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Author | Saniz, R.; Sarmadian, N.; Partoens, B.; Batuk, M.; Hadermann, J.; Marikutsa, A.; Rumyantseva, M.; Gaskov, A.; Lamoen, D. | ||||
Title | First-principles study of CO and OH adsorption on in-doped ZnO surfaces | Type | A1 Journal article | ||
Year | 2019 | Publication | The journal of physics and chemistry of solids | Abbreviated Journal | J Phys Chem Solids |
Volume | 132 | Issue | Pages | 172-181 | |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) | ||||
Abstract | We present a first-principles computational study of CO and OH adsorption on non-polar ZnO (10¯10) surfaces doped with indium. The calculations were performed using a model ZnO slab. The position of the In dopants was varied from deep bulk-like layers to the surface layers. It was established that the preferential location of the In atoms is at the surface by examining the dependence of the defect formation energy as well as the surface energy on In location. The adsorption sites on the surface of ZnO and the energy of adsorption of CO molecules and OH-species were determined in connection to In doping. It was found that OH has higher bonding energy to the surface than CO. The presence of In atoms at the surface of ZnO is favorable for CO adsorption, resulting in an elongation of the C-O bond and in charge transfer to the surface. The effect of CO and OH adsorption on the electronic and conduction properties of surfaces was assessed. We conclude that In-doped ZnO surfaces should present a higher electronic response upon adsorption of CO. |
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Publisher | Place of Publication | Editor | |||
Language | Wos | 000472124700023 | Publication Date | 2019-04-25 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0022-3697 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 2.059 | Times cited | 7 | Open Access | Not_Open_Access: Available from 26.04.2021 |
Notes | FWO-Vlaanderen, G0D6515N ; ERA.Net RUS Plus, 096 ; VSC; HPC infrastructure of the University of Antwerp; FWO-Vlaanderen; Flemish Government-department EWI; | Approved | Most recent IF: 2.059 | ||
Call Number | EMAT @ emat @UA @ admin @ c:irua:159656 | Serial | 5170 | ||
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Author | Bekaert, J.; Saniz, R.; Partoens, B.; Lamoen, D. | ||||
Title | First-principles study of carbon impurities in CuInSe2 and CuGaSe2, present in non-vacuum synthesis methods | Type | A1 Journal article | ||
Year | 2015 | Publication | Journal of applied physics | Abbreviated Journal | J Appl Phys |
Volume | 117 | Issue | 117 | Pages | 015104 |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) | ||||
Abstract | A first-principles study of the structural and electronic properties of carbon impurities in CuInSe2 and CuGaSe2 is presented. Carbon is present in organic molecules in the precursor solutions used in non-vacuum growth methods for CuInSe2 and CuGaSe2 based photovoltaic cells. These growth methods make more efficient use of material, time, and energy than traditional vacuum methods. The formation energies of several carbon impurities are calculated using the hybrid HSE06 functional. C Cu acts as a shallow donor, CIn and interstitial C yield deep donor levels in CuInSe2, while in CuGaSe2 CGa and interstitial C act as deep amphoteric defects. So, these defects reduce the majority carrier (hole) concentration in p-type CuInSe2 and CuGaSe2 by compensating the acceptor levels. The deep defects are likely to act as recombination centers for the photogenerated charge carriers and are thus detrimental for the performance of the photovoltaic cells. On the other hand, the formation energies of the carbon impurities are high, even under C-rich growth conditions. Thus, few C impurities will form in CuInSe2 and CuGaSe2 in thermodynamic equilibrium. However, the deposition of the precursor solution in non-vacuum growth methods presents conditions far from thermodynamic equilibrium. In this case, our calculations show that C impurities formed in non-equilibrium tend to segregate from CuInSe2 and CuGaSe2 by approaching thermodynamic equilibrium, e.g., via thorough annealing. | ||||
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Publisher | American Institute of Physics | Place of Publication | New York, N.Y. | Editor | |
Language | Wos | 000347958600055 | Publication Date | 2015-01-07 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0021-8979;1089-7550; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 2.068 | Times cited | 6 | Open Access | |
Notes | FWO G015013; Hercules | Approved | Most recent IF: 2.068; 2015 IF: 2.183 | ||
Call Number | c:irua:122064 | Serial | 1215 | ||
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Author | Bercx, M.; Slap, L.; Partoens, B.; Lamoen, D. | ||||
Title | First-Principles Investigation of the Stability of the Oxygen Framework of Li-Rich Battery Cathodes | Type | A1 Journal article | ||
Year | 2019 | Publication | MRS advances | Abbreviated Journal | MRS Adv. |
Volume | 4 | Issue | 14 | Pages | 813-820 |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) | ||||
Abstract | Lithium-rich layered oxides such as Li<sub>2</sub>MnO<sub>3</sub>have shown great potential as cathodes in Li-ion batteries, mainly because of their large capacities. However, these materials still suffer from structural degradation as the battery is cycled, reducing the average voltage and capacity of the cell. The voltage fade is believed to be related to the migration of transition metals into the lithium layer, linked to the formation of O-O dimers with a short bond length, which in turn is driven by the presence of oxygen holes due to the participation of oxygen in the redox process. We investigate the formation of O-O dimers for partially charged O1-Li<sub>2</sub>MnO<sub>3</sub>using a first-principles density functional theory approach by calculating the reaction energy and kinetic barriers for dimer formation. Next, we perform similar calculations for partially charged O1-Li<sub>2</sub>IrO<sub>3</sub>, a Li-rich material for which the voltage fade was not observed during cycling. When we compare the stability of the oxygen framework, we conclude that the formation of O-O dimers is both thermodynamically and kinetically viable for O1-Li<sub>0.5</sub>MnO<sub>3</sub>. For O1-Li<sub>0.5</sub>IrO<sub>3</sub>, we observe that the oxygen lattice is much more stable, either returning to its original state when perturbed, or resulting in a structure with an O-O dimer that is much higher in energy. This can be explained by the mixed redox process for Li<sub>2</sub>IrO<sub>3</sub>, which is also shown from the calculated magnetic moments. The lack of O-O dimer formation in O1-Li<sub>0.5</sub>IrO<sub>3</sub>provides valuable insight as to why Li<sub>2</sub>IrO<sub>3</sub>does not demonstrate a voltage fade as the battery is cycled, which can be used to design Li-rich battery cathodes with an improved cycling performance. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 000466846700004 | Publication Date | 2019-02-21 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 2059-8521 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | Times cited | 3 | Open Access | Not_Open_Access: Available from 22.02.2020 | |
Notes | We acknowledge the financial support of FWO-Vlaanderen through project G040116N. The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center) and the HPC infrastructure of the University of Antwerp (CalcUA), both funded by the FWO-Vlaanderen and the Flemish Government-department EWI. | Approved | Most recent IF: NA | ||
Call Number | EMAT @ emat @UA @ admin @ c:irua:160121 | Serial | 5179 | ||
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Author | Leenaerts, O.; Peelaers, H.; Hernández-Nieves, A.D.; Partoens, B.; Peeters, F.M. | ||||
Title | First-principles investigation of graphene fluoride and graphane | Type | A1 Journal article | ||
Year | 2010 | Publication | Physical review : B : condensed matter and materials physics | Abbreviated Journal | Phys Rev B |
Volume | 82 | Issue | 19 | Pages | 195436,1-195436,6 |
Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
Abstract | Different stoichiometric configurations of graphane and graphene fluoride are investigated within density-functional theory. Their structural and electronic properties are compared, and we indicate the similarities and differences among the various configurations. Large differences between graphane and graphene fluoride are found that are caused by the presence of charges on the fluorine atoms. A configuration that is more stable than the boat configuration is predicted for graphene fluoride. We also perform GW calculations for the electronic band gap of both graphene derivatives. These band gaps and also the calculated Youngs moduli are at variance with available experimental data. This might indicate that the experimental samples contain a large number of defects or are only partially covered with H or F. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 000284399200004 | Publication Date | 2010-11-18 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1098-0121;1550-235X; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 3.836 | Times cited | 367 | Open Access | |
Notes | ; This work was supported by the Flemish Science Foundation (FWO-V1), the NOI-BOF of the University of Antwerp, the Belgian Science Policy (IAP), and the collaborative project FWO-MINCyT (Grant No. FW/08/01). A.D.H. also acknowledges support from ANPCyT (Grant No. PICT 2008-2236). ; | Approved | Most recent IF: 3.836; 2010 IF: 3.774 | ||
Call Number | UA @ lucian @ c:irua:86916 | Serial | 1212 | ||
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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). | ||||
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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 | Leenaerts, O.; Sahin, H.; Partoens, B.; Peeters, F.M. | ||||
Title | First-principles investigation of B- and N-doped fluorographene | Type | A1 Journal article | ||
Year | 2013 | Publication | Physical review : B : condensed matter and materials physics | Abbreviated Journal | Phys Rev B |
Volume | 88 | Issue | 3 | Pages | 035434-35435 |
Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
Abstract | The effect of substitutional doping of fluorographene with boron and nitrogen atoms on its electronic and magnetic properties is investigated using first-principles calculations. It is found that boron dopants can be readily incorporated in the fluorographene crystal where they act as shallow acceptors and cause hole doping, but no changes in the magnetic properties are observed. Nitrogen dopants act as deep donors and give rise to a magnetic moment, but the resulting system becomes chemically unstable. These results are opposite to what was found for substitutional doping of graphane, i.e., hydrogenated graphene, in which case B substituents induce magnetism and N dopants do not. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 000322083700002 | Publication Date | 2013-07-22 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1098-0121;1550-235X; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 3.836 | Times cited | 16 | Open Access | |
Notes | ; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem program of the Flemish government. H.S. is supported by a FWO Pegasus-long Marie Curie Fellowship. Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure), and the HPC infrastructure of the University of Antwerp (CalcUA), a division of the Flemish Supercomputer Center VSC. ; | Approved | Most recent IF: 3.836; 2013 IF: 3.664 | ||
Call Number | UA @ lucian @ c:irua:109807 | Serial | 1210 | ||
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Author | Bercx, M.; Sarmadian, N.; Saniz, R.; Partoens, B.; Lamoen, D. | ||||
Title | First-principles analysis of the spectroscopic limited maximum efficiency of photovoltaic absorber layers for CuAu-like chalcogenides and silicon | Type | A1 Journal article | ||
Year | 2016 | Publication | Physical chemistry, chemical physics | Abbreviated Journal | Phys Chem Chem Phys |
Volume | 18 | Issue | 18 | Pages | 20542-20549 |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) | ||||
Abstract | Chalcopyrite semiconductors are of considerable interest for application as absorber layers in thin-film photovoltaic cells. When growing films of these compounds, however, they are often found to contain CuAu-like domains, a metastable phase of chalcopyrite. It has been reported that for CuInS2, the presence of the CuAu-like phase improves the short circuit current of the chalcopyrite-based photovoltaic cell. We investigate the thermodynamic stability of both phases for a selected list of I-III-VI2 materials using a first-principles density functional theory approach. For the CuIn-VI2 compounds, the difference in formation energy between the chalcopyrite and CuAu-like phase is found to be close to 2 meV per atom, indicating a high likelihood of the presence of CuAu-like domains. Next, we calculate the spectroscopic limited maximum efficiency (SLME) of the CuAu-like phase and compare the results with those of the corresponding chalcopyrite phase. We identify several candidates with a high efficiency, such as CuAu-like CuInS2, for which we obtain an SLME of 29% at a thickness of 500 nm. We observe that the SLME can have values above the Shockley-Queisser (SQ) limit, and show that this can occur because the SQ limit assumes the absorptivity to be a step function, thus overestimating the radiative recombination in the detailed balance approach. This means that it is possible to find higher theoretical efficiencies within this framework simply by calculating the J-V characteristic with an absorption spectrum. Finally, we expand our SLME analysis to indirect band gap absorbers by studying silicon, and find that the SLME quickly overestimates the reverse saturation current of indirect band gap materials, drastically lowering their calculated efficiency. | ||||
Address | EMAT & CMT groups, Department of Physics, University of Antwerp, Campus Groenenborger, Groenenborgerlaan 171, 2020 Antwerp, Belgium. marnik.bercx@uantwerpen.be | ||||
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Publisher | Place of Publication | Editor | |||
Language | English | Wos | 000381428600058 | Publication Date | 2016-07-08 |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1463-9076 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 4.123 | Times cited | 34 | Open Access | |
Notes | We acknowledge financial support of FWO-Vlaanderen through projects G.0150.13N and G.0216.14N and ERA-NET RUS Plus/FWO, Grant G0D6515N. The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center) and the HPC infrastructure of the University of Antwerp (CalcUA), both funded by the FWO FWOVlaanderen. | Approved | Most recent IF: 4.123 | ||
Call Number | c:irua:135091 | Serial | 4112 | ||
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Author | Nikolaev, A.V.; Lamoen, D.; Partoens, B. | ||||
Title | Extension of the basis set of linearized augmented plane wave (LAPW) method by using supplemented tight binding basis functions | Type | A1 Journal article | ||
Year | 2016 | Publication | The journal of chemical physics | Abbreviated Journal | J Chem Phys |
Volume | 145 | Issue | 145 | Pages | 014101 |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) | ||||
Abstract | In order to increase the accuracy of the linearized augmented plane wave (LAPW) method, we present a new approach where the plane wave basis function is augmented by two different atomic radial components constructed at two different linearization energies corresponding to two different electron bands (or energy windows). We demonstrate that this case can be reduced to the standard treatment within the LAPW paradigm where the usual basis set is enriched by the basis functions of the tight binding type, which go to zero with zero derivative at the sphere boundary. We show that the task is closely related with the problem of extended core states which is currently solved by applying the LAPW method with local orbitals (LAPW+LO). In comparison with LAPW+LO, the number of supplemented basis functions in our approach is doubled, which opens up a new channel for the extension of the LAPW and LAPW+LO basis sets. The appearance of new supplemented basis functions absent in the LAPW+LO treatment is closely related with the existence of the ul-component in the canonical LAPW method. We discuss properties of additional tight binding basis functions and apply the extended basis set for computation of electron energy bands of lanthanum (face and body centered structures) and hexagonal close packed lattice of cadmium. We demonstrate that the new treatment gives lower total energies in comparison with both canonical LAPW and LAPW+LO, with the energy difference more pronounced for intermediate and poor LAPW basis sets. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 000379584700003 | Publication Date | 2016-07-05 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0021-9606 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 2.965 | Times cited | 11 | Open Access | |
Notes | A.V.N. acknowledges useful discussions with B. Verberck, E. V. Tkalya, and A. V. Bibikov. | Approved | Most recent IF: 2.965 | ||
Call Number | c:irua:134290 | Serial | 4099 | ||
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Author | Govaerts, K.; Partoens, B.; Lamoen, D. | ||||
Title | Extended homologous series of Sn–O layered systems: A first-principles study | Type | A1 Journal article | ||
Year | 2016 | Publication | Solid state communications | Abbreviated Journal | Solid State Commun |
Volume | 243 | Issue | 243 | Pages | 36-43 |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) | ||||
Abstract | Apart from the most studied tin-oxide compounds, SnO and SnO2, intermediate states have been claimed to exist for more than a hundred years. In addition to the known homologous series (Seko et al., Phys. Rev. Lett. 100, 045702 (2008)), we here predict the existence of several new compounds with an O concentration between 50 % (SnO) and 67 % (SnO2). All these intermediate compounds are constructed from removing one or more (101) oxygen layers of SnO2. Since the van der Waals (vdW) interaction is known to be important for the Sn-Sn interlayer distances, we use a vdW-corrected functional, and compare these results with results obtained with PBE and hybrid functionals. We present the electronic properties of the intermediate structures and we observe a decrease of the band gap when (i) the O concentration increases and (ii) more SnO-like units are present for a given concentration. The contribution of the different atoms to the valence and conduction band is also investigated. | ||||
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Publisher | Place of Publication | Editor | |||
Language | Wos | 000381544200007 | Publication Date | 2016-06-12 | |
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Series Volume | Series Issue | Edition | |||
ISSN | 0038-1098 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 1.554 | Times cited | 10 | Open Access | |
Notes | We gratefully acknowledge financial support from a GOA fund of the University of Antwerp. K.G. thanks the University of Antwerp for a PhD fellowship. The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center) and the HPC infrastructure of the University of Antwerp (CalcUA), both funded by the Hercules Foundation and the Flemish Government – department EWI. | Approved | Most recent IF: 1.554 | ||
Call Number | c:irua:134037 | Serial | 4085 | ||
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Author | Korneychuk, S.; Partoens, B.; Guzzinati, G.; Ramaneti, R.; Derluyn, J.; Haenen, K.; Verbeeck, J. | ||||
Title | Exploring possibilities of band gap measurement with off-axis EELS in TEM | Type | A1 Journal article | ||
Year | 2018 | Publication | Ultramicroscopy | Abbreviated Journal | Ultramicroscopy |
Volume | 189 | Issue | 189 | Pages | 76-84 |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) | ||||
Abstract | A technique to measure the band gap of dielectric materials with high refractive index by means of energy electron loss spectroscopy (EELS) is presented. The technique relies on the use of a circular (Bessel) aperture and suppresses Cherenkov losses and surface-guided light modes by enforcing a momentum transfer selection. The technique also strongly suppresses the elastic zero loss peak, making the acquisition, interpretation and signal to noise ratio of low loss spectra considerably better, especially for excitations in the first few eV of the EELS spectrum. Simulations of the low loss inelastic electron scattering probabilities demonstrate the beneficial influence of the Bessel aperture in this setup even for high accelerating voltages. The importance of selecting the optimal experimental convergence and collection angles is highlighted. The effect of the created off-axis acquisition conditions on the selection of the transitions from valence to conduction bands is discussed in detail on a simplified isotropic two band model. This opens the opportunity for deliberately selecting certain transitions by carefully tuning the microscope parameters. The suggested approach is experimentally demonstrated and provides good signal to noise ratio and interpretable band gap signals on reference samples of diamond, GaN and AlN while offering spatial resolution in the nm range. (C) 2018 Elsevier B.V. All rights reserved. | ||||
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Publisher | Place of Publication | Amsterdam | Editor | ||
Language | Wos | 000432868500008 | Publication Date | 2018-03-29 | |
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ISSN | 0304-3991 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 2.843 | Times cited | 7 | Open Access | OpenAccess |
Notes | ; S.K., B.P. and J.V. acknowledge funding from the “Geconcentreerde Onderzoekacties” (GOA) project “Solarpaint” of the University of Antwerp. S.K. and J.V. also acknowledge the FWO-Vlaanderen for financial support under contract G.0044.13N 'Charge ordering'. Financial support via the Methusalem “NANO” network is acknowledged. GG acknowledges support from a postdoctoral fellowship grant from the Fonds Wetenschappelijk Onderzoek-Vlaanderen (FWO). ; | Approved | Most recent IF: 2.843 | ||
Call Number | UA @ lucian @ c:irua:151472UA @ admin @ c:irua:151472 | Serial | 5026 | ||
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Author | Lozano, D.P.; Couet, S.; Petermann, C.; Hamoir, G.; Jochum, J.K.; Picot, T.; Menendez, E.; Houben, K.; Joly, V.; Antohe, V.A.; Hu, M.Y.; Leu, B.M.; Alatas, A.; Said, A.H.; Roelants, S.; Partoens, B.; Milošević, M.V.; Peeters, F.M.; Piraux, L.; Van de Vondel, J.; Vantomme, A.; Temst, K.; Van Bael, M.J. | ||||
Title | Experimental observation of electron-phonon coupling enhancement in Sn nanowires caused by phonon confinement effects | Type | A1 Journal article | ||
Year | 2019 | Publication | Physical review B | Abbreviated Journal | Phys Rev B |
Volume | 99 | Issue | 6 | Pages | 064512 |
Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
Abstract | Reducing the size of a superconductor below its characteristic length scales can either enhance or suppress its critical temperature (T-c). Depending on the bulk value of the electron-phonon coupling strength, electronic and phonon confinement effects will play different roles in the modification of T-c. Experimentally disentangling each contribution has remained a challenge. We have measured both the phonon density of states and T-c of Sn nanowires with diameters of 18, 35, and 100 nm in order to quantify the effects of phonon confinement on superconductivity. We observe a shift of the phonon frequency towards the low-energy region and an increase in the electron-phonon coupling constant that can account for the measured increase in T-c. | ||||
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Language | Wos | 000459322400005 | Publication Date | 2019-02-21 | |
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ISSN | 2469-9969; 2469-9950 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 3.836 | Times cited | 11 | Open Access | |
Notes | ; We would like to thanks Jeroen Scheerder and Wout Keijers for their help and assistance during the low-temperature measurements. This work was supported by the Research Foundation Flanders (FWO), the Concerted Research Action (GOA/14/ 007), the Federation Wallonie-Bruxelles (ARC 13/18-052, Supracryst) and the Fonds de la Recherche Scientifique -FNRS under Grant No. T.0006.16. The authors acknowledge Hercules Stichting (Project Nos. AKUL/13/19 and AKUL/13/25). D.P.L. thanks the FWO for financial support. This research used resources of the Advanced Photon Source, a US Department of Energy (DOE) Office of Science User Facility operated for the DOE Office of Science by Argonne National Laboratory under Contract No. DE-AC02-06CH11357. ; | Approved | Most recent IF: 3.836 | ||
Call Number | UA @ admin @ c:irua:158621 | Serial | 5212 | ||
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Author | Peeters, F.M.; Janssens, K.L.; Partoens, B. | ||||
Title | Excitons in single and vertically coupled type II quantum dots in high magnetic fields | Type | H1 Book chapter | ||
Year | 2003 | Publication | Abbreviated Journal | ||
Volume | Issue | Pages | 117 | ||
Keywords | H1 Book chapter; Condensed Matter Theory (CMT) | ||||
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Publisher | Place of Publication | s.l. | Editor | ||
Language | Wos | Publication Date | 0000-00-00 | ||
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ISSN | ISBN | Additional Links | UA library record; WoS full record; | ||
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Notes | Approved | Most recent IF: NA | |||
Call Number | UA @ lucian @ c:irua:62451 | Serial | 1129 | ||
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Author | Sidor, Y.; Partoens, B.; Peeters, F.M.; Ben, T.; Ponce, A.; Sales, D.L.; Molina, S.I.; Fuster, D.; González, L.; González, Y. | ||||
Title | Excitons in coupled InAs/InP self-assembled quantum wires | Type | A1 Journal article | ||
Year | 2007 | Publication | Physical review : B : condensed matter and materials physics | Abbreviated Journal | Phys Rev B |
Volume | 75 | Issue | 12 | Pages | 125120,1-7 |
Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
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Publisher | Place of Publication | Lancaster, Pa | Editor | ||
Language | Wos | 000245330200036 | Publication Date | 2007-03-30 | |
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Series Volume | Series Issue | Edition | |||
ISSN | 1098-0121;1550-235X; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 3.836 | Times cited | 24 | Open Access | |
Notes | Approved | Most recent IF: 3.836; 2007 IF: 3.172 | |||
Call Number | UA @ lucian @ c:irua:64293 | Serial | 1128 | ||
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Author | Slachmuylders, A.F.; Partoens, B.; Magnus, W.; Peeters, F.M. | ||||
Title | Excitons and trions in cylindrical nanowires with dielectric mismatch | Type | A1 Journal article | ||
Year | 2008 | Publication | Physica status solidi: C: conferences and critical reviews | Abbreviated Journal | |
Volume | 5 | Issue | 7 | Pages | 2416-2419 |
Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
Abstract | |||||
Address | |||||
Corporate Author | Thesis | ||||
Publisher | Place of Publication | Berlin | Editor | ||
Language | Wos | 000257507200009 | Publication Date | 2008-02-20 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1862-6351; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | Times cited | 3 | Open Access | ||
Notes | Approved | Most recent IF: NA | |||
Call Number | UA @ lucian @ c:irua:69641 | Serial | 1127 | ||
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Author | Slachmuylders, A.F.; Partoens, B.; Magnus, W.; Peeters, F.M. | ||||
Title | Exciton states in cylindrical nanowires | Type | A1 Journal article | ||
Year | 2006 | Publication | Journal of physics : condensed matter | Abbreviated Journal | J Phys-Condens Mat |
Volume | 18 | Issue | 16 | Pages | 3951-3966 |
Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
Abstract | |||||
Address | |||||
Corporate Author | Thesis | ||||
Publisher | Place of Publication | London | Editor | ||
Language | Wos | 000237749000013 | Publication Date | 2006-04-04 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0953-8984;1361-648X; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 2.649 | Times cited | 27 | Open Access | |
Notes | Approved | Most recent IF: 2.649; 2006 IF: 2.038 | |||
Call Number | UA @ lucian @ c:irua:59473 | Serial | 1118 | ||
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Author | Sidor, Y.; Partoens, B.; Peeters, F.M. | ||||
Title | Exciton in a quantum wire in the presence of parallel and perpendicular magnetic fields | Type | A1 Journal article | ||
Year | 2005 | Publication | Physical review : B : condensed matter and materials physics | Abbreviated Journal | Phys Rev B |
Volume | 71 | Issue | Pages | 165323,1-9 | |
Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
Abstract | |||||
Address | |||||
Corporate Author | Thesis | ||||
Publisher | Place of Publication | Lancaster, Pa | Editor | ||
Language | Wos | 000228763100075 | Publication Date | 2005-04-26 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1098-0121;1550-235X; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 3.836 | Times cited | 37 | Open Access | |
Notes | Approved | Most recent IF: 3.836; 2005 IF: 3.185 | |||
Call Number | UA @ lucian @ c:irua:62437 | Serial | 1112 | ||
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Author | Sidor, Y.; Partoens, B.; Peeters, F.M.; Maes, J.; Hayne, M.; Fuster, D.; González, Y.; González, L.; Moshchalkov, V.V. | ||||
Title | Exciton confinement in InAs/InP quantum wires and quantum wells in the presence of a magnetic field | Type | A1 Journal article | ||
Year | 2007 | Publication | Physical review : B : condensed matter and materials physics | Abbreviated Journal | Phys Rev B |
Volume | 76 | Issue | Pages | 195320,1-9 | |
Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
Abstract | |||||
Address | |||||
Corporate Author | Thesis | ||||
Publisher | Place of Publication | Lancaster, Pa | Editor | ||
Language | Wos | 000251326800092 | Publication Date | 2007-11-20 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1098-0121;1550-235X; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 3.836 | Times cited | 21 | Open Access | |
Notes | Approved | Most recent IF: 3.836; 2007 IF: 3.172 | |||
Call Number | UA @ lucian @ c:irua:69662 | Serial | 1111 | ||
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Author | Szafran, B.; Chwiej, T.; Peeters, F.M.; Bednarek, S.; Adamowski, J.; Partoens, B. | ||||
Title | Exciton and negative trion dissociation by an external electric field in vertically coupled quantum dots | Type | A1 Journal article | ||
Year | 2005 | Publication | Physical review : B : condensed matter and materials physics | Abbreviated Journal | Phys Rev B |
Volume | 71 | Issue | Pages | 205316,1-12 | |
Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
Abstract | |||||
Address | |||||
Corporate Author | Thesis | ||||
Publisher | Place of Publication | Lancaster, Pa | Editor | ||
Language | Wos | 000230244300065 | Publication Date | 2005-05-26 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1098-0121;1550-235X; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 3.836 | Times cited | 54 | Open Access | |
Notes | Approved | Most recent IF: 3.836; 2005 IF: 3.185 | |||
Call Number | UA @ lucian @ c:irua:62439 | Serial | 1110 | ||
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Author | Bekaert, J.; Aperis, A.; Partoens, B.; Oppeneer, P.M.; Milošević, M.V. | ||||
Title | Evolution of multigap superconductivity in the atomically thin limit : strain-enhanced three-gap superconductivity in monolayer MgB2 | Type | A1 Journal article | ||
Year | 2017 | Publication | Physical review B | Abbreviated Journal | Phys Rev B |
Volume | 96 | Issue | 9 | Pages | 094510 |
Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
Abstract | Starting from first principles, we show the formation and evolution of superconducting gaps in MgB2 at its ultrathin limit. Atomically thin MgB2 is distinctly different from bulk MgB2 in that surface states become comparable in electronic density to the bulklike sigma and pi bands. Combining the ab initio electron-phonon coupling with the anisotropic Eliashberg equations, we showthat monolayer MgB2 develops three distinct superconducting gaps, on completely separate parts of the Fermi surface due to the emergent surface contribution. These gaps hybridize nontrivially with every extra monolayer added to the film owing to the opening of additional coupling channels. Furthermore, we reveal that the three-gap superconductivity in monolayer MgB2 is robust over the entire temperature range that stretches up to a considerably high critical temperature of 20 K. The latter can be boosted to >50K under biaxial tensile strain of similar to 4%, which is an enhancement that is stronger than in any other graphene-related superconductor known to date. | ||||
Address | |||||
Corporate Author | Thesis | ||||
Publisher | American Physical Society | Place of Publication | New York, N.Y | Editor | |
Language | Wos | 000410166800008 | Publication Date | 2017-09-11 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 2469-9969; 2469-9950 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 3.836 | Times cited | 56 | Open Access | |
Notes | ; This work was supported by TOPBOF-UAntwerp, Research Foundation-Flanders (FWO), the Swedish Research Council (VR), and the Rontgen-Angstrom Cluster. The first-principles calculations have been carried out on the HPC infrastructure of the University of Antwerp (CalcUA), a division of the Flemish Supercomputer Centre (VSC), supported financially by the Hercules Foundation and the Flemish Government (EWI Department). Eliashberg theory calculations were supported through the Swedish National Infrastructure for Computing (SNIC). ; | Approved | Most recent IF: 3.836 | ||
Call Number | UA @ lucian @ c:irua:145623 | Serial | 4741 | ||
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Author | Dixit, H.; Tandon, N.; Cottenier, S.; Saniz, R.; Lamoen, D.; Partoens, B. | ||||
Title | Erratum : First-principles study of possible shallow donors in ZnAl2O4 spinel [Phys. Rev. B 87, 174101 (2013)] | Type | A1 Journal article | ||
Year | 2013 | Publication | Physical review : B : condensed matter and materials physics | Abbreviated Journal | Phys Rev B |
Volume | 88 | Issue | 5 | Pages | 059905-2 |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) | ||||
Abstract | |||||
Address | |||||
Corporate Author | Thesis | ||||
Publisher | Place of Publication | Editor | |||
Language | Wos | 000323572600009 | Publication Date | 2013-08-27 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1098-0121;1550-235X; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 3.836 | Times cited | 1 | Open Access | |
Notes | ; ; | Approved | Most recent IF: 3.836; 2013 IF: 3.664 | ||
Call Number | UA @ lucian @ c:irua:110015 | Serial | 1080 | ||
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Author | Bekaert, J.; Khestanova, E.; Hopkinson, D.G.; Birkbeck, J.; Clark, N.; Zhu, M.; Bandurin, D.A.; Gorbachev, R.; Fairclough, S.; Zou, Y.; Hamer, M.; Terry, D.J.; Peters, J.J.P.; Sanchez, A.M.; Partoens, B.; Haigh, S.J.; Milošević, M.V.; Grigorieva, I., V | ||||
Title | Enhanced superconductivity in few-layer TaS₂ due to healing by oxygenation | Type | A1 Journal article | ||
Year | 2020 | Publication | Nano Letters | Abbreviated Journal | Nano Lett |
Volume | 20 | Issue | 5 | Pages | 3808-3818 |
Keywords | A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) | ||||
Abstract | When approaching the atomically thin limit, defects and disorder play an increasingly important role in the properties of two-dimensional (2D) materials. While defects are generally thought to negatively affect superconductivity in 2D materials, here we demonstrate the contrary in the case of oxygenation of ultrathin tantalum disulfide (TaS2). Our first-principles calculations show that incorporation of oxygen into the TaS2 crystal lattice is energetically favorable and effectively heals sulfur vacancies typically present in these crystals, thus restoring the electronic band structure and the carrier density to the intrinsic characteristics of TaS2. Strikingly, this leads to a strong enhancement of the electron-phonon coupling, by up to 80% in the highly oxygenated limit. Using transport measurements on fresh and aged (oxygenated) few-layer TaS2, we found a marked increase of the superconducting critical temperature (T-c) upon aging, in agreement with our theory, while concurrent electron microscopy and electron-energy loss spectroscopy confirmed the presence of sulfur vacancies in freshly prepared TaS2 and incorporation of oxygen into the crystal lattice with time. Our work thus reveals the mechanism by which certain atomic-scale defects can be beneficial to superconductivity and opens a new route to engineer T-c in ultrathin materials. | ||||
Address | |||||
Corporate Author | Thesis | ||||
Publisher | Place of Publication | Editor | |||
Language | Wos | 000535255300114 | Publication Date | 2020-04-20 | |
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 | 16 | Open Access | |
Notes | ; This work was supported by Research Foundation-Flanders (FWO). J.Be. acknowledges support of a postdoctoral fellowship of the FWO. The computational resources and services used for the first-principles calculations in this work were provided by the VSC (Flemish Supercomputer Center), funded by the FWO and the Flemish Government-department EWI. S.J.H., D.H., and S.F. would like to thank the Engineering and Physical Sciences Research Council (EPSRC) U.K (grants EP/R031711/1, EP/P009050/1 and the Graphene NOWNANO CDT) and the European Research Council (ERC) under the European Union's Horizon 2020 research and innovation program (grant agreement ERC-2016-STG-EvoluTEM-715502, the Hetero2D Synergy grant and EC-FET Graphene Flagship) for funding. We thank Diamond Light Source for access and support in use of the electron Physical Science Imaging Centre (Instrument E02 and proposal numbers EM19315 and MG21597) that contributed to the results presented here. ; | Approved | Most recent IF: 10.8; 2020 IF: 12.712 | ||
Call Number | UA @ admin @ c:irua:170264 | Serial | 6507 | ||
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Author | Partoens, B.; Peeters, F.M. | ||||
Title | Enhanced spin and isospin blockade in two vertically coupled quantum dots | Type | P1 Proceeding | ||
Year | 2001 | Publication | Abbreviated Journal | ||
Volume | Issue | Pages | 1035-1036 | ||
Keywords | P1 Proceeding; Condensed Matter Theory (CMT) | ||||
Abstract | |||||
Address | |||||
Corporate Author | Thesis | ||||
Publisher | Springer | Place of Publication | Berlin | Editor | |
Language | Wos | Publication Date | 0000-00-00 | ||
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | ISBN | Additional Links | UA library record; WoS full record; | ||
Impact Factor | Times cited | Open Access | |||
Notes | Approved | Most recent IF: NA | |||
Call Number | UA @ lucian @ c:irua:37297 | Serial | 1054 | ||
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Author | Dixit, H.; Saniz, R.; Cottenier, S.; Lamoen, D.; Partoens, B. | ||||
Title | Electronic structure of transparent oxides with the Tran-Blaha modified Becke-Johnson potential | Type | A1 Journal article | ||
Year | 2012 | Publication | Journal of physics : condensed matter | Abbreviated Journal | J Phys-Condens Mat |
Volume | 24 | Issue | 20 | Pages | 205503-205503,9 |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) | ||||
Abstract | We present electronic band structures of transparent oxides calculated using the Tran-Blaha modified Becke-Johnson (TB-mBJ) potential. We studied the basic n-type conducting binary oxides In2O3, ZnO, CdO and SnO2 along with the p-type conducting ternary oxides delafossite CuXO2 (X = Al, Ga, In) and spinel ZnX2O4 (X = Co, Rh, Ir). The results are presented for calculated band gaps and effective electron masses. We discuss the improvements in the band gap determination using TB-mBJ compared to the standard generalized gradient approximation (GGA) in density functional theory (DFT) and also compare the electronic band structure with available results from the quasiparticle GW method. It is shown that the calculated band gaps compare well with the experimental and GW results, although the electron effective mass is generally overestimated. | ||||
Address | |||||
Corporate Author | Thesis | ||||
Publisher | Place of Publication | London | Editor | ||
Language | Wos | 000303507100009 | Publication Date | 2012-04-27 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0953-8984;1361-648X; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 2.649 | Times cited | 113 | Open Access | |
Notes | Iwt; Fwo | Approved | Most recent IF: 2.649; 2012 IF: 2.355 | ||
Call Number | UA @ lucian @ c:irua:98222 | Serial | 1017 | ||
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Author | Kishore, V.V.R.; Partoens, B.; Peeters, F.M. | ||||
Title | Electronic structure of InAs/GaSb core-shell nanowires | Type | A1 Journal article | ||
Year | 2012 | Publication | Physical review : B : condensed matter and materials physics | Abbreviated Journal | Phys Rev B |
Volume | 86 | Issue | 16 | Pages | 165439-7 |
Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
Abstract | The electronic and optical properties of InAs/GaSb core-shell nanowires are investigated within the effective mass k . p approach. These systems have a broken band gap, which results in spatially separated confinement of electrons and holes. We investigated these structures for different sizes of the InAs and GaSb core and shell radius. We found that for certain configurations, the conduction band states penetrate into the valence band states resulting in a negative band gap (E-g < 0), which leads to a conduction band ground state that lies below the valence band ground state at the Gamma point. For certain core-shell wires, only one conduction band state penetrates into the valence band and in this case, a minigap Delta opens up away from the Gamma point and as a consequence the electronic properties of the nanowire now depend on both E-g and Delta values. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Editor | |||
Language | Wos | 000310131400005 | Publication Date | 2012-10-23 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1098-0121;1550-235X; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 3.836 | Times cited | 26 | Open Access | |
Notes | ; This work was supported by the Flemish Science Foundation (FWO-Vl). ; | Approved | Most recent IF: 3.836; 2012 IF: 3.767 | ||
Call Number | UA @ lucian @ c:irua:102164 | Serial | 1014 | ||
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Author | Kishore, V.V.R.; Partoens, B.; Peeters, F.M. | ||||
Title | Electronic structure and optical absorption of GaAs/AlxGa1-xAs and AlxGa1-xAs/GaAs core-shell nanowires | Type | A1 Journal article | ||
Year | 2010 | Publication | Physical review : B : condensed matter and materials physics | Abbreviated Journal | Phys Rev B |
Volume | 82 | Issue | 23 | Pages | 235425-235425,9 |
Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
Abstract | The electronic structure of GaAs/AlxGa1−xAs and AlxGa1−xAs/GaAs core-shell nanowires grown in the [001] direction is studied. The k⋅p method with the 6×6 Kohn-Lüttinger Hamiltonian, taking into account the split-off band is used. The variation in the energy level dispersion, the spinor contribution to the ground state and the optical interband absorption are studied. For some range of parameters the top of the valence band exhibits a camelback structure which results in an extra peak in the optical absorption. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Editor | |||
Language | Wos | 000286769100008 | Publication Date | 2010-12-14 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1098-0121;1550-235X; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 3.836 | Times cited | 23 | Open Access | |
Notes | ; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Belgian Science Policy (IAP). ; | Approved | Most recent IF: 3.836; 2010 IF: 3.774 | ||
Call Number | UA @ lucian @ c:irua:86911 | Serial | 1010 | ||
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Author | Dixit, H.; Tandon, N.; Cottenier, S.; Saniz, R.; Lamoen, D.; Partoens, B.; van Speybroeck, V.; Waroquier, M. | ||||
Title | Electronic structure and band gap of zinc spinel oxides beyond LDA : ZnAl2O4, ZnGa2O4 and ZnIn2O4 | Type | A1 Journal article | ||
Year | 2011 | Publication | New journal of physics | Abbreviated Journal | New J Phys |
Volume | 13 | Issue | 6 | Pages | 063002-063002,11 |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) | ||||
Abstract | We examine the electronic structure of the family of ternary zinc spinel oxides ZnX2O4 (X=Al, Ga and In). The band gap of ZnAl2O4 calculated using density functional theory (DFT) is 4.25 eV and is overestimated compared with the experimental value of 3.83.9 eV. The DFT band gap of ZnGa2O4 is 2.82 eV and is underestimated compared with the experimental value of 4.45.0 eV. Since DFT typically underestimates the band gap in the oxide system, the experimental measurements for ZnAl2O4 probably require a correction. We use two first-principles techniques capable of describing accurately the excited states of semiconductors, namely the GW approximation and the modified BeckeJohnson (MBJ) potential approximation, to calculate the band gap of ZnX2O4. The GW and MBJ band gaps are in good agreement with each other. In the case of ZnAl2O4, the predicted band gap values are >6 eV, i.e. ~2 eV larger than the only reported experimental value. We expect future experimental work to confirm our results. Our calculations of the electron effective masses and the second band gap indicate that these compounds are very good candidates to act as transparent conducting host materials. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Bristol | Editor | ||
Language | Wos | 000292137500002 | Publication Date | 2011-06-03 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1367-2630; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 3.786 | Times cited | 98 | Open Access | |
Notes | Iwt; Fwo; Bof-Noi | Approved | Most recent IF: 3.786; 2011 IF: 4.177 | ||
Call Number | UA @ lucian @ c:irua:89555 | Serial | 1008 | ||
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Author | Zeng, Y.-J.; Schouteden, K.; Amini, M.N.; Ruan, S.-C.; Lu, Y.-F.; Ye, Z.-Z.; Partoens, B.; Lamoen, D.; Van Haesendonck, C. | ||||
Title | Electronic band structures and native point defects of ultrafine ZnO nanocrystals | Type | A1 Journal article | ||
Year | 2015 | Publication | ACS applied materials and interfaces | Abbreviated Journal | Acs Appl Mater Inter |
Volume | 7 | Issue | 7 | Pages | 10617-10622 |
Keywords | A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) | ||||
Abstract | Ultrafine ZnO nanocrystals with a thickness down to 0.25 nm are grown by a metalorganic chemical vapor deposition method. Electronic band structures and native point defects of ZnO nanocrystals are studied by a combination of scanning tunneling microscopy/spectroscopy and first-principles density functional theory calculations. Below a critical thickness of nm ZnO adopts a graphitic-like structure and exhibits a wide band gap similar to its wurtzite counterpart. The hexagonal wurtzite structure, with a well-developed band gap evident from scanning tunneling spectroscopy, is established for a thickness starting from similar to 1.4 nm. With further increase of the thickness to 2 nm, V-O-V-Zn defect pairs are easily produced in ZnO nanocrystals due to the self-compensation effect in highly doped semiconductors. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Editor | |||
Language | Wos | 000355055000063 | Publication Date | 2015-04-29 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1944-8244;1944-8252; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 7.504 | Times cited | 15 | Open Access | |
Notes | Hercules; EWI | Approved | Most recent IF: 7.504; 2015 IF: 6.723 | ||
Call Number | c:irua:126408 | Serial | 999 | ||
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Author | Ravi Kishore, V.V.; Partoens, B.; Peeters, F.M. | ||||
Title | Electronic and optical properties of core-shell nanowires in a magnetic field | Type | A1 Journal article | ||
Year | 2014 | Publication | Journal of physics : condensed matter | Abbreviated Journal | J Phys-Condens Mat |
Volume | 26 | Issue | 9 | Pages | 095501-95512 |
Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
Abstract | The electronic and optical properties of zincblende nanowires are investigated in the presence of a uniform magnetic field directed along the [001] growth direction within the k . p method. We focus our numerical study on core-shell nanowires consisting of the III-V materials GaAs, AlxGa1-xAs and AlyGa1-y/0.51In0.49P. Nanowires with electrons confined in the core exhibit a Fock-Darwin-like spectrum, whereas nanowires with electrons confined in the shell show Aharonov-Bohm oscillations. Thus, by properly choosing the core and the shell materials of the nanowire, the optical properties in a magnetic field can be tuned in very different ways. | ||||
Address | |||||
Corporate Author | Thesis | ||||
Publisher | Place of Publication | London | Editor | ||
Language | Wos | 000331954500006 | Publication Date | 2014-02-12 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0953-8984;1361-648X; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 2.649 | Times cited | 10 | Open Access | |
Notes | ; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem Foundation of the Flemish government. ; | Approved | Most recent IF: 2.649; 2014 IF: 2.346 | ||
Call Number | UA @ lucian @ c:irua:115845 | Serial | 998 | ||
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Author | Hernández-Nieves, A.D.; Partoens, B.; Peeters, F.M. | ||||
Title | Electronic and magnetic properties of superlattices of graphene/graphane nanoribbons with different edge hydrogenation | Type | A1 Journal article | ||
Year | 2010 | Publication | Physical review : B : condensed matter and materials physics | Abbreviated Journal | Phys Rev B |
Volume | 82 | Issue | 16 | Pages | 165412-165412,9 |
Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
Abstract | Zigzag graphene nanoribbons patterned on graphane are studied using spin-polarized ab initio calculations. We found that the electronic and magnetic properties of the graphene/graphane superlattice strongly depends on the degree of hydrogenation at the interfaces between the two materials. When both zigzag interfaces are fully hydrogenated, the superlattice behaves like a freestanding zigzag graphene nanoribbon, and the magnetic ground state is antiferromagnetic. When one of the interfaces is half hydrogenated, the magnetic ground state becomes ferromagnetic, and the system is very close to being a half metal with possible spintronics applications whereas the magnetic ground state of the superlattice with both interfaces half hydrogenated is again antiferromagnetic. In this last case, both edges of the graphane nanoribbon also contribute to the total magnetization of the system. All the spin-polarized ground states are semiconducting, independent of the degree of hydrogenation of the interfaces. The ab initio results are supplemented by a simple tight-binding analysis that captures the main qualitative features. Our ab initio results show that patterned hydrogenation of graphene is a promising way to obtain stable graphene nanoribbons with interesting technological applications. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Editor | |||
Language | Wos | 000282569500011 | Publication Date | 2010-10-07 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1098-0121;1550-235X; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 3.836 | Times cited | 46 | Open Access | |
Notes | ; This work was supported by the Flemish Science Foundation (FWO-VI), the Belgian Science Policy (IAP), and the collaborative project FWO-MINCyT (FW/08/01). A. D. H. acknowledges also support from ANPCyT (under Grant No. PICT2008-2236) ; | Approved | Most recent IF: 3.836; 2010 IF: 3.774 | ||
Call Number | UA @ lucian @ c:irua:85030 | Serial | 996 | ||
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Author | Peelaers, H.; Partoens, B.; Peeters, F.M. | ||||
Title | Electronic and dynamical properties of Si/Ge core-shell nanowires | Type | A1 Journal article | ||
Year | 2010 | Publication | Physical review : B : condensed matter and materials physics | Abbreviated Journal | Phys Rev B |
Volume | 82 | Issue | 11 | Pages | 113411-113411,4 |
Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
Abstract | Full ab initio techniques are applied to study the electronic and dynamical properties of free standing, hydrogen-passivated Si/Ge core-shell nanowires oriented along the [110] direction. All studied wires exhibit a direct band gap and are found to be structurally stable. The different contributions of the core and shell atoms to the phonon spectra are identified. The acoustic phonon velocities and the frequencies of some typical optical modes are compared with those of pure Si and Ge nanowires. These depend either on the concentration or on the type of core material. Optical modes are hardened and longitudinal acoustic velocities are softened with decreasing wire diameter. | ||||
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Language | Wos | 000282270000001 | Publication Date | 2010-09-29 | |
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ISSN | 1098-0121;1550-235X; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 3.836 | Times cited | 13 | Open Access | |
Notes | ; This work was supported by the Flemish Science Foundation (FWO-Vl), the Belgian Science Policy (IAP), and NOI-BOF (University of Antwerp). ; | Approved | Most recent IF: 3.836; 2010 IF: 3.774 | ||
Call Number | UA @ lucian @ c:irua:85421 | Serial | 995 | ||
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