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	Author	Walter, A.L.; Sahin, H.; Jeon, K.J.; Bostwick, A.; Horzum, S.; Koch, R.; Speck, F.; Ostler, M.; Nagel, P.; Merz, M.; Schupler, S.; Moreschini, L.; Chang, Y.J.; Seyller, T.; Peeters, F.M.; Horn, K.; Rotenberg, E.;
	Title	Luminescence, patterned metallic regions, and photon-mediated electronic changes in single-sided fluorinated graphene sheets			Type	A1 Journal article
	Year	2014	Publication	ACS nano	Abbreviated Journal	Acs Nano
	Volume	8	Issue	8	Pages	7801-7808
	Keywords	A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
	Abstract	Single-sided fluorination has been predicted to open an electronic band gap in graphene and to exhibit unique electronic and magnetic properties; however, this has not been substantiated by experimental reports. Our comprehensive experimental and theoretical study of this material on a SiC(0001) substrate shows that single-sided fluorographene exhibits two phases, a stable one with a band gap of similar to 6 eV and a metastable one, induced by UV irradiation, with a band gap of similar to 2.5 eV. The metastable structure, which reverts to the stable “ground-state” phase upon annealing under emission of blue light, in our view is induced by defect states, based on the observation of a nondispersive electronic state at the top of the valence band, not unlike that found in organic molecular layers. Our structural data show that the stable C2F ground state has a “boat” structure, in agreement with our X-ray magnetic circular dichroism data, which show the absence of an ordered magnetic phase. A high flux of UV or X-ray photons removes the fluorine atoms, demonstrating the possibility of lithographically patterning conducting regions into an otherwise semiconducting 2D material.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000340992300025	Publication Date	2014-08-09
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1936-0851;1936-086X;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	13.942	Times cited	23	Open Access
	Notes				Approved	Most recent IF: 13.942; 2014 IF: 12.881
	Call Number	UA @ lucian @ c:irua:119263			Serial	1857
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	Author	Xu, P.; Dong, L.; Neek-Amal, M.; Ackerman, M.L.; Yu, J.; Barber, S.D.; Schoelz, J.K.; Qi, D.; Xu, F.; Thibado, P.M.; Peeters, F.M.;
	Title	Self-organized platinum nanoparticles on freestanding graphene			Type	A1 Journal article
	Year	2014	Publication	ACS nano	Abbreviated Journal	Acs Nano
	Volume	8	Issue	3	Pages	2697-2703
	Keywords	A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
	Abstract	Freestanding graphene membranes were successfully functionalized with platinum nanoparticles (Pt NPs). High-resolution transmission electron microscopy revealed a homogeneous distribution of single-crystal Pt NPs that tend to exhibit a preferred orientation. Unexpectedly, the NPs were also found to be partially exposed to the vacuum with the top Pt surface raised above the graphene substrate, as deduced from atomic-scale scanning tunneling microscopy images and detailed molecular dynamics simulations. Local strain accumulation during the growth process is thought to be the origin of the NP self-organization. These findings are expected to shape future approaches in developing Pt NP catalysts for fuel cells as well as NP-functionalized graphene-based high-performance electronics.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000333539400085	Publication Date	2014-02-05
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1936-0851;1936-086X;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	13.942	Times cited	38	Open Access
	Notes	; M.N.A. acknowledges financial support by the EU-Marie Curie IIF postdoc Fellowship/299855. F.M.P. acknowledges financial support by the ESF-EuroGRAPHENE project CONGRAN, the Flemish Science Foundation (FWO-VI), and the Methusalem Foundation of the Flemish Government. L.D. acknowledges financial support by the Taishan Overseas Scholar program (tshw20091005), the International Science & Technology Cooperation Program of China (2014DFA60150), the National Natural Science Foundation of China (51172113), the Shandong Natural Science Foundation (JQ201118), the Qingdao Municipal Science and Technology Commission (12-1-4-136-hz), and the National Science Foundation (DMR-0821159). P.M.T. is thankful for the financial support of the Office of Naval Research under Grant No. N00014-10-1-0181 and the National Science Foundation under Grant No. DMR-0855358. ;			Approved	Most recent IF: 13.942; 2014 IF: 12.881
	Call Number	UA @ lucian @ c:irua:116881			Serial	2978
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	Author	Zarenia, M.; Pereira, J.M.; Peeters, F.M.; Farias, G.A.
	Title	Electrostatically confined quantum rings in bilayer graphene			Type	A1 Journal article
	Year	2009	Publication	Nano letters	Abbreviated Journal	Nano Lett
	Volume	9	Issue	12	Pages	4088-4092
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	We propose a new system where electron and hole states are electrostatically confined into a quantum ring in bilayer graphene. These structures can be created by tuning the gap of the graphene bilayer using nanostructured gates or by position-dependent doping. The energy levels have a magnetic field (B0) dependence that is strikingly distinct from that of usual semiconductor quantum rings. In particular, the eigenvalues are not invariant under a B0 ¨ −B0 transformation and, for a fixed total angular momentum index m, their field dependence is not parabolic, but displays two minima separated by a saddle point. The spectra also display several anticrossings, which arise due to the overlap of gate-confined and magnetically confined states.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Washington	Editor
	Language		Wos	000272395400023	Publication Date	2009-08-25
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1530-6984;1530-6992;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	12.712	Times cited	42	Open Access
	Notes				Approved	Most recent IF: 12.712; 2009 IF: 9.991
	Call Number	UA @ lucian @ c:irua:80318			Serial	1024
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	Author	Peelaers, H.; Partoens, B.; Peeters, F.M.
	Title	Phonon band structure of Si nanowires: a stability analysis			Type	A1 Journal article
	Year	2009	Publication	Nano letters	Abbreviated Journal	Nano Lett
	Volume	9	Issue	1	Pages	107-111
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	We present full ab initio calculations of the phonon band structure of thin Si nanowires oriented along the [110] direction. Using these phonon dispersion relations, we investigate the structural stability of these wires. We found that all studied wires were stable also when doped with either B or P, if the unit cell was taken sufficiently large along the wire axis. The evolution of the phonon dispersion relations and of the sound velocities with respect to the wire diameters is discussed. Softening is observed for acoustic modes and hardening for optical phonon modes with increasing wire diameters.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Washington	Editor
	Language		Wos	000262519100020	Publication Date	2008-12-03
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1530-6984;1530-6992;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	12.712	Times cited	51	Open Access
	Notes				Approved	Most recent IF: 12.712; 2009 IF: 9.991
	Call Number	UA @ lucian @ c:irua:76022			Serial	2601
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	Author	Földi, P.; Kálmán, O.; Benedict, M.G.; Peeters, F.M.
	Title	Networks of quantum nanorings : programmable spintronic devices			Type	A1 Journal article
	Year	2008	Publication	Nano letters	Abbreviated Journal	Nano Lett
	Volume	8	Issue	8	Pages	2556-2558
	Keywords	A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
	Abstract	An array of quantum rings with local (ring by ring) modulation of the spin orbit interaction (SOI) can lead to novel effects in spin state transformation of electrons. It is shown that already small (3 x 3, 5 x 5) networks are remarkably versatile from this point of view: Working in a given network geometry, the input current can be directed to any of the output ports, simply by changing the SOI strengths by external gate voltages. Additionally, the same network with different SOI strengths can be completely analogous to the Stern-Gerlach device, exhibiting spatial-spin entanglement.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Washington	Editor
	Language		Wos	000258440700077	Publication Date	2008-07-22
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1530-6984;1530-6992;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	12.712	Times cited	76	Open Access
	Notes				Approved	Most recent IF: 12.712; 2008 IF: 10.371
	Call Number	UA @ lucian @ c:irua:102609			Serial	2294
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	Author	Yang, S.; Wang, C.; Sahin, H.; Chen, H.; Li, Y.; Li, S.S.; Suslu, A.; Peeters, F.M.; Liu, Q.; Li, J.; Tongay, S.;
	Title	Tuning the optical, magnetic, and electrical properties of ReSe₂ by nanoscale strain engineering			Type	A1 Journal article
	Year	2015	Publication	Nano letters	Abbreviated Journal	Nano Lett
	Volume	15	Issue	15	Pages	1660-1666
	Keywords	A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
	Abstract	Creating materials with ultimate control over their physical properties is vital for a wide range of applications. From a traditional materials design perspective, this task often requires precise control over the atomic composition and structure. However, owing to their mechanical properties, low-dimensional layered materials can actually withstand a significant amount of strain and thus sustain elastic deformations before fracture. This, in return, presents a unique technique for tuning their physical properties by strain engineering. Here, we find that local strain induced on ReSe2, a new member of the transition metal dichalcogenides family, greatly changes its magnetic, optical, and electrical properties. Local strain induced by generation of wrinkle (1) modulates the optical gap as evidenced by red-shifted photoluminescence peak, (2) enhances light emission, (3) induces magnetism, and (4) modulates the electrical properties. The results not only allow us to create materials with vastly different properties at the nanoscale, but also enable a wide range of applications based on 2D materials, including strain sensors, stretchable electrodes, flexible field-effect transistors, artificial-muscle actuators, solar cells, and other spintronic, electromechanical, piezoelectric, photonic devices.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Washington	Editor
	Language		Wos	000351188000033	Publication Date	2015-02-02
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1530-6984;1530-6992;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	12.712	Times cited	314	Open Access
	Notes	; This work is supported by Arizona State University, Research Seeding Program, the National Natural Science Foundation of China (91233120), and the National Basic Research Program of China (2011CB921901). Q., Liu acknowledges the support to this work by NSFC (10974037), NBRPC (2010CB934102), and the CAS Strategy Pilot program (XDA 09020300). S. Yang acknowledges financial support from China Postdoctoral Science Foundation (No. 2013M540127). ;			Approved	Most recent IF: 12.712; 2015 IF: 13.592
	Call Number	c:irua:125480			Serial	3758
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	Author	Milton Pereira, J.; Vasilopoulos, P.; Peeters, F.M.
	Title	Tunable quantum dots in bilayer graphene			Type	A1 Journal article
	Year	2007	Publication	Nano letters	Abbreviated Journal	Nano Lett
	Volume	7	Issue	4	Pages	946-949
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Washington	Editor
	Language		Wos	000245600500017	Publication Date	2007-03-13
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1530-6984;1530-6992;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	12.712	Times cited	167	Open Access
	Notes				Approved	Most recent IF: 12.712; 2007 IF: 9.627
	Call Number	UA @ lucian @ c:irua:64118			Serial	3745
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	Author	Peelaers, H.; Partoens, B.; Peeters, F.M.
	Title	Formation and segregation energies of B and P doped and BP codoped silicon nanowires			Type	A1 Journal article
	Year	2006	Publication	Nano letters	Abbreviated Journal	Nano Lett
	Volume	6	Issue	12	Pages	2781-2784
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Washington	Editor
	Language		Wos	000242786500026	Publication Date	2006-11-02
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1530-6984;1530-6992;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	12.712	Times cited	94	Open Access
	Notes				Approved	Most recent IF: 12.712; 2006 IF: 9.960
	Call Number	UA @ lucian @ c:irua:62381			Serial	1248
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	Author	Galvan Moya, J.E.; Nelissen, K.; Peeters, F.M.
	Title	Structural ordering of self-assembled clusters with competing interactions : transition from faceted to spherical clusters			Type	A1 Journal article
	Year	2015	Publication	Langmuir: the ACS journal of surfaces and colloids	Abbreviated Journal	Langmuir
	Volume	31	Issue	31	Pages	917-924
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	The self-assembly of nanoparticles into clusters and the effect of the different parameters of the competing interaction potential on it are investigated. For a small number of particles, the structural organization of the clusters is almost unaffected by the attractive part of the potential, and for an intermediate number of particles the configuration strongly depends on the strength of it. The cluster size is controlled by the range of the interaction potential, and the structural arrangement is guided by the strength of the potential: i.e., the self-assembled cluster transforms from a faceted configuration at low strength to a spherical shell-like structure at high strength. Nonmonotonic behavior of the cluster size is found by increasing the interaction range. An approximate analytical expression is obtained that predicts the smallest cluster for a specific set of potential parameters. A Mendeleev-like table is constructed for different values of the strength and range of the attractive part of the potential in order to understand the structural ordering of the ground-state configuration of the self-assembled clusters.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Washington, D.C.	Editor
	Language		Wos	000348689700005	Publication Date	2014-12-30
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0743-7463;1520-5827;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.833	Times cited	4	Open Access
	Notes	; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem programme of the Flemish government. Computational resources were provided by the HPC infrastructure of the University of Antwerp (CalcUA), a division of the Flemish Supercomputer Center (VSC). ;			Approved	Most recent IF: 3.833; 2015 IF: 4.457
	Call Number	c:irua:125292			Serial	3243
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	Author	Wendelen, W.; Dzhurakhalov, A.A.; Peeters, F.M.; Bogaerts, A.
	Title	Combined molecular dynamics: continuum study of phase transitions in bulk metals under ultrashort pulsed laser irradiation			Type	A1 Journal article
	Year	2010	Publication	The journal of physical chemistry: C : nanomaterials and interfaces	Abbreviated Journal	J Phys Chem C
	Volume	114	Issue	12	Pages	5652-5660
	Keywords	A1 Journal article; Integrated Molecular Plant Physiology Research (IMPRES); Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	The phase transition processes induced by ultrashort, 100 fs pulsed laser irradiation of Au, Cu, and Ni are studied by means of a combined atomistic-continuum approach. A moderately low absorbed laser fluence range, from 200 to 600 J/m2 is considered to study phase transitions by means of a local and a nonlocal order parameter. At low laser fluences, the occurrence of layer-by-layer evaporation has been observed, which suggests a direct solid to vapor transition. The calculated amount of molten material remains very limited under the conditions studied, especially for Ni. Therefore, our results show that a kinetic equation that describes a direct solid to vapor transition might be the best approach to model laser-induced phase transitions by continuum models. Furthermore, the results provide more insight into the applicability of analytical superheating theories that were implemented in continuum models and help the understanding of nonequilibrium phase transitions.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Washington, D.C.	Editor
	Language		Wos	000275855600044	Publication Date	2010-01-26
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1932-7447;1932-7455;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.536	Times cited	2	Open Access
	Notes	; A.D. gratefully acknowledges Professor M. Hot (ULB, Brussels) for the basic MD-code that was modified further for the laser-induced melting processes. W.W, and A.D. are thankful to Professor L.V. Zhigilei for useful discussions and advices. The calculations were performed on the CALCUA computing facility of the University of Antwerp. This work was supported by the Belgian Science Policy (IAP). ;			Approved	Most recent IF: 4.536; 2010 IF: 4.524
	Call Number	UA @ lucian @ c:irua:81391			Serial	402
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	Author	Esfahani; Leenaerts, O.; Sahin, H.; Partoens, B.; Peeters, F.M.
	Title	Structural transitions in monolayer MOS₂ by lithium adsorption			Type	A1 Journal article
	Year	2015	Publication	The journal of physical chemistry: C : nanomaterials and interfaces	Abbreviated Journal	J Phys Chem C
	Volume	119	Issue	119	Pages	10602-10609
	Keywords	A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
	Abstract	Based on first-principles calculations, we study the structural stability of the H and T phases of monolayer MoS2 upon Li doping. Our calculations demonstrate that it is possible to stabilize a distorted T phase of MoS2 over the H phase through adsorption of Li atoms on the MoS2 surface. Through molecular dynamics and phonon calculations, we show that the T phase of MoS2 is dynamically unstable and undergoes considerable distortions. The type of distortion depends on the concentration of adsorbed Li atoms and changes from zigzag-like to diamond-like when increasing the Li doping. There exists a substantial energy barrier to transform the stable H phase to the distorted T phases, which is considerably reduced by increasing the concentration of Li atoms. We show that it is necessary that the Li atoms adsorb on both sides of the MoS2 monolayer to reduce the barrier sufficiently. Two processes are examined that allow for such two-sided adsorption, namely, penetration through the MoS2 layer and diffusion over the MoS2 surface. We show that while there is only a small barrier of 0.24 eV for surface diffusion, the amount of energy needed to pass through a pure MoS2 layer is of the order of similar or equal to 2 eV. However, when the MoS2 layer is covered with Li atoms the amount of energy that Li atoms should gain to penetrate the layer is drastically reduced and penetration becomes feasible.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Washington, D.C.	Editor
	Language		Wos	000354912200051	Publication Date	2015-04-07
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1932-7447;1932-7455;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.536	Times cited	96	Open Access
	Notes	; This work was supported by the Fonds Wetenschappelijk Onderzoek (FWO-Vl) and the Methusalem program of the Flemish government. H. S is supported by an FWO Pegasus-Long Marie Curie fellowship. The computational resources and services 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: 4.536; 2015 IF: 4.772
	Call Number	c:irua:126409			Serial	3270
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	Author	Singh, S.K.; Costamagna, S.; Neek-Amal, M.; Peeters, F.M.
	Title	Melting of partially fluorinated graphene : from detachment of fluorine atoms to large defects and random coils			Type	A1 Journal article
	Year	2014	Publication	The journal of physical chemistry: C : nanomaterials and interfaces	Abbreviated Journal	J Phys Chem C
	Volume	118	Issue	8	Pages	4460-4464
	Keywords	A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
	Abstract	The melting of fluorographene is very unusual and depends strongly on the degree of fluorination. For temperatures below 1000 K, fully fluorinated graphene (FFG) is thermomechanically more stable than graphene but at T-m approximate to 2800 K FFG transits to random coils which is almost 2 times lower than the melting temperature of graphene, i.e., 5300 K. For fluorinated graphene up to 30% ripples causes detachment of individual F-atoms around 2000 K, while for 40%-60% fluorination large defects are formed beyond 1500 K and beyond 60% of fluorination F-atoms remain bonded to graphene until melting. The results agree with recent experiments on the dependence of the reversibility of the fluorination process on the percentage of fluorination.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Washington, D.C.	Editor
	Language		Wos	000332188100069	Publication Date	2014-01-22
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1932-7447; 1932-7455	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.536	Times cited	16	Open Access
	Notes	; This work was supported by the EU-Marie Curie IIF postdoc Fellowship/299855 (for M.N.-A.), the ESF-Eurographene project CONGRAN, and the Flemish Science Foundation (FWO-VI). Financial support from the Collaborative program MINCyT (Argentina)-FWO(Belgium) is also acknowledged. ;			Approved	Most recent IF: 4.536; 2014 IF: 4.772
	Call Number	UA @ lucian @ c:irua:128874			Serial	4600
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	Author	Neek-Amal, M.; Beheshtian, J.; Sadeghi, A.; Michel, K.H.; Peeters, F.M.
	Title	Boron nitride mono layer : a strain-tunable nanosensor			Type	A1 Journal article
	Year	2013	Publication	The journal of physical chemistry: C : nanomaterials and interfaces	Abbreviated Journal	J Phys Chem C
	Volume	117	Issue	25	Pages	13261-13267
	Keywords	A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
	Abstract	The influence of triaxial in-plane strain on the electronic properties of a hexagonal boron-nitride sheet is investigated using density functional theory. Different from graphene, the triaxial strain localizes the molecular orbitals of the boron-nitride flake in its center depending on the direction of the applied strain. The proposed technique for localizing the molecular orbitals that are close to the Fermi level in the center of boron nitride flakes can be used to actualize engineered nanosensors, for instance, to selectively detect gas molecules. We show that the central part of the strained flake adsorbs polar molecules more strongly as compared with an unstrained sheet.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Washington, D.C.	Editor
	Language		Wos	000321236400041	Publication Date	2013-06-03
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1932-7447;1932-7455;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.536	Times cited	38	Open Access
	Notes	; This work was supported by the EU-Marie Curie IIF postdoc Fellowship/299855 (for M.N.-A.), the ESF EuroGRAPHENE project CONGRAN, the Flemish Science Foundation (FWO-VI), and the Methusalem Funding of the Flemish government. AS. would like to thank the Universiteit Antwerpen for its hospitality. ;			Approved	Most recent IF: 4.536; 2013 IF: 4.835
	Call Number	UA @ lucian @ c:irua:109829			Serial	249
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	Author	Sivek, J.; Leenaerts, O.; Partoens, B.; Peeters, F.M.
	Title	First-principles investigation of bilayer fluorographene			Type	A1 Journal article
	Year	2012	Publication	The journal of physical chemistry: C : nanomaterials and interfaces	Abbreviated Journal	J Phys Chem C
	Volume	116	Issue	36	Pages	19240-19245
	Keywords	A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
	Abstract	Ab initio calculations within the density functional theory formalism are performed to investigate the stability and electronic properties of fluorinated bilayer graphene (bilayer fluorographene). A comparison is made to previously investigated graphane, bilayer graphane, and fluorographene. Bilayer fluorographene is found to be a much more stable material than bilayer graphane. Its electronic band structure is similar to that of monolayer fluorographene, but its electronic band gap is significantly larger (about 1 eV). We also calculate the effective masses around the Gamma-point for fluorographene and bilayer fluorographene and find that they are isotropic, in contrast to earlier reports. Furthermore, it is found that bilayer fluorographene is almost as strong as graphene, as its 2D Young's modulus is approximately 300 N m(-1).
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Washington, D.C.	Editor
	Language		Wos	000308631300022	Publication Date	2012-08-21
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1932-7447;1932-7455;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.536	Times cited	39	Open Access
	Notes	; This work is supported by the ESF-Eurocores program EuroGRAPHENE (project CONERAN) and the Flemish Science Foundation (FWO-V1). ;			Approved	Most recent IF: 4.536; 2012 IF: 4.814
	Call Number	UA @ lucian @ c:irua:101842			Serial	1211
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	Author	de Oliveira, E.L.; Albuquerque, E.L.; de Sousa, J.S.; Farias, G.A.; Peeters, F.M.
	Title	Configuration-interaction excitonic absorption in small Si/Ge and Ge/Si core/shell nanocrystals			Type	A1 Journal article
	Year	2012	Publication	The journal of physical chemistry: C : nanomaterials and interfaces	Abbreviated Journal	J Phys Chem C
	Volume	116	Issue	7	Pages	4399-4407
	Keywords	A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
	Abstract	The excitonic properties of Si(core)/Ge(shell) and Ge(core)/Si(shell) nanocrystals (NC's) with diameters of similar to 1.9 nm are investigated using a combination density functional ab initio method to obtain the single particle wave functions and a configuration interaction method to compute the exciton fine structure and absorption coefficient. These core/shell structures exhibit type II confinement, which is more pronounced for the Si/Ge NC as a consequence of strain. The absorption coefficients of these NC's exhibit a single dominant peak, which has a much larger oscillator strength than the multipeaks found for pure Si and Ge NC's. The exciton lifetime in Si, Ge, and Ge/Si shows a small i:emperature dependence in the range 10-300 K, whereas in Si/Ge, the exciton lifetime decreases more than an order of magnitude in the same temperature range.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Washington, D.C.	Editor
	Language		Wos	000301156500007	Publication Date	2012-01-04
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1932-7447;1932-7455;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.536	Times cited	44	Open Access
	Notes	; The authors acknowledge financial support from CNPq and the bilateral program between Flanders and Brazil and the Belgian Science Foundation (IAP). ;			Approved	Most recent IF: 4.536; 2012 IF: 4.814
	Call Number	UA @ lucian @ c:irua:113045			Serial	482
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	Author	Ao, Z.M.; Peeters, F.M.
	Title	Electric field activated hydrogen dissociative adsorption to nitrogen-doped graphene			Type	A1 Journal article
	Year	2010	Publication	The journal of physical chemistry: C : nanomaterials and interfaces	Abbreviated Journal	J Phys Chem C
	Volume	114	Issue	34	Pages	14503-14509
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Graphane, hydrogenated graphene, was very recently synthesized and predicted to have great potential applications. In this work, we propose a new promising approach for hydrogenation of graphene based on density functional theory (DFT) calculations through the application of a perpendicular electric field after substitutionally doping by nitrogen atoms. These DFT calculations show that the doping by nitrogen atoms into the graphene layer and applying an electrical field normal to the graphene surface induce dissociative adsorption of hydrogen. The dissociative adsorption energy barrier of an H2 molecule on a pristine graphene layer changes from 2.7 to 2.5 eV on N-doped graphene, and to 0.88 eV on N-doped graphene under an electric field of 0.005 au. When increasing the electric field above 0.01 au, the reaction barrier disappears. Therefore, N doping and applying an electric field have catalytic effects on the hydrogenation of graphene, which can be used for hydrogen storage purposes and nanoelectronic applications.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Washington, D.C.	Editor
	Language		Wos	000281129100027	Publication Date	2010-08-09
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1932-7447;1932-7455;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.536	Times cited	110	Open Access
	Notes	; This work was supported by the Flemish Science Foundation (FWO-VI) and the Belgian Science Policy (IAP). ;			Approved	Most recent IF: 4.536; 2010 IF: 4.524
	Call Number	UA @ lucian @ c:irua:84588			Serial	882
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	Author	Chen, B.; Sahin, H.; Suslu, A.; Ding, L.; Bertoni, M.I.; Peeters, F.M.; Tongay, S.
	Title	Environmental changes in MoTe₂ excitonic dynamics by defects-activated molecular interaction			Type	A1 Journal article
	Year	2015	Publication	ACS nano	Abbreviated Journal	Acs Nano
	Volume	9	Issue	9	Pages	5326-5332
	Keywords	A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
	Abstract	Monolayers of group VI transition metal dichalcogenides possess direct gaps in the visible spectrum with the exception of MoTe2, where its gap is suitably located in the infrared region but its stability is of particular interest, as tellurium compounds are acutely sensitive to oxygen exposure. Here, our environmental (time-dependent) measurements reveal two distinct effects on MoTe2 monolayers: For weakly luminescent monolayers, photoluminescence signal and optical contrast disappear, as if they are decomposed, but yet remain intact as evidenced by AFM and Raman measurements. In contrast, strongly luminescent monolayers retain their optical contrast for a prolonged amount of time, while their PL peak blue-shifts and PL intensity saturates to slightly lower values. Our X-ray photoelectron spectroscopy measurements and DFT calculations suggest that the presence of defects and functionalization of these defect sites with O-2 molecules strongly dictate their material properties and aging response by changing the excitonic dynamics due to deep or shallow states that are created within the optical band gap. Presented results not only shed light on environmental effects on fundamental material properties and excitonic dynamics of MoTe2 monolayers but also highlight striking material transformation for metastable 20 systems such as WTe2, silicone, and phosphorene.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000355383000068	Publication Date	2015-04-14
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1936-0851;1936-086X;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	13.942	Times cited	150	Open Access
	Notes	; This work was supported by the Arizona State University seeding program. The authors thank Hui Cai and Kedi Wu for useful discussions. We gratefully acknowledge the use of facilities at the LeRoy Eyring Center for Solid State Science at Arizona State University. This work was supported by the Flemish Science Foundation (FWO-VI) and the Methusalem Foundation of the Flemish government. H.S. is supported by a FWO Pegasus Long Marie Curie Fellowship. ;			Approved	Most recent IF: 13.942; 2015 IF: 12.881
	Call Number	c:irua:126441			Serial	1068
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	Author	Su, Y.; Prestat, E.; Hu, C.; Puthiyapura, V.K.; Neek-Amal, M.; Xiao, H.; Huang, K.; Kravets, V.G.; Haigh, S.J.; Hardacre, C.; Peeters, F.M.; Nair, R.R.
	Title	Self-limiting growth of two-dimensional palladium between graphene oxide layers			Type	A1 Journal article
	Year	2019	Publication	Nano letters	Abbreviated Journal	Nano Lett
	Volume	19	Issue	7	Pages	4678-4683
	Keywords	A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
	Abstract	The ability of different materials to display self-limiting growth has recently attracted an enormous amount of attention because of the importance of nanoscale materials in applications for catalysis, energy conversion, (opto)-electronics, and so forth. Here, we show that the electrochemical deposition of palladium (Pd) between graphene oxide (GO) sheets result in the self-limiting growth of 5-nm-thick Pd nanosheets. The self-limiting growth is found to be a consequence of the strong interaction of Pd with the confining GO sheets, which results in the bulk growth of Pd being energetically unfavorable for larger thicknesses. Furthermore, we have successfully carried out liquid exfoliation of the resulting Pd-GO laminates to isolate Pd nanosheets and have demonstrated their high efficiency in continuous flow catalysis and electrocatalysis.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000475533900060	Publication Date	2019-06-07
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1530-6984	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	12.712	Times cited	12	Open Access
	Notes	; This work was supported by the Royal Society, Engineering and Physical Sciences Research Council, U.K. (EP/S019367/1, EP/P025021/1, EP/K016946/1, and EP/ P009050/1), Graphene Flagship, and European Research Council (contract 679689 and EvoluTEM). We thank Dr. Sheng Zheng and Dr. K. S. Vasu at the University of Manchester for assisting us with sample preparation and characterization. The authors acknowledge the use of the facilities at the Henry Royce Institute for Advanced Materials and associated support services. V.K.P. and C.H. are grateful for the resources and support provided via membership in the UK Catalysis Hub Consortium and funding by EPSRC (Portfolio grants EP/K014706/2, EP/K014668/1, EP/K014854/1, EP/K014714/1, and EP/I019693/1). F.M.P. and M.N.-A. acknowledge the support from the Flemish Science Foundation (FWO-Vl). ;			Approved	Most recent IF: 12.712
	Call Number	UA @ admin @ c:irua:161245			Serial	5426
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	Author	Xiang, F.; Gupta, A.; Chaves, A.; Krix, Z.E.; Watanabe, K.; Taniguchi, T.; Fuhrer, M.S.; Peeters, F.M.; Neilson, D.; Milošević, M.V.; Hamilton, A.R.
	Title	Intra-zero-energy Landau level crossings in bilayer graphene at high electric fields			Type	A1 Journal article
	Year	2023	Publication	Nano letters	Abbreviated Journal
	Volume	23	Issue	21	Pages	9683-9689
	Keywords	A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
	Abstract	The highly tunable band structure of the zero-energy Landau level (zLL) of bilayer graphene makes it an ideal platform for engineering novel quantum states. However, the zero-energy Landau level at high electric fields has remained largely unexplored. Here we present magnetotransport measurements of bilayer graphene in high transverse electric fields. We observe previously undetected Landau level crossings at filling factors nu = -2, 1, and 3 at high electric fields. These crossings provide constraints for theoretical models of the zero-energy Landau level and show that the orbital, valley, and spin character of the quantum Hall states at high electric fields is very different from low electric fields. At high E, new transitions between states at nu = -2 with different orbital and spin polarization can be controlled by the gate bias, while the transitions between nu = 0 -> 1 and nu = 2 -> 3 show anomalous behavior.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	001102148900001	Publication Date	2023-10-26
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1530-6984	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor		Times cited		Open Access
	Notes				Approved	no
	Call Number	UA @ admin @ c:irua:201200			Serial	9052
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	Author	Wang, H.; Su, L.; Yagmurcukardes, M.; Chen, J.; Jiang, Y.; Li, Z.; Quan, A.; Peeters, F.M.; Wang, C.; Geim, A.K.; Hu, S.
	Title	Blue energy conversion from holey-graphene-like membranes with a high density of subnanometer pores			Type	A1 Journal article
	Year	2020	Publication	Nano Letters	Abbreviated Journal	Nano Lett
	Volume	20	Issue	12	Pages	8634-8639
	Keywords	A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
	Abstract	Blue energy converts the chemical potential difference from salinity gradients into electricity via reverse electrodialysis and provides a renewable source of clean energy. To achieve high energy conversion efficiency and power density, nanoporous membrane materials with both high ionic conductivity and ion selectivity are required. Here, we report ion transport through a network of holey-graphene-like sheets made by bottom-up polymerization. The resulting ultrathin membranes provide controlled pores of <10 angstrom in diameter with an estimated density of about 10(12) cm(-2). The pores' interior contains NH2 groups that become electrically charged with varying pH and allow tunable ion selectivity. Using the holey-graphene-like membranes, we demonstrate power outputs reaching hundreds of watts per square meter. The work shows a viable route toward creating membranes with high-density angstrom-scale pores, which can be used for energy generation, ion separation, and related technologies.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000599507100032	Publication Date	2020-11-12
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1530-6984	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	10.8	Times cited	29	Open Access
	Notes	; The authors acknowledge supported from National Key Research and Development Program of China (2019YFA0705400, 2018YFA0209500), and National Natural Science Foundation of China (21972121, 21671162). M. Y. acknowledges the Flemish Science Foundation (FWO-Vl) postdoctoral fellowship. ;			Approved	Most recent IF: 10.8; 2020 IF: 12.712
	Call Number	UA @ admin @ c:irua:175048			Serial	6685
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	Author	Demiroglu, I.; Peeters, F.M.; Gulseren, O.; Cakir, D.; Sevik, C.
	Title	Alkali metal intercalation in MXene/graphene heterostructures : a new platform for ion battery applications			Type	A1 Journal article
	Year	2019	Publication	The journal of physical chemistry letters	Abbreviated Journal	J Phys Chem Lett
	Volume	10	Issue	4	Pages	727-734
	Keywords	A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
	Abstract	The adsorption and diffusion of Na, K, and Ca atoms on MXene/graphene heterostructures of MXene systems Sc2C(OH)(2), Ti2CO2, and V2CO2 are systematically investigated by using first-principles methods. We found that alkali metal intercalation is energetically favorable and thermally stable for Ti2CO2/graphene and V2CO2/graphene heterostructures but not for Sc2C(OH)(2). Diffusion kinetics calculations showed the advantage of MXene/graphene heterostructures over sole MXene systems as the energy barriers are halved for the considered alkali metals. Low energy barriers are found for Na and K ions, which are promising for fast charge/discharge rates. Calculated voltage profiles reveal that estimated high capacities can be fully achieved for Na ion in V2CO2/graphene and Ti2CO2/graphene heterostructures. Our results indicate that Ti2CO2/graphene and V2CO2/graphene electrode materials are very promising for Na ion battery applications. The former could be exploited for low voltage applications while the latter will be more appropriate for higher voltages.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000459948800005	Publication Date	2019-01-30
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1948-7185	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	9.353	Times cited	67	Open Access
	Notes	; We acknowledge the support from the TUBITAK (116F080) and the BAGEP Award of the Science Academy. Part of this work was supported by the FLAG -ERA project TRANS-2D-TMD. A part of this work was supported by University of North Dakota Early Career Award (Grant number: 20622-4000-02624). We also acknowledge financial support from ND EPSCoR through NSF grant OIA-1355466. Computational resources were provided by the High Performance and Grid Computing Center (TRGrid e-Infrastructure) of TUBITAK ULAKBIM, the National Center for High Performance Computing (UHeM) of Istanbul Technical University, and Computational Research Center (HPC Linux cluster) at the University of North Dakota. This work was performed, in part, at the Center for Nanoscale Materials, a U.S. Department of Energy Office of Science User Facility, and supported by the U.S. Department of Energy, Office of Science, under contract no. DE-AC02-06CH11357. ;			Approved	Most recent IF: 9.353
	Call Number	UA @ admin @ c:irua:158618			Serial	5194
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	Author	Alihosseini, M.; Ghasemi, S.; Ahmadkhani, S.; Alidoosti, M.; Esfahani, D.N.; Peeters, F.M.; Neek-Amal, M.
	Title	Electronic properties of oxidized graphene : effects of strain and an electric field on flat bands and the energy gap			Type	A1 Journal article
	Year	2021	Publication	The journal of physical chemistry letters	Abbreviated Journal	J Phys Chem Lett
	Volume		Issue		Pages
	Keywords	A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
	Abstract	A multiscale modeling and simulation approach, including first-principles calculations, ab initio molecular dynamics simulations, and a tight binding approach, is employed to study band flattening of the electronic band structure of oxidized monolayer graphene. The width offlat bands can be tuned by strain, the external electric field, and the density of functional groups and their distribution. A transition to a conducting state is found for monolayer graphene with impurities when it is subjected to an electric field of similar to 1.0 V/angstrom. Several parallel impurity-induced flat bands appear in the low-energy spectrum of monolayer graphene when the number of epoxy groups is changed. The width of the flat band decreases with an increase in tensile strain but is independent of the electric field strength. Here an alternative and easy route for obtaining band flattening in thermodynamically stable functionalized monolayer graphene is introduced. Our work discloses a new avenue for research on band flattening in monolayer graphene.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000737988100001	Publication Date	2021-12-27
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1948-7185	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	9.353	Times cited	1	Open Access	Not_Open_Access
	Notes				Approved	Most recent IF: 9.353
	Call Number	UA @ admin @ c:irua:184725			Serial	6987
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	Author	Ghorbanfekr, H.; Behler, J.; Peeters, F.M.
	Title	Insights into water permeation through hBN nanocapillaries by ab initio machine learning molecular dynamics simulations			Type	A1 Journal article
	Year	2020	Publication	Journal Of Physical Chemistry Letters	Abbreviated Journal	J Phys Chem Lett
	Volume	11	Issue	17	Pages	7363-7370
	Keywords	A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Water permeation between stacked layers of hBN sheets forming 2D nanochannels is investigated using large-scale ab initio-quality molecular dynamics simulations. A high-dimensional neural network potential trained on density-functional theory calculations is employed. We simulate water in van der Waals nanocapillaries and study the impact of nanometric confinement on the structure and dynamics of water using both equilibrium and nonequilibrium methods. At an interlayer distance of 10.2 A confinement induces a first-order phase transition resulting in a well-defined AA-stacked bilayer of hexagonal ice. In contrast, for h < 9 A, the 2D water monolayer consists of a mixture of different locally ordered patterns of squares, pentagons, and hexagons. We found a significant change in the transport properties of confined water, particularly for monolayer water where the water-solid friction coefficient decreases to half and the diffusion coefficient increases by a factor of 4 as compared to bulk water. Accordingly, the slip-velocity is found to increase under confinement and we found that the overall permeation is dominated by monolayer water adjacent to the hBN membranes at extreme confinements. We conclude that monolayer water in addition to bilayer ice has a major contribution to water transport through 2D nanochannels.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000569375400061	Publication Date	2020-08-10
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1948-7185	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	5.7	Times cited	24	Open Access
	Notes	; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem program (Grant Number: G099219N). The authors thank Arham Amouei for the helpful discussion regarding MD simulations. ;			Approved	Most recent IF: 5.7; 2020 IF: 9.353
	Call Number	UA @ admin @ c:irua:171996			Serial	6546
Permanent link to this record



	Author	Iyikanat, F.; Sahin, H.; Senger, R.T.; Peeters, F.M.
	Title	Vacancy formation and oxidation characteristics of single layer TiS₃			Type	A1 Journal article
	Year	2015	Publication	The journal of physical chemistry: C : nanomaterials and interfaces	Abbreviated Journal	J Phys Chem C
	Volume	119	Issue	119	Pages	10709-10715
	Keywords	A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
	Abstract	The structural, electronic, and magnetic properties of pristine, defective, and oxidized monolayer TiS3 are investigated using first-principles calculations in the framework of density functional theory. We found that a single layer of TiS3 is a direct band gap semiconductor, and the bonding nature of the crystal is fundamentally different from other transition metal chalcogenides. The negatively charged surfaces of single layer TiS3 makes this crystal a promising material for lubrication applications. The formation energies of possible vacancies, i.e. S, Ti, TiS, and double S, are investigated via total energy optimization calculations. We found that the formation of a single S vacancy was the most likely one among the considered vacancy types. While a single S vacancy results in a nonmagnetic, semiconducting character with an enhanced band gap, other vacancy types induce metallic behavior with spin polarization of 0.3-0.8 mu(B). The reactivity of pristine and defective TiS3 crystals against oxidation was investigated using conjugate gradient calculations where we considered the interaction with atomic O, O-2, and O-3. While O-2 has the lowest binding energy with 0.05-0.07 eV, O-3 forms strong bonds stable even at moderate temperatures. The strong interaction (3.9-4.0 eV) between atomic O and TiS3 results in dissociative adsorption of some O-containing molecules. In addition, the presence of S-vacancies enhances the reactivity of the surface with atomic O, whereas it had a negative effect on the reactivity with O-2 and O-3 molecules.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Washington, D.C.	Editor
	Language		Wos	000354912200063	Publication Date	2015-04-28
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1932-7447;1932-7455;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.536	Times cited	51	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 Supercomputer Center (VSC), which is funded by the Hercules foundation. H.S. is supported by a FWO Pegasus Marie Curie Fellowship. RI., H.S., and R.T.S. acknowledge the support from TUBITAK through project 114F397. ;			Approved	Most recent IF: 4.536; 2015 IF: 4.772
	Call Number	c:irua:126410			Serial	3829
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	Author	Kang, J.; Sahin, H.; Peeters, F.M.
	Title	Tuning carrier confinement in the MoS₂/WS₂ lateral heterostructure			Type	A1 Journal article
	Year	2015	Publication	The journal of physical chemistry: C : nanomaterials and interfaces	Abbreviated Journal	J Phys Chem C
	Volume	119	Issue	119	Pages	9580-9586
	Keywords	A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
	Abstract	To determine and control the spatial confinement of charge carriers is of importance for nanoscale optoelectronic device applications. Using first-principles calculations, we investigate the tunability of band alignment and Charge localization in lateral and combined lateral vertical heterostructures of MoS2 and WS2. First, we Show that a type-II to type-I band alignment transition takes place when tensile strain is applied on the WS2 region. This band alignment transition is a result of the different response of the band edge states with strain and is caused by their different wave function characters. Then we show that the presence of the grain boundary introduces localized in-gap states. The boundary at the armchair interface significantly modifies the charge distribution of the valence band maximum (VBM) state, whereas in a heterostructure with tilt grain domains both conducation band maximum (CBM) and VBM are found to be localized around the grain boundary. We also found that the thickness of the constituents in a lateral heterostructure also determines how the electrons and holes are confined. Creating combined lateral vertical heterostructures of MOS2/WS2 provides another way cif tuning the charge confinement. These results provide possible ways to tune the carrier confinement in MoS2/WS2 heterostructures, which are interesting for its practical: applications in the future.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Washington, D.C.	Editor
	Language		Wos	000353930700066	Publication Date	2015-04-07
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1932-7447;1932-7455;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.536	Times cited	73	Open Access
	Notes	; This work was supported by the Methusalem program of the Flemish government. H.S. is supported by a FWO Pegasus Marie Curie-long Fellowship and J.K. by a FWO Pegasus Marie Curie-short Fellowship. ;			Approved	Most recent IF: 4.536; 2015 IF: 4.772
	Call Number	c:irua:126381			Serial	3747
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	Author	Akbali, B.; Yagmurcukardes, M.; Peeters, F.M.; Lin, H.-Y.; Lin, T.-Y.; Chen, W.-H.; Maher, S.; Chen, T.-Y.; Huang, C.-H.
	Title	Determining the molecular orientation on the metal nanoparticle surface through surface-enhanced Raman spectroscopy and density functional theory simulations			Type	A1 Journal article
	Year	2021	Publication	Journal Of Physical Chemistry C	Abbreviated Journal	J Phys Chem C
	Volume	125	Issue	29	Pages	16289-16295
	Keywords	A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
	Abstract	We report here the efficacy of surface-enhanced Raman spectroscopy (SERS) measurements as a probe for molecular orientation. 4-Aminobenzoic acid (PABA) on a surface consisting of silver (Ag) nanoparticles (NPs) is investigated. We find that the orientation of the PABA molecule on the SERS substrate is estimated based on the relative change in the magnitude of the C-H stretching bands on the SERS substrate, and it is found that the molecule assumes a horizontal orientation on the Ag-NP surface. The strong molecule-metal interaction is determined by an abnormal enhanced SERS band appearing at 980 cm(-1), and the peak is assigned to an out-of-plane amine vibrational mode, which is supported by our ab initio calculations. DFT-based Raman activity calculations corroborate the SERS results, revealing that (i) the PABA molecule attaches to the surface of Ag-NPs with its alpha dimers rather than single-molecule binding and (ii) the molecule preserves its alpha dimers in an aqueous environment. Our results demonstrate that SERS can be used to gain deeper insights into the molecular orientation on metal nanoparticle surfaces.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000680445800055	Publication Date	2021-07-19
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1932-7447; 1932-7455	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.536	Times cited	2	Open Access	Not_Open_Access
	Notes				Approved	Most recent IF: 4.536
	Call Number	UA @ admin @ c:irua:180455			Serial	6978
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	Author	Helm, M.; Hilber, W.; Strasser, G.; de Meester, R.; Peeters, F.M.; Wacker, A.
	Title	Interminiband spectroscopy of biased superlattices			Type	A1 Journal article
	Year	2000	Publication	Physica. E: Low-dimensional systems and nanostructures	Abbreviated Journal	Physica E
	Volume	7	Issue		Pages	274-278
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher	North-Holland	Place of Publication	Amsterdam	Editor
	Language		Wos	000086076800059	Publication Date	2002-07-26
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1386-9477;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.221	Times cited	1	Open Access
	Notes				Approved	Most recent IF: 2.221; 2000 IF: 0.878
	Call Number	UA @ lucian @ c:irua:34357			Serial	1699
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	Author	Reijniers, J.; Peeters, F.M.; Matulis, A.
	Title	The Hall resistivity of a two-dimensional electron gas in the presence of magnetic clusters with perpendicular magnetization			Type	A1 Journal article
	Year	2000	Publication	Physica. E: Low-dimensional systems and nanostructures	Abbreviated Journal	Physica E
	Volume	6	Issue		Pages	759-762
	Keywords	A1 Journal article; Condensed Matter Theory (CMT); Engineering Management (ENM)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher	North-Holland	Place of Publication	Amsterdam	Editor
	Language		Wos	000085770600180	Publication Date	2002-07-25
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1386-9477;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.221	Times cited	9	Open Access
	Notes				Approved	Most recent IF: 2.221; 2000 IF: 0.878
	Call Number	UA @ lucian @ c:irua:28525			Serial	1405
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	Author	Partoens, B.; Peeters, F.M.
	Title	The spin structure of two vertically coupled quantum dots			Type	A1 Journal article
	Year	2000	Publication	Physica. E: Low-dimensional systems and nanostructures	Abbreviated Journal	Physica E
	Volume	6	Issue		Pages	577-580
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher	North-Holland	Place of Publication	Amsterdam	Editor
	Language		Wos	000085770600138	Publication Date	2002-07-25
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1386-9477;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.221	Times cited	2	Open Access
	Notes				Approved	Most recent IF: 2.221; 2000 IF: 0.878
	Call Number	UA @ lucian @ c:irua:28524			Serial	3100
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	Author	Wang, Y.J.; Leem, Y.A.; McCombe, B.D.; Wu, X.G.; Peeters, F.M.; Jones, E.; Reno, J.; Lee, X.Y.; Jiang, H.W.
	Title	Strong resonant intersubband magnetopolaron effect in heavily modulation-doped GaAs/AlGaAs single quantum wells at high magnetic fields			Type	A1 Journal article
	Year	2000	Publication	Physica. E: Low-dimensional systems and nanostructures	Abbreviated Journal	Physica E
	Volume	6	Issue		Pages	195-200
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher	North-Holland	Place of Publication	Amsterdam	Editor
	Language		Wos	000085770600048	Publication Date	2002-07-25
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1386-9477;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.221	Times cited	2	Open Access
	Notes				Approved	Most recent IF: 2.221; 2000 IF: 0.878
	Call Number	UA @ lucian @ c:irua:28526			Serial	3183
Permanent link to this record