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	Author	Kahraman, Z.; Baskurt, M.; Yagmurcukardes, M.; Chaves, A.; Sahin, H.
	Title	Stable Janus TaSe₂ single-layers via surface functionalization			Type	A1 Journal article
	Year	2021	Publication	Applied Surface Science	Abbreviated Journal	Appl Surf Sci
	Volume	538	Issue		Pages	148064
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	First-principles calculations are performed in order to investigate the formation of Janus structures of single layer TaSe2. The structural optimizations and phonon band dispersions reveal that the formation and stability of hydrogenated (HTaSe2), fluorinated (FTaSe2), and the one-side hydrogenated and one-side fluorinated (Janus-HTaSe2F) single-layers are feasible in terms of their phonon band dispersions. It is shown that bare metallic single-layer TaSe2 can be turned into a semiconductor as only one of its surface is functionalized while it remains as a metal via its two surfaces functionalization. In addition, the semiconducting nature of single-layers HTaSe2 and FTaSe2 and the metallic behavior of Janus TaSe2 are found to be robust under applied uniaxal strains. Further analysis on piezoelectric properties of the predicted single-layers reveal the enhanced in-plane and out of-plane piezoelectricity via formed Janus-HTaSe2F. Our study indicates that single-layer TaSe2 is a suitable host material for surface functionalization via fluorination and hydrogenation which exhibit distinctive electronic and vibrational properties.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000595860900001	Publication Date	2020-10-16
	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	3.387	Times cited		Open Access	Not_Open_Access
	Notes	; Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid eInfrastructure). HS acknowledges support from Turkiye Bilimler Akademisi -Turkish Academy of Sciences under the GEBIP program. This work was supported by the Flemish Science Foundation (FWO-Vl) by a postdoctoral fellowship (M.Y.). ;			Approved	Most recent IF: 3.387
	Call Number	UA @ admin @ c:irua:174964			Serial	6699
Permanent link to this record



	Author	Volykhov, A.A.; Frolov, A.S.; Neudachina, V.S.; Vladimirova, N.V.; Gerber, E.; Callaert, C.; Hadermann, J.; Khmelevsky, N.O.; Knop-Gericke, A.; Sanchez-Barriga, J.; Yashina, L.V.
	Title	Impact of ordering on the reactivity of mixed crystals of topological insulators with anion substitution: Bi₂SeTe₂ and Sb₂SeTe₂			Type	A1 Journal article
	Year	2021	Publication	Applied Surface Science	Abbreviated Journal	Appl Surf Sci
	Volume	541	Issue		Pages	148490
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	Three-dimensional topological insulators are exotic materials with unique properties. Tetradymite type binary chalcogenides of bismuth and antimony, as well as their mixed crystals, belong to prototypical TIs. Potential device applications of these materials require in-depth knowledge of their stability in the ambient atmosphere and other media maintained during their processing. Here we investigated the reactivity of mixed crystals with anion substitution, Bi-2(Se1-xTex)(3) and Sb2(Se1-xTex)(3), towards molecular oxygen using both in situ and ex situ X-ray photoelectron spectroscopy. The results indicate that, in contrast to cation substitution, partial substitution of tellurium by selenium atoms leads to anomalously high surface reactivity, which even exceeds that of the most reactive binary constituent. We attribute this effect to anion ordering that essentially modifies the bond geometry, especially the respective bond angles as modeled by DFT.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000608492900003	Publication Date	2020-11-18
	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	3.387	Times cited		Open Access	Not_Open_Access
	Notes				Approved	Most recent IF: 3.387
	Call Number	UA @ admin @ c:irua:176067			Serial	6728
Permanent link to this record



	Author	Bafekry, A.; Faraji, M.; Fadlallah, M.M.; Ziabari, A.A.; Khatibani, A.B.; Feghhi, S.A.H.; Ghergherehchi, M.; Gogova, D.
	Title	Adsorption of habitat and industry-relevant molecules on the MoSi₂N₄ monolayer			Type	A1 Journal article
	Year	2021	Publication	Applied Surface Science	Abbreviated Journal	Appl Surf Sci
	Volume	564	Issue		Pages	150326
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	The adsorption of various environmental gas molecules, including H-2, N-2, CO, CO2, O-2, NO, NO2, SO2 H2O, H2S, NH3 and CH4, on the surface of the recently synthesized two dimensional MoSi2N4 (MSN) monolayer has been investigated by means of spin-polarized first-principles calculations. The most stable adsorption configuration, adsorption energy, and charge transfer have been computed. Due to the weak interaction between molecules studied with the MSN monolayer surface, the adsorption energy is small and does not yield any significant distortion of the MSN lattice, i.e., the interaction between the molecules and MSN monolayer surface is physisorption. We find that all molecules are physisorbed on the MSM surface with small charge transfer, acting as either charge acceptors or donors. The MSN monolayer is a semiconductor with an indirect band gap of 1.79 eV. Our theoretical estimations reveal that upon adsorption of H-2, N-2, CO, CO2, NO, H2O, H2S, NH3 and CH4 molecules, the semiconducting character of MSN monolayer is preserved and the band gap value is decreased to similar to 1.5 eV. However, the electronic properties of the MSN monolayer can be significantly altered by adsorption of O-2, NO and SO2, and a spin polarization with magnetic moments of 2, 1, 2 mu(B), respectively, can be introduced. Furthermore, we demonstrate that the band gap and the magnetic moment of adsorbed MSN monolayer can be significantly modulated by the concentration of NO and SO2 molecules. As the concentration of NO2 molecule increases, the magnetic moment increase from 1 mu(B) to 2 and 3 mu(B). In the case of the SO2 molecule with increasing of concentration, the band gap decreases from 1.2 eV to 1.1 and 0.9 eV. Obviously, our theoretical studies indicate that MSN monolayer-based sensor has a high application potential for O-2, NO, NO2 and SO2 detection.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000675534500002	Publication Date	2021-06-21
	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	3.387	Times cited		Open Access	Not_Open_Access
	Notes				Approved	Most recent IF: 3.387
	Call Number	UA @ admin @ c:irua:180421			Serial	6970
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	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
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	Author	Bafekry, A.; Shahrokhi, M.; Yagmurcukardes, M.; Gogova, D.; Ghergherehchi, M.; Akgenc, B.; Feghhi, S.A.H.
	Title	Surface functionalization of the honeycomb structure of zinc antimonide (ZnSb) monolayer : a first-principles study			Type	A1 Journal article
	Year	2021	Publication	Surface Science	Abbreviated Journal	Surf Sci
	Volume	707	Issue		Pages	121796
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Structural, electronic, optic and vibrational properties of Zinc antimonide (ZnSb) monolayers and their func-tionalized (semi-fluorinated and fully chlorinated) structures are investigated by means of the first-principles calculations. The phonon dispersion curves reveal the presence of imaginary frequencies and thus confirm the dynamical instability of ZnSb monolayer. The calculated electronic band structure corroborates the metallic character with fully-relativistic calculations. Moreover, we analyze the surface functionalization effect on the structural, vibrational, and electronic properties of the pristine ZnSb monolayer. The semi-fluorinated and fully-chlorinated ZnSb monolayers are shown to be dynamically stable in contrast to the ZnSb monolayer. At the same time, semi-fluorination and fully-chlorination of ZnSb monolayer could effectively modulate the metallic elec-tronic properties of pristine ZnSb. In addition, a magnetic metal to a nonmagnetic semiconductor transition with a band gap of 1 eV is achieved via fluorination, whereas a transition to a semiconducting state with 1.4 eV band gap is found via chlorination of the ZnSb monolayer. According to the optical properties analysis, the first ab-sorption peaks of the fluorinated-and chlorinated-ZnSb monolayers along the in-plane polarization are placed in the infrared range of spectrum, while they are in the middle ultraviolet for the out-of-plane polarization. Interestingly, the optically anisotropic behavior of these novel monolayers along the in-plane polarizations is highly desirable for design of polarization-sensitive photodetectors. The results of the calculations clearly proved that the tunable electronic properties of the ZnSb monolayer can be realized by chemical functionalization for application in the next generation nanoelectronic devices.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000626633500001	Publication Date	2020-12-31
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0039-6028	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.062	Times cited		Open Access	OpenAccess
	Notes				Approved	Most recent IF: 2.062
	Call Number	UA @ admin @ c:irua:177623			Serial	7026
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	Author	Bafekry, A.; Faraji, M.; Fadlallah, M.M.; Khatibani, A.B.; Ziabari, A. abdolahzadeh; Ghergherehchi, M.; Nedaei, S.; Shayesteh, S.F.; Gogova, D.
	Title	Tunable electronic and magnetic properties of MoSi₂N₄ monolayer via vacancy defects, atomic adsorption and atomic doping			Type	A1 Journal article
	Year	2021	Publication	Applied Surface Science	Abbreviated Journal	Appl Surf Sci
	Volume	559	Issue		Pages	149862
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	The two dimensional MoSi2N4 (MSN) monolayer exhibiting rich physical and chemical properties was synthesized for the first time last year. We have used the spin-polarized density functional theory to study the effect of different types of point defects on the structural, electronic, and magnetic properties of the MSN monolayer. Adsorbed, substitutionally doped (at different lattice sites), and some kind of vacancies have been considered as point defects. The computational results show all defects studied decrease the MSN monolayer band gap. We found out the H-, O-, and P-doped MSN are n-type conductors. The arsenic-doped MSN, and MSN with vacancy defects have a magnetic moment. The MSN with a Si vacancy defect is a half-metallic which is favorable for spintronic applications, while the MSN with a single N vacancy or double vacancy (N + S) defects are metallic, i. e., beneficial as spin filters and chemical sensors.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000655645300001	Publication Date	2021-05-01
	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	3.387	Times cited		Open Access	OpenAccess
	Notes				Approved	Most recent IF: 3.387
	Call Number	UA @ admin @ c:irua:179098			Serial	7038
Permanent link to this record



	Author	Van Dijck, J.G.; Mampuys, P.; Ching, H.Y.V.; Krishnan, D.; Baert, K.; Hauffman, T.; Verbeeck, J.; Van Doorslaer, S.; Maes, B.U.W.; Dorbec, M.; Buekenhoudt, A.; Meynen, V.
	Title	Synthesis – properties correlation and the unexpected role of the titania support on the Grignard surface modification			Type	A1 Journal article
	Year	2020	Publication	Applied Surface Science	Abbreviated Journal	Appl Surf Sci
	Volume	527	Issue		Pages	146851-17
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT); Laboratory of adsorption and catalysis (LADCA); Organic synthesis (ORSY); Applied Electrochemistry & Catalysis (ELCAT)
	Abstract	While the impact of reaction conditions on surface modification with Grignard reactants has been studied for silica supports, such information is absent for metal oxides like titania. Differences between modified titania and silica are observed, making it paramount to explore the reaction mechanism. A detailed study on the impact of the reaction conditions is reported, with a focus on the chain length of the alkyl Grignard reactant, its concentration, the reaction time and temperature, and the type of titania support. While the increase in the chain length reduces the amount of organic groups on the surface, the concentration, time and temperature show little/no influence on the modification degree. However, the type of titania support used and the percentage of amorphous phase present has a significant impact on the amount of grafted groups. Even though the temperature and concentration show no clear impact on the modification degree, they can cause changes in the surface hydroxyl population, which are thus not linked to the modification degree. Furthermore, the titania support is reduced during functionalization. This reduction dependents on the reaction temperature, the titania support and the chain length of the Grignard reactant. Similarly, this reduction is not linked to the modification degree.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000564205300003	Publication Date	2020-06-03
	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	5	Open Access	OpenAccess
	Notes	; The FWO (Fonds Wetenschappelijk Onderzoek) is gratefully acknowledged for the VITO-FWO grant of fellow Jeroen G. Van Dijck (11W9416N) and the financial support granted in project GO12712N. The E.U. is acknowledged for H.Y. Vincent Ching's H2020-MSCA-IF (grant number 792946, iSPY). Dileep Krishnan and Johan Verbeeck acknowledge funding from GOA project “solarpaint” of the University of Antwerp. ;			Approved	Most recent IF: 6.7; 2020 IF: 3.387
	Call Number	UA @ admin @ c:irua:169722			Serial	6712
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	Author	Bafekry, A.; Yagmurcukardes, M.; Shahrokhi, M.; Ghergherehchi, M.; Kim, D.; Mortazavi, B.
	Title	Electro-optical and mechanical properties of Zinc antimonide (ZnSb) monolayer and bilayer : a first-principles study			Type	A1 Journal article
	Year	2021	Publication	Applied Surface Science	Abbreviated Journal	Appl Surf Sci
	Volume	540	Issue	1	Pages	148289
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Latest synthesis of ZnSb monolayer, encouraged us to conduct density functional theory (DFT) simulations in order to study the structural, magnetic, electronic/optical and mechanical features of the sp2-hybridized honeycomb ZnSb monolayer (ML-ZnSb) and bilayer (BL-ZnSb). Our structural optimizations reveal that ML-ZnSb is an anisotropic hexagonal structure while BL-ZnSb is composed of shifted ZnSb layers which are covalently binded. ML-ZnSb is found to be a ferromagnetic metal, in contrast BL-ZnSb has a non-magnetic indirect band gap semiconducting ground state. For the in-plane polarization, first absorption peak of ML-ZnSb and BL-ZnSb confirm the absorbance of the light within the infrared domain wand visible range, respectively. Moreover, our results reveal that the layer-layer chemical bonding in BL-ZnSb significantly enhances the mechanical response of ML-ZnSb whose in-plane stiness is the smallest among all 2D materials (2DM). Notably, the strong in-plane anisotropy of ML-ZnSb in its stiness reduces in BL-ZnSb.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000599883200005	Publication Date	2020-11-09
	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	3.387	Times cited	1	Open Access	Not_Open_Access
	Notes	; This work was supported by the National Research Foundation of Korea (NRF) grant funded by the Korea government (MSIT) (NRF-2017R1A2B2011989). Computational resources were provided by the Flemish Supercomputer Center (VSC). M.Y. is supported by the Flemish Science Foundation (FWO-Vl) by a postdoctoral fellowship. B.M. and X. Z. appreciate the funding by the Deutsche Forschungsgemeinschaft (DFG, German Research Foundation) under Germanys Excellence Strategy within the Cluster of Excellence PhoenixD (EXC 2122, Project ID 390833453). ;			Approved	Most recent IF: 3.387
	Call Number	UA @ admin @ c:irua:174956			Serial	6688
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	Author	Helm, M.; Peeters, F.M.; de Rosa, F.; Colas, E.; Harbison, J.P.; Florez, L.T.
	Title	Infrared-spectroscopy of subbands, minibands, and donors in GaAs/AlGaAs superlattices			Type	A1 Journal article
	Year	1992	Publication	Surface science : a journal devoted to the physics and chemistry of interfaces T2 – 9TH INTERNATIONAL CONF ON THE ELECTRONIC PROPERTIES OF TWO-DIMENSIONAL, SYSTEMS ( EP2DS-9 ) / 5TH INTERNATIONAL CONF ON MODULATED SEMICONDUCTOR, STRUCTURES ( MSS-5 ), JUL	Abbreviated Journal	Surf Sci
	Volume	263	Issue	1-3	Pages	518-526
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	A far-infrared absorption study of electrons in lightly-doped GaAs/Al0.3Ga0.7As superlattices is presented. Both weakly and strongly coupled superlattices are investigated, and the difference between intersubband transitions and transitions between extended minibands is demonstrated. At low temperatures, the absorption spectra are dominated by donor transitions. The 1s-2p(z) transition, which is intimately related to the intersubband transition, is observed. All experimental data are compared to an envelope function calculation for the miniband structure and a variational calculation for the donor energies. Excellent agreement between experiment and theory is achieved.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Amsterdam	Editor
	Language		Wos	A1992HF18600104	Publication Date	2002-10-18
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0039-6028;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	1.925	Times cited	5	Open Access
	Notes				Approved	no
	Call Number	UA @ lucian @ c:irua:103055			Serial	1665
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	Author	Lok, J.G.S.; Geim, A.K.; Maan, J.C.; Marmorkos, I.; Peeters, F.M.; Mori, N.; Eaves, L.; McDonnell, P.; Henini, M.; Sakai, J.W.; Main, P.C.;
	Title	Resonant tunnelling through D- states			Type	A1 Journal article
	Year	1996	Publication	Surface science : a journal devoted to the physics and chemistry of interfaces T2 – 11th International Conference on the Electronic Properties of 2-Dimensional Systems (EP2DS XI), August 07-11, 1995, Univ. Nottingham, Nottingham, England	Abbreviated Journal	Surf Sci
	Volume	362	Issue	1-3	Pages	247-250
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	We have studied tunnelling through Si donors incorporated in the quantum well of double barrier resonant tunnelling devices. In addition to a resonance associated with the ground state of a single donor (1s level), a novel donor-related resonance at a smaller binding energy is observed in high magnetic fields where it becomes dominant over the Is resonance. We attribute this novel feature to a D-minus state of a shallow donor.
	Address
	Corporate Author				Thesis
	Publisher	Elsevier	Place of Publication	Amsterdam	Editor
	Language		Wos	A1996UZ03300061	Publication Date	2002-07-26
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0039-6028;	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor	1.925	Times cited		Open Access
	Notes				Approved	INSTRUMENTS & INSTRUMENTATION 31/56 Q3 # NUCLEAR SCIENCE & TECHNOLOGY 9/32 Q2 # PHYSICS, PARTICLES & FIELDS 24/28 Q4 # SPECTROSCOPY 28/43 Q3 #
	Call Number	UA @ lucian @ c:irua:95892			Serial	2895
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	Author	Vanhellemont, J.; Maes, H.E.; Schaekers, M.; Armigliato, A.; Cerva, H.; Cullis, A.; de Sande, J.; Dinges, H.; Hallais, J.; Nayar, V.; Pickering, C.; Stehlé, J.L.; Van Landuyt, J.; Walker, C.; Werner, H.; Salieri, P.;
	Title	Round-robin investigation of silicon-oxide on silicon reference materials for ellipsometry			Type	A1 Journal article
	Year	1993	Publication	Applied surface science T2 – SYMP ON DIAGNOSTIC TECHNIQUES FOR SEMICONDUCTOR MATERIALS ANALYSIS AND, FABRICATION PROCESS CONTROL, AT THE 1992 SPRING CONF OF THE EUROPEAN, MATERIALS RESEARCH SOC, JUN 02-05, 1992, STRASBOURG, FRANCE	Abbreviated Journal	Appl Surf Sci
	Volume	63	Issue	1-4	Pages	45-51
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	The main results and conclusions are presented of a round robin study of silicon oxide on silicon reference samples for ellipsometry. The oxide films with nominal thicknesses of 10, 50 and 120 nm are grown by thermal oxidation. The oxide film thicknesses have been determined by single wavelength ellipsometry (SWE), by spectroscopic ellipsometry (SE) and by cross-sectional conventional and high-resolution transmission electron microscopy (TEM and HREM) in different laboratories. The main conclusions are that special precautions have to be taken in order to use TEM as a reliable thickness measurement technique; that single wavelength ellipsometry can be used with great accuracy and reproducibility for the 50 and 120 nm film thicknesses but that it shows some inherent problems for the 10 nm films; and that spectroscopic ellipsometry showed for all film thicknesses an accuracy and reproducibility which is clearly superior to that of SWE.
	Address
	Corporate Author				Thesis
	Publisher	Elsevier science bv	Place of Publication	Amsterdam	Editor
	Language		Wos	A1993KF03400009	Publication Date	2002-10-16
	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	2.711	Times cited	13	Open Access
	Notes				Approved
	Call Number	UA @ lucian @ c:irua:104539			Serial	2932
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	Author	Aichele, T.; Robin, I.-C.; Bougerol, C.; André, R.; Tatarenko, S.; Van Tendeloo, G.
	Title	CdSe quantum dot formation induced by amorphous Se			Type	A1 Journal article
	Year	2007	Publication	Surface science : a journal devoted to the physics and chemistry of interfaces T2 – International Conference on NANO-Structures Self Assembling, JUL 02-06, 2006, Aix en Provence, FRANCE	Abbreviated Journal	Surf Sci
	Volume	601	Issue	13	Pages	2664-2666
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	The mechanism allowing the transition from a two-dimensional strained layer of CdSe on ZnSe to self-assembled islands induced by the use of amorphous selenium is still not fully understood. For a better understanding, atomic force microscopy and transmission electron microscopy studies were performed on CdSe films with a thickness close to that for quantum dot formation. Below this thickness, the sample surface results in undulations along the [110] crystal direction, while few quantum dots are situated in the wave valleys. Plan view transmission electron microscopy studies reveal a strong anisotropy of the islands and show that the Se desorption conditions are crucial. (C) 2006 Elsevier B.V. All rights reserved.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Amsterdam	Editor
	Language		Wos	000248030100027	Publication Date	2006-12-22
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0039-6028;	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor	2.062	Times cited		Open Access
	Notes				Approved	Most recent IF: 2.062; 2007 IF: 1.855
	Call Number	UA @ lucian @ c:irua:102668			Serial	304
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	Author	Bittencourt, C.; Felten, A.; Douhard, B.; Colomer, J.-F.; Van Tendeloo, G.; Drube, W.; Ghijsen, J.; Pireaux, J.-J.
	Title	Metallic nanoparticles on plasma treated carbon nanotubes : $Nano²hybrids$			Type	A1 Journal article
	Year	2007	Publication	Surface science : a journal devoted to the physics and chemistry of interfaces T2 – International Conference on NANO-Structures Self Assembling, JUL 02-06, 2006, Aix en Provence, FRANCE	Abbreviated Journal	Surf Sci
	Volume	601	Issue	13	Pages	2800-2804
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	Multi-wall carbon nanotubes (MWCNTs) were decorated with metal clusters by thermal evaporation. Transmission electron microscopy (TEM) shows that the nature and extent of metal coverage can be varied by plasma treating the MWCNT surface. The metal clusters on oxygen plasma treated arc-discharge MWCNTs have a more dense distribution than the clusters evaporated on as-synthesized are-discharge MWCNTs. In contrast, the plasma treatment did not affect the cluster distribution on CVD MWCNTs. Analyses of the valence band and the core levels by X-ray photoelectron spectroscopy suggest poor charge transfer between gold clusters and MWCNTs; on the contrary suggest good charge transfer between Ni clusters and MWCNTs. (c) 2007 Elsevier B. V. All rights reserved.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Amsterdam	Editor
	Language		Wos	000248030100055	Publication Date	2006-12-21
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0039-6028;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.062	Times cited	44	Open Access
	Notes	Pai-V 1			Approved	Most recent IF: 2.062; 2007 IF: 1.855
	Call Number	UA @ lucian @ c:irua:102663			Serial	2011
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	Author	de Mondt, R.; Adriaensen, L.; Vangaever, F.; Lenaerts, J.; van Vaeck, L.; Gijbels, R.
	Title	Empirical evaluation of metal deposition for the analysis of organic compounds with static secondary ion mass spectrometry (S-SIMS)			Type	A1 Journal article
	Year	2006	Publication	Applied surface science	Abbreviated Journal	Appl Surf Sci
	Volume	252	Issue	19	Pages	6652-6655
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Amsterdam	Editor
	Language		Wos	000240609900063	Publication Date	2006-05-05
	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	3.387	Times cited	9	Open Access
	Notes				Approved	Most recent IF: 3.387; 2006 IF: 1.436
	Call Number	UA @ lucian @ c:irua:58812			Serial	1034
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	Author	Adriaensen, L.; Vangaever, F.; Lenaerts, J.; Gijbels, R.
	Title	S-SIMS and MetA-SIMS study of organic additives in thin polymer coatings			Type	A1 Journal article
	Year	2006	Publication	Applied surface science	Abbreviated Journal	Appl Surf Sci
	Volume	252	Issue	19	Pages	6628-6631
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Amsterdam	Editor
	Language		Wos	000240609900057	Publication Date	2006-06-20
	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	3.387	Times cited	3	Open Access
	Notes				Approved	Most recent IF: 3.387; 2006 IF: 1.436
	Call Number	UA @ lucian @ c:irua:60083			Serial	2937
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	Author	Aydin, H.; Bacaksiz, C.; Yagmurcukardes, N.; Karakaya, C.; Mermer, O.; Can, M.; Senger, R.T.; Sahin, H.; Selamet, Y.
	Title	Experimental and computational investigation of graphene/SAMs/n-Si Schottky diodes			Type	A1 Journal article
	Year	2018	Publication	Applied Surface Science	Abbreviated Journal	Appl Surf Sci
	Volume	428	Issue	428	Pages	1010-1017
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	We have investigated the effect of two different self-assembled monolayers (SAMs) on electrical characteristics of bilayer graphene (BLG)/n-Si Schottky diodes. Novel 4“bis(diphenylamino)-1, 1':3”-terpheny1-5' carboxylic acids (TPA) and 4,4-di-9H-carbazol-9-y1-1,1':3'1'-terpheny1-5' carboxylic acid (CAR) aromatic SAMs have been used to modify n-Si surfaces. Cyclic voltammetry (CV) and Kelvin probe force microscopy (KPFM) results have been evaluated to verify the modification of n-Si surface. The current-voltage (I-V) characteristics of bare and SAMs modified devices show rectification behaviour verifying a Schottky junction at the interface. The ideality factors (n) from ln(I)-V dependences were determined as 2.13,1.96 and 2.07 for BLG/n-Si, BLG/TPA/n-Si and BLG/CAR/n-Si Schottky diodes, respectively. In addition, Schottky barrier height (SBH) and series resistance (Rs) of SAMs modified diodes were decreased compared to bare diode due to the formation of a compatible interface between graphene and Si as well as n-n interaction between aromatic SAMs and graphene. The CAR-based device exhibits better diode characteristic compared to the TPA-based device. Computational simulations show that the BLG/CAR system exhibits smaller energy-level-differences than the BLG/TPA, which supports the experimental findings of a lower Schottky barrier and series resistance in BLG/CAR diode. (C) 2017 Elsevier B.V. All rights reserved.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Amsterdam	Editor
	Language		Wos	000415227000128	Publication Date	2017-09-29
	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	3.387	Times cited	2	Open Access
	Notes	; This work was supported by TUBITAK (The Scientific and Technical Research Council of Turkey) with project number 112T946. We also thank AQuReC (Applied Quantum Research Center) for Raman measurements. Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure). H.S. acknowledges support from Bilim Akademisi The Science Academy, Turkey under the BAGEP program. ;			Approved	Most recent IF: 3.387
	Call Number	UA @ lucian @ c:irua:154608UA @ admin @ c:irua:154608			Serial	5101
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	Author	Nematollahi, P.; Neyts, E.C.
	Title	A comparative DFT study on CO oxidation reaction over Si-doped BC2N nanosheet and nanotube			Type	A1 Journal article
	Year	2018	Publication	Applied surface science	Abbreviated Journal	Appl Surf Sci
	Volume	439	Issue	439	Pages	934-945
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	In this study, we performed density functional theory (DFT) calculations to investigate different reaction mechanisms of CO oxidation catalyzed by the Si atom embedded defective BC2N nanostructures as well as the analysis of the structural and electronic properties. The structures of all the complexes are optimized and characterized by frequency calculations at the M062X/6-31G* computational level. Also, The electronic structures and thermodynamic parameters of adsorbed CO and O-2 molecules over Si-doped BC2N nanostructures are examined in detail. Moreover, to investigate the curvature effect on the CO oxidation reaction, all the adsorption and CO oxidation reactions on a finite-sized armchair (6,6) Si-BC2NNT are also studied. Our results indicate that there can be two possible pathways for the CO oxidation with O-2 molecule: O-2(g) + CO(g) -> O-2(ads) + CO(ads) -> CO2(g) + O-(ads) and O-(ads) + CO(g) -> CO2(g). The first reaction proceeds via the Langmuir-Hinshelwood (LH) mechanism while the second goes through the Eley-Rideal (ER) mechanism. On the other hand, by increasing the tube diameter, the energy barrier increases due to the strong adsorption energy of the O-2 molecule which is related to its dissociation over the tube surface. Our calculations indicate that the two step energy barrier of the oxidation reaction over Si-BC2NNS is less than that over the Si-BC2NNT. Hence, Si-BC2NNS may serve as an efficient and highly activated substrate to CO oxidation rather than (4,4) Si-BC2NNT. (C) 2018 Elsevier B.V. All rights reserved.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Amsterdam	Editor
	Language		Wos	000427457100112	Publication Date	2018-01-08
	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	3.387	Times cited	8	Open Access	Not_Open_Access
	Notes				Approved	Most recent IF: 3.387
	Call Number	UA @ lucian @ c:irua:150745			Serial	4960
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	Author	Sathiyamoorthy, S.; Girijakumari, G.; Kannan, P.; Venugopal, K.; Thiruvottriyur Shanmugam, S.; Veluswamy, P.; De Wael, K.; Ikeda, H.
	Title	Tailoring the functional properties of polyurethane foam with dispersions of carbon nanofiber for power generator applications			Type	A1 Journal article
	Year	2018	Publication	Applied surface science	Abbreviated Journal	Appl Surf Sci
	Volume	449	Issue	449	Pages	507-513
	Keywords	A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
	Abstract	To produce effective thermoelectric nanocomposites, carbon nanofibers (CNF) incorporated polyurethane (PU) foams with nanocomposites are prepared via in-situ polymerization method to create a synergy that would produce a high thermopower. The formation mechanism of foams, the reaction kinetics, and the physical properties such as density and water absorption studied before and after CNF incorporation. The microscopy images showed a uniform dispersion of CNF in the PU matrix of the prepared foams. Spectroscopic studies such as X-ray photoelectron and laser Raman spectroscopy suggested the existence of a tight intermolecular binding interaction between the carbon nanofibers and the PU matrix in the prepared composite foams. It found that the thermopower is directly dependent on the concentration of carbon nanofiber since, with rising concentration of 1%3%, the coefficient values increased from 1.2 μV/K to 11.9 μV/K respectively, a value higher than that of earlier report. This unique nanocomposite offers a new opportunity to recycle waste heat in portable/wearable electronics and other applications, which will broaden the development of low weight and mechanical flexibility.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000438025400064	Publication Date	2018-02-06
	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	3.387	Times cited	4	Open Access
	Notes	; ;			Approved	Most recent IF: 3.387
	Call Number	UA @ admin @ c:irua:151287			Serial	5868
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	Author	Nematollahi, P.; Neyts, E.C.
	Title	Direct methane conversion to methanol on M and MN₄ embedded graphene (M = Ni and Si): a comparative DFT study			Type	A1 Journal article
	Year	2019	Publication	Applied surface science	Abbreviated Journal	Appl Surf Sci
	Volume	496	Issue	496	Pages	143618
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	The ever increasing global production and dispersion of methane requires novel chemistry to transform it into easily condensable energy carriers that can be integrated into the chemical infrastructure. In this context, single atom catalysts have attracted considerable interest due to their outstanding catalytic activity. We here use density functional theory (DFT) computations to compare the reaction and activation energies of M and MN4 embedded graphene (M = Ni and Si) on the methane-to-methanol conversion near room temperature. Thermodynamically, conversion of methane to methanol is energetically favorable at ambient conditions. Both singlet and triplet spin state of the studied systems are considered in all of the calculations. The DFT results show that the barriers are significantly lower when the complexes are in the triplet state than in the singlet state. In particular, Si-G with the preferred spin multiplicity of triplet seems to be viable catalysts for methane oxidation thanks to the corresponding lower energy barriers and higher stability of the obtained configurations. Our results provide insights into the nature of methane conversion and may serve as guidance for fabricating cost-effective graphene-based single atom catalysts.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000488957400004	Publication Date	2019-08-12
	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	3.387	Times cited	2	Open Access
	Notes				Approved	Most recent IF: 3.387
	Call Number	UA @ admin @ c:irua:163695			Serial	6294
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	Author	Nematollahi, P.; Esrafili, M.D.; Neyts, E.C.
	Title	The role of healed N-vacancy defective BC₂N sheet and nanotube by NO molecule in oxidation of NO and CO gas molecules			Type	A1 Journal article
	Year	2018	Publication	Surface science : a journal devoted to the physics and chemistry of interfaces	Abbreviated Journal	Surf Sci
	Volume	672-673	Issue	672-673	Pages	39-46
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	In this study, the healing of N-vacancy boron carbonitride nanosheet (NV-BC2NNS) and nanotube (NV-BC2NNT) by NO molecule is studied by means of density functional theory calculations. Two different N-vacancies are considered in each of these structures in which the vacancy site is surrounded by either three B-atoms (NB) or by two B- and one C-atom (NBC). By means of the healed BC2NNS and BC2NNT as a support, the removal of two toxic gas molecules (NO and CO) are applicable. It should be noted that the obtained energy barriers of both healing and oxidizing processes are significantly lower than those of graphene, carbon nanotubes or boron nitride nanostructures. Also, at the end of the oxidation process, the pure BC2NNS or BC2NNT is obtained without any additional defects. Therefore, by using this method, we can considerably purify the defective BC2NNS/BC2NNT. Moreover, according to the thermochemistry calculations we can further confirm that the healing process of the NV-BC2NNS and NV-BC2NNT by NO are feasible at room temperature. So, we can claim that this study could be very helpful in both purifying the defective BC2NNS/BC2NNT while in the same effort removing toxic NO and CO gases.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Amsterdam	Editor
	Language		Wos	000432614700007	Publication Date	2018-03-08
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0039-6028	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.062	Times cited	1	Open Access	OpenAccess
	Notes				Approved	Most recent IF: 2.062
	Call Number	UA @ lucian @ c:irua:151478			Serial	5044
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