial support of FWO-Vlaanderen through project G.0150.13. The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center) and the HPC infrastructure of the University of Antwerp (CalcUA), both funded by FWO-Vlaanderen and the Flemish Government-department EWI.			Approved	Most recent IF: 4.123
	Call Number	EMAT @ emat @ c:irua:143869			Serial	4577
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	Author	Loreto, S.; Cuypers, B.; Brokken, J.; Van Doorslaer, S.; De Wael, K.; Meynen, V.
	Title	The effect of the buffer solution on the adsorption and stability of horse heart myoglobin on commercial mesoporous titanium dioxide : a matter of the right choice			Type	A1 Journal article
	Year	2017	Publication	Physical chemistry, chemical physics	Abbreviated Journal	Phys Chem Chem Phys
	Volume	19	Issue	21	Pages	13503-13514
	Keywords	A1 Journal article; Laboratory of adsorption and catalysis (LADCA); AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
	Abstract	Despite the numerous studies on the adsorption of different proteins onto mesoporous titanium dioxide and indications on the important role of buffer solutions in bioactivity, a systematic study on the impact of the buffer on the protein incorporation into porous substrates is still lacking. We here studied the interaction between a commercial mesoporous TiO2 and three of the most used buffers for protein incorporation, i.e. HEPES, Tris and phosphate buffer. In addition, this paper analyzes the adsorption of horse heart myoglobin (hhMb) onto commercial mesoporous TiO2 as a model system to test the influence of buffers on the protein incorporation behavior in mesoporous TiO2. N2 sorption analysis, FT-IR and TGA/DTG measurements were used to evaluate the interaction between the buffers and the TiO2 surface, and the effect of such an interaction on hhMb adsorption. Cyclic voltammetry (CV) and electron paramagnetic resonance (EPR) were used to detect changes in the microenvironment surrounding the heme. The three buffers show a completely different interaction with the TiO2 surface, which drastically affects the adsorption of myoglobin as well as its structure and electrochemical activity. Therefore, special attention is required while choosing the buffer medium to avoid misguided evaluation of protein adsorption on mesoporous TiO2.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000402488300013	Publication Date	2017-04-27
	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	2	Open Access
	Notes	; We are grateful to Gert Nuyts for performing the XRF measurements, and Dr Stanislav Trashin for his assistance during the electrochemical experiments. This work is supported by the Research Foundation – Flanders (FWO) (grant G.0687.13) and the University of Antwerp (BOF project). ;			Approved	Most recent IF: 4.123
	Call Number	UA @ admin @ c:irua:143514			Serial	5582
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	Author	Matsubara, M.; Saniz, R.; Partoens, B.; Lamoen, D.
	Title	Doping anatase TiO₂with group V-b and VI-b transition metal atoms: a hybrid functional first-principles study			Type	A1 Journal article
	Year	2017	Publication	Physical chemistry, chemical physics	Abbreviated Journal	Phys Chem Chem Phys
	Volume	19	Issue	19	Pages	1945-1952
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)
	Abstract	We investigate the role of transition metal atoms of group V-b (V, Nb, Ta) and VI-b (Cr, Mo, W) as n- or p-type dopants in anatase TiO$2$ using thermodynamic principles and density functional theory with the Heyd-Scuseria-Ernzerhof HSE06 hybrid functional. The HSE06 functional provides a realistic value for the band gap, which ensures a correct classification of dopants as shallow or deep donors or acceptors. Defect formation energies and thermodynamic transition levels are calculated taking into account the constraints imposed by the stability of TiO$2$ and the solubility limit of the impurities. Nb, Ta, W and Mo are identified as shallow donors. Although W provides two electrons, Nb and Ta show a considerable lower formation energy, in particular under O-poor conditions. Mo donates in principle one electron, but under specific conditions can turn into a double donor. V impurities are deep donors and Cr shows up as an amphoteric defect, thereby acting as an electron trapping center in n-type TiO$_2$ especially under O-rich conditions. A comparison with the available experimental data yields excellent agreement.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000394426400027	Publication Date	2016-12-12
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1463-9076	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.123	Times cited	19	Open Access	OpenAccess
	Notes	We gratefully acknowledge financial support from the IWTVlaanderenthrough projects G.0191.08 and G.0150.13, and the BOF-NOI of the University of Antwerp. This work was carried out using the HPC infrastructure of the University of Antwerp (CalcUA), a division of the Flemish Supercomputer Center VSC, which is funded by the Hercules foundation. M. M. acknowledges financial support from the GOA project ‘‘XANES meets ELNES’’ of the University of Antwerp.			Approved	Most recent IF: 4.123
	Call Number	EMAT @ emat @ c:irua:140835			Serial	4421
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	Author	Bercx, M.; Sarmadian, N.; Saniz, R.; Partoens, B.; Lamoen, D.
	Title	First-principles analysis of the spectroscopic limited maximum efficiency of photovoltaic absorber layers for CuAu-like chalcogenides and silicon			Type	A1 Journal article
	Year	2016	Publication	Physical chemistry, chemical physics	Abbreviated Journal	Phys Chem Chem Phys
	Volume	18	Issue	18	Pages	20542-20549
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)
	Abstract	Chalcopyrite semiconductors are of considerable interest for application as absorber layers in thin-film photovoltaic cells. When growing films of these compounds, however, they are often found to contain CuAu-like domains, a metastable phase of chalcopyrite. It has been reported that for CuInS2, the presence of the CuAu-like phase improves the short circuit current of the chalcopyrite-based photovoltaic cell. We investigate the thermodynamic stability of both phases for a selected list of I-III-VI2 materials using a first-principles density functional theory approach. For the CuIn-VI2 compounds, the difference in formation energy between the chalcopyrite and CuAu-like phase is found to be close to 2 meV per atom, indicating a high likelihood of the presence of CuAu-like domains. Next, we calculate the spectroscopic limited maximum efficiency (SLME) of the CuAu-like phase and compare the results with those of the corresponding chalcopyrite phase. We identify several candidates with a high efficiency, such as CuAu-like CuInS2, for which we obtain an SLME of 29% at a thickness of 500 nm. We observe that the SLME can have values above the Shockley-Queisser (SQ) limit, and show that this can occur because the SQ limit assumes the absorptivity to be a step function, thus overestimating the radiative recombination in the detailed balance approach. This means that it is possible to find higher theoretical efficiencies within this framework simply by calculating the J-V characteristic with an absorption spectrum. Finally, we expand our SLME analysis to indirect band gap absorbers by studying silicon, and find that the SLME quickly overestimates the reverse saturation current of indirect band gap materials, drastically lowering their calculated efficiency.
	Address	EMAT & CMT groups, Department of Physics, University of Antwerp, Campus Groenenborger, Groenenborgerlaan 171, 2020 Antwerp, Belgium. marnik.bercx@uantwerpen.be
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language	English	Wos	000381428600058	Publication Date	2016-07-08
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1463-9076	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.123	Times cited	34	Open Access
	Notes	We acknowledge financial support of FWO-Vlaanderen through projects G.0150.13N and G.0216.14N and ERA-NET RUS Plus/FWO, Grant G0D6515N. The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center) and the HPC infrastructure of the University of Antwerp (CalcUA), both funded by the FWO FWOVlaanderen.			Approved	Most recent IF: 4.123
	Call Number	c:irua:135091			Serial	4112
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	Author	Aierken, Y.; Leenaerts, O.; Peeters, F.M.
	Title	A first-principles study of stable few-layer penta-silicene			Type	A1 Journal article
	Year	2016	Publication	Physical chemistry, chemical physics	Abbreviated Journal	Phys Chem Chem Phys
	Volume	18	Issue	18	Pages	18486-18492
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Recently penta-graphene was proposed as a stable two-dimensional carbon allotrope consisting of a single layer of interconnected carbon pentagons [Zhang et al., PNAS, 2015, 112, 2372]. Its silicon counterpart, penta-silicene, however, is not stable. In this work, we show that multilayers of penta-silicene form stable materials with semiconducting or metallic properties, depending on the stacking mode. We demonstrate their dynamic stability through their phonon spectrum and using molecular dynamics. A particular type of bilayer penta-silicene is found to have lower energy than all of the known hexagonal silicene bilayers and forms therefore the most stable bilayer silicon material predicted so far. The electronic and mechanical properties of these new silicon allotropes are studied in detail and their behavior under strain is investigated. We demonstrate that strain can be used to tune its band gap.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Cambridge	Editor
	Language		Wos	000379486200077	Publication Date	2016-06-15
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1463-9076	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.123	Times cited	42	Open Access
	Notes	; This work was supported by the Fonds Wetenschappelijk Onderzoek (FWO-Vl). The computational resources used in this work were provided by the VSC (Flemish Supercomputer Center), funded by the Hercules Foundation and the Flemish Government-department EWI. ;			Approved	Most recent IF: 4.123
	Call Number	UA @ lucian @ c:irua:134942			Serial	4132
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	Author	Filez, M.; Redekop, E.A.; Galvita, V.V.; Poelman, H.; Meledina, M.; Turner, S.; Van Tendeloo, G.; Bell, A.T.; Marin, G.B.
	Title	The role of hydrogen during Pt-Ga nanocatalyst formation			Type	A1 Journal article
	Year	2016	Publication	Physical chemistry, chemical physics	Abbreviated Journal	Phys Chem Chem Phys
	Volume	18	Issue	18	Pages	3234-3243
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	Hydrogen plays an essential role during the in situ assembly of tailored catalytic materials, and serves as key ingredient in multifarious chemical reactions promoted by these catalysts. Despite intensive debate for several decades, the existence and nature of hydrogen-involved mechanisms – such as hydrogen-spillover, surface migration – have not been unambiguously proven and elucidated up to date. Here, Pt-Ga alloy formation is used as a probe reaction to study the behavior and atomic transport of H and Ga, starting from Pt nanoparticles on hydrotalcite-derived Mg(Ga)(Al)Ox supports. In situ XANES spectroscopy, time-resolved TAP kinetic experiments, HAADF-STEM imaging and EDX mapping are combined to probe Pt, Ga and H in a series of H2 reduction experiments up to 650 degrees C. Mg(Ga)(Al)Ox by itself dissociates hydrogen, but these dissociated hydrogen species do not induce significant reduction of Ga3+ cations in the support. Only in the presence of Pt, partial reduction of Ga3+ into Gadelta+ is observed, suggesting that different reaction mechanisms dominate for Pt- and Mg(Ga)(Al)Ox-dissociated hydrogen species. This partial reduction of Ga3+ is made possible by Pt-dissociated H species which spillover onto non-reducible Mg(Al)Ox or partially reducible Mg(Ga)(Al)Ox and undergo long-range transport over the support surface. Moderately mobile Gadelta+Ox migrates towards Pt clusters, where Gadelta+ is only fully reduced to Ga0 on condition of immediate stabilization inside Pt-Ga alloyed nanoparticles.
	Address	Laboratory for Chemical Technology (LCT), Ghent University, Technologiepark 914, B-9052 Ghent, Belgium. hilde.poelman@ugent.be
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language	English	Wos	000369506000106	Publication Date	2016-01-04
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1463-9076	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.123	Times cited	10	Open Access
	Notes	This work was supported by the Fund for Scientific Research Flanders (FWO: G.0209.11), the ‘Long Term Structural Methusalem Funding by the Flemish Government’, the IAP 7/05 Interuniversity Attraction Poles Programme – Belgian State – Belgian Science Policy, and the Fund for Scientific Research Flanders (FWO-Vlaanderen) in supplying financing of beam time at the DUBBLE beam line of the ESRF and travel costs and a postdoctoral fellowship for S.T. The authors acknowledge the assistance from D. Banerjee (XAS campaign 26-01-979) at DUBBLE. E. A. Redekop acknowledges the Marie Curie International Incoming Fellowship granted by the European Commission (Grant Agreement No. 301703). The authors also express their gratitude to V. Bliznuk for acquisition of the TEM images.			Approved	Most recent IF: 4.123
	Call Number	c:irua:132315			Serial	4000
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	Author	Ali, S.; Myasnichenko, V.S.; Neyts, E.C.
	Title	Size-dependent strain and surface energies of gold nanoclusters			Type	A1 Journal article
	Year	2016	Publication	Physical chemistry, chemical physics	Abbreviated Journal	Phys Chem Chem Phys
	Volume	18	Issue	18	Pages	792-800
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Gold nanocluster properties exhibit unique size-dependence. In this contribution, we employ reactive molecular dynamics simulations to calculate the size- and temperature-dependent surface energies, strain energies and atomic displacements for icosahedral, cuboctahedral, truncated octahedral and decahedral Au-nanoclusters. The calculations demonstrate that the surface energy decreases with increasing cluster size at 0 K but increases with size at higher temperatures. The calculated melting curves as a function of cluster size demonstrate the Gibbs-Thomson effect. Atomic displacements and strain are found to strongly depend on the cluster size and both are found to increase with increasing cluster size. These results are of importance for understanding the size-and temperature-dependent surface processes on gold nanoclusters.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Cambridge	Editor
	Language		Wos	000369480600017	Publication Date	2015-11-18
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1463-9076	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.123	Times cited	37	Open Access
	Notes				Approved	Most recent IF: 4.123
	Call Number	UA @ lucian @ c:irua:131626			Serial	4243
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	Author	Yagmurcukardes, M.; Horzum, S.; Torun, E.; Peeters, F.M.; Senger, R.T.
	Title	Nitrogenated, phosphorated and arsenicated monolayer holey graphenes			Type	A1 Journal article
	Year	2016	Publication	Physical chemistry, chemical physics	Abbreviated Journal	Phys Chem Chem Phys
	Volume	18	Issue	18	Pages	3144-3150
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Motivated by a recent experiment that reported the synthesis of a new 2D material nitrogenated holey graphene (C2N) [Mahmood et al., Nat. Commun., 2015, 6, 6486], the electronic, magnetic, and mechanical properties of nitrogenated (C2N), phosphorated (C2P) and arsenicated (C2As) monolayer holey graphene structures are investigated using first-principles calculations. Our total energy calculations indicate that, similar to the C2N monolayer, the formation of the other two holey structures are also energetically feasible. Calculated cohesive energies for each monolayer show a decreasing trend going from the C2N to C2As structure. Remarkably, all the holey monolayers considered are direct band gap semiconductors. Regarding the mechanical properties (in-plane stiffness and Poisson ratio), we find that C2N has the highest in-plane stiffness and the largest Poisson ratio among the three monolayers. In addition, our calculations reveal that for the C2N, C2P and C2As monolayers, creation of N and P defects changes the semiconducting behavior to a metallic ground state while the inclusion of double H impurities in all holey structures results in magnetic ground states. As an alternative to the experimentally synthesized C2N, C2P and C2As are mechanically stable and flexible semiconductors which are important for potential applications in optoelectronics.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Cambridge	Editor
	Language		Wos	000369506000095	Publication Date	2015-12-22
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1463-9076	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.123	Times cited	36	Open Access
	Notes	; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem foundation of the Flemish government. Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure). ;			Approved	Most recent IF: 4.123
	Call Number	UA @ lucian @ c:irua:132313			Serial	4214
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	Author	Kang, J.; Sahin, H.; Peeters, F.M.
	Title	Mechanical properties of monolayer sulphides : a comparative study between MoS₂, HfS₂ and TiS₃			Type	A1 Journal article
	Year	2015	Publication	Physical chemistry, chemical physics	Abbreviated Journal	Phys Chem Chem Phys
	Volume	17	Issue	17	Pages	27742-27749
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	The in-plane stiffness (C), Poisson's ratio (nu), Young's modulus and ultimate strength (sigma) along two different crystallographic orientations are calculated for the single layer crystals: MoS2, HfS2 and TiS3 in 1H, 1T and monoclinic phases. We find that MoS2 and HfS2 have isotropic in-plane stiffnesses of 124.24 N m(-1) and 79.86 N m(-1), respectively. While for TiS3 the in-plane stiffness is highly anisotropic due to its monoclinic structure, with C-x = 83.33 N m(-1) and C-y = 133.56 N m(-1) (x and y are parallel to its longer and shorter in-plane lattice vectors.). HfS2 which is in the 1T phase has the smallest anisotropy in its ultimate strength, whereas TiS3 in the monoclinic phase has the largest. Along the armchair direction MoS2 has the largest sigma of 23.48 GPa, whereas along y TiS3 has the largest sigma of 18.32 GPa. We have further analyzed the band gap response of these materials under uniaxial tensile strain, and find that they exhibit different behavior. Along both armchair and zigzag directions, the band gap of MoS2 (HfS2) decreases (increases) as strain increases, and the response is almost isotropic. For TiS3, the band gap decreases when strain is along x, while if strain is along y, the band gap increases first and then decreases beyond a threshold strain value. The different characteristics observed in these sulphides with different structures shed light on the relationship between the structure and properties, which is useful for applications in nanotechnology.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Cambridge	Editor
	Language		Wos	000363193800055	Publication Date	2015-09-25
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1463-9076	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.123	Times cited	83	Open Access
	Notes	; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem foundation of the Flemish government. Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure), and HPC infrastructure of the University of Antwerp (CalcUA) a division of the Flemish Super-computer Center (VSC), which is funded by the Hercules foundation. H.S. is supported by a FWO Pegasus-Long Marie Curie Fellowship, and J.K. by a FWO Pegasus-Short Marie Curie Fellowship. ;			Approved	Most recent IF: 4.123; 2015 IF: 4.493
	Call Number	UA @ lucian @ c:irua:129478			Serial	4204
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	Author	Çakir, D.; Peeters, F.M.
	Title	Fluorographane : a promising material for bipolar doping of MoS₂			Type	A1 Journal article
	Year	2015	Publication	Physical chemistry, chemical physics	Abbreviated Journal	Phys Chem Chem Phys
	Volume	17	Issue	17	Pages	27636-27641
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Using first principles calculations we investigate the structural and electronic properties of interfaces between fluorographane and MoS2. Unsymmetrical functionalization of graphene with H and F results in an intrinsic dipole moment perpendicular to the plane of the buckled graphene skeleton. Depending on the orientation of this dipole moment, the electronic properties of a physically absorbed MoS2 monolayer can be switched from n-to p-type or vice versa. We show that one can realize vanishing n-type/p-type Schottky barrier heights when contacting MoS2 to fluorographane. By applying a perpendicular electric field, the size of the Schottky barrier and the degree of doping can be tuned. Our calculations indicate that a fluorographane monolayer is a promising candidate for bipolar doping of MoS2, which is vital in the design of novel technological applications based on two-dimensional materials.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Cambridge	Editor
	Language		Wos	000363193800043	Publication Date	2015-09-25
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1463-9076	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.123	Times cited	7	Open Access
	Notes	; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem foundation of the Flemish government. Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TRGrid e-Infrastructure), and HPC infrastructure of the University of Antwerp (CalcUA) a division of the Flemish Supercomputer Center (VSC), which is funded by the Hercules foundation. ;			Approved	Most recent IF: 4.123; 2015 IF: 4.493
	Call Number	UA @ lucian @ c:irua:129477			Serial	4182
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	Author	Amini, M.N.; Saniz, R.; Lamoen, D.; Partoens, B.
	Title	The role of the V_Zn-N_O-H complex in the p-type conductivity in ZnO			Type	A1 Journal article
	Year	2015	Publication	Physical chemistry, chemical physics	Abbreviated Journal	Phys Chem Chem Phys
	Volume	17	Issue	17	Pages	5485-5489
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)
	Abstract	Past research efforts aiming at obtaining stable p-type ZnO have been based on complexes involving nitrogen doping. A recent experiment by (J. G. Reynolds et al., Appl. Phys. Lett., 2013, 102, 152114) demonstrated a significant ([similar]1018 cm−3) p-type behavior in N-doped ZnO films after appropriate annealing. The p-type conductivity was attributed to a VZnNOH shallow acceptor complex, formed by a Zn vacancy (VZn), N substituting O (NO), and H interstitial (Hi). We present here a first-principles hybrid functional study of this complex compared to the one without hydrogen. Our results confirm that the VZnNOH complex acts as an acceptor in ZnO. We find that H plays an important role, because it lowers the formation energy of the complex with respect to VZnNO, a complex known to exhibit (unstable) p-type behavior. However, this additional H atom also occupies the hole level at the origin of the shallow behavior of VZnNO, leaving only two states empty higher in the band gap and making the VZnNOH complex a deep acceptor. Therefore, we conclude that the cause of the observed p-type conductivity in experiment is not the presence of the VZnNOH complex, but probably the formation of the VZnNO complex during the annealing process.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Cambridge	Editor
	Language		Wos	000349616400080	Publication Date	2015-01-20
	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	20	Open Access
	Notes	FWO G021614N; FWO G015013; FWO G018914N; GOA; Hercules			Approved	Most recent IF: 4.123; 2015 IF: 4.493
	Call Number	c:irua:123218			Serial	3592
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	Author	Bekaert, J.; Saniz, R.; Partoens, B.; Lamoen, D.
	Title	Native point defects in CuIn_1-xGa_xSe₂ : hybrid density functional calculations predict the origin of p- and n-type conductivity			Type	A1 Journal article
	Year	2014	Publication	Physical chemistry, chemical physics	Abbreviated Journal	Phys Chem Chem Phys
	Volume	16	Issue	40	Pages	22299-22308
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)
	Abstract	We have performed a first-principles study of the p- and n-type conductivity in CuIn1−xGaxSe2 due to native point defects, based on the HSE06 hybrid functional. Band alignment shows that the band gap becomes larger with x due to the increasing conduction band minimum, rendering it hard to establish n-type conductivity in CuGaSe2. From the defect formation energies, we find that In/GaCu is a shallow donor, while VCu, VIn/Ga and CuIn/Ga act as shallow acceptors. Using the total charge neutrality of ionized defects and intrinsic charge carriers to determine the Fermi level, we show that under In-rich growth conditions InCu causes strongly n-type conductivity in CuInSe2. Under increasingly In-poor growth conditions, the conductivity type in CuInSe2 alters to p-type and compensation of the acceptors by InCu reduces, as also observed in photoluminescence experiments. In CuGaSe2, the native acceptors pin the Fermi level far away from the conduction band minimum, thus inhibiting n-type conductivity. On the other hand, CuGaSe2 shows strong p-type conductivity under a wide range of Ga-poor growth conditions. Maximal p-type conductivity in CuIn1−xGaxSe2 is reached under In/Ga-poor growth conditions, in agreement with charge concentration measurements on samples with In/Ga-poor stoichiometry, and is primarily due to the dominant acceptor CuIn/Ga.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Cambridge	Editor
	Language		Wos	000343072800042	Publication Date	2014-09-05
	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	43	Open Access
	Notes	; We gratefully acknowledge financial support from the science fund FWO-Flanders through project G.0150.13. The first-principles calculations have been carried out on the HPC infrastructure of the University of Antwerp (CalcUA), a division of the Flemish Supercomputer Centre (VSC), supported financially by the Hercules foundation and the Flemish Government (EWI Department). We also like to thank Prof. S. Siebentritt of the University of Luxembourg for a presentation of her work on GIGS during a visit to our research group and for helpful discussions of our results. ;			Approved	Most recent IF: 4.123; 2014 IF: 4.493
	Call Number	UA @ lucian @ c:irua:120465			Serial	2284
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	Author	Schoeters, B.; Neyts, E.C.; Khalilov, U.; Pourtois, G.; Partoens, B.
	Title	Stability of Si epoxide defects in Si nanowires : a mixed reactive force field/DFT study			Type	A1 Journal article
	Year	2013	Publication	Physical chemistry, chemical physics	Abbreviated Journal	Phys Chem Chem Phys
	Volume	15	Issue	36	Pages	15091-15097
	Keywords	A1 Journal article; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Modeling the oxidation process of silicon nanowires through reactive force field based molecular dynamics simulations suggests that the formation of Si epoxide defects occurs both at the Si/SiOx interface and at the nanowire surface, whereas for flat surfaces, this defect is experimentally observed to occur only at the interface as a result of stress. In this paper, we argue that the increasing curvature stabilizes the defect at the nanowire surface, as suggested by our density functional theory calculations. The latter can have important consequences for the opto-electronic properties of thin silicon nanowires, since the epoxide induces an electronic state within the band gap. Removing the epoxide defect by hydrogenation is expected to be possible but becomes increasingly difficult with a reduction of the diameter of the nanowires.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Cambridge	Editor
	Language		Wos	000323520600029	Publication Date	2013-07-16
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1463-9076;1463-9084;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.123	Times cited	3	Open Access
	Notes	; BS gratefully acknowledges financial support of the IWT, Institute for the Promotion of Innovation by Science and Technology in Flanders, via the SBO project “SilaSol”. This work was carried out using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen, a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish government and the Universiteit Antwerpen. ;			Approved	Most recent IF: 4.123; 2013 IF: 4.198
	Call Number	UA @ lucian @ c:irua:110793			Serial	3130
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	Author	Piedigrosso, P.; Konya, Z.; Colomer, J.-F.; Fonseca, A.; Van Tendeloo, G.; Nagy, J.B.
	Title	Production of differently shaped multi-wall carbon nanotubes using various cobalt supported catalysts			Type	A1 Journal article
	Year	2000	Publication	Physical chemistry, chemical physics	Abbreviated Journal	Phys Chem Chem Phys
	Volume	2	Issue	1	Pages	163-170
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	Catalytic synthesis and transmission electron microscopy (TEM) of multi-wall carbon nanotubes are presented. Silica, zeolite and alumina supported cobalt catalysts were prepared by different methods (impregnation and ion-adsorption precipitation) and were used to produce nanotubes. The synthesis was carried out in a fixed bed flow reactor and the process was optimized in order to produce carbon nanotubes on a gram scale. The influence of various parameters such as the method of catalyst preparation, the nature of the support, cobalt concentration and reaction conditions on the formation of nanotubes was investigated. The carbon deposits were measured and the quality of nanotubes was determined by low and high resolution TEM. Multi-wall straight and coiled nanotubes were found to be fairly regular with an average inner (outer) diameter of 4-7 nm (8-23 nm) and with lengths up to 0.1 mm.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Cambridge	Editor
	Language		Wos	000084333800025	Publication Date	2002-07-26
	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	53	Open Access
	Notes				Approved	Most recent IF: 4.123; 2000 IF: 1.653
	Call Number	UA @ lucian @ c:irua:102889			Serial	2723
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	Author	Dong, H.M.; Liang, H.P.; Tao, Z.H.; Duan, Y.F.; Milošević, M.V.; Chang, K.
	Title	Interface thermal conductivities induced by van der Waals interactions			Type	A1 Journal article
	Year	2024	Publication	Physical chemistry, chemical physics	Abbreviated Journal
	Volume	26	Issue	5	Pages	4047-4051
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	The interface heat transfer of two layers induced by van der Waals (vdW) contacts is theoretically investigated, based on first-principles calculations at low temperatures. The results suggest that out-of-plane acoustic phonons with low frequencies dominate the interface thermal transport due to the vdW interaction. The interface thermal conductivity is proportional to the cubic of temperature at very low temperatures, but becomes linearly proportional to temperature as temperature increases. We show that manipulating the strain alters vdW coupling, leading to increased interfacial thermal conductivity at the interface. Our findings provide valuable insights into the interface heat transport in vdW heterostructures and support further design and optimization of electronic and optoelectronic nanodevices based on vdW contacts. The heat transfer induced by van der Waals contacts is dominated by ZA phonons. The interface thermal conductivity is proportional to the cubic of temperature, but becomes linearly proportional to temperature as temperature increases.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	001142323400001	Publication Date	2024-01-09
	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
	Impact Factor		Times cited		Open Access
	Notes				Approved	no
	Call Number	UA @ admin @ c:irua:202795			Serial	9050
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	Author	Duran, T.A.; Šabani, D.; Milošević, M.V.; Sahin, H.
	Title	Experimental and theoretical investigation of synthesis and properties of dodecanethiol-functionalized MoS₂			Type	A1 Journal article
	Year	2023	Publication	Physical chemistry, chemical physics	Abbreviated Journal
	Volume	25	Issue	40	Pages	27141-27150
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Herein, we investigate the DDT (1-dodecanethiol) functionalization of exfoliated MoS2 by using experimental and theoretical tools. For the functionalization of MoS2, DDT treatment was incorporated into the conventional NMP (N-methyl pyrrolidone) exfoliation procedure. Afterward, it has been demonstrated that the functionalization process is successful through optical, morphological and theoretical analysis. The D, G and 2LA peaks seen in the Raman spectrum of exfoliated NMP-MoS2 particles, indicate the formation of graphitic species on MoS2 sheets. In addition, as the DDT ratio increases, the vacant sites on MoS2 sheets diminish. Moreover, at an optimized ratio of DDT-NMP, the maximum number of graphitic quantum dots (GQDs) is observed on MoS2 nanosheets. Specifically, the STEM and AFM data confirm that GQDs reside on the MoS2 nano-sheets and also that the particle size of the DDT-MoS2 is mostly fixed, while the NMP-MoS2 show many smaller and distributed sizes. The comparison of PL intensities of the NMP-MoS2 and DDT-MoS2 samples states a 10-fold increment is visible, and a 60-fold increment in NIR region photoluminescent properties. Moreover, our results lay out understanding and perceptions on the surface and edge chemistry of exfoliated MoS2 and open up more opportunities for MoS2 and GQD particles with broader applications.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	001076998800001	Publication Date	2023-09-29
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1463-9076; 1463-9084	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor		Times cited		Open Access
	Notes				Approved	no
	Call Number	UA @ admin @ c:irua:200284			Serial	9033
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