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Author |
Reyntjens, P.D.; Tiwari, S.; Van de Put, M.L.; Sorée, B.; Vandenberghe, W.G. |
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Title  |
Ab-initio study of magnetically intercalated Tungsten diselenide |
Type |
P1 Proceeding |
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Year |
2020 |
Publication |
International Conference on Simulation of Semiconductor Processes and Devices : [proceedings]
T2 – International Conference on Simulation of Semiconductor Processes and, Devices (SISPAD), SEP 23-OCT 06, 2020 |
Abbreviated Journal |
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Volume |
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Issue |
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Pages |
97-100 |
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Keywords |
P1 Proceeding; Condensed Matter Theory (CMT) |
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Abstract |
We theoretically investigate the effect of intercalation of third row transition metals (Co, Cr, Fe, Mn, Ti and V) in the layers of WSe2. Using density functional theory (DFT), we investigate the structural stability. We also compute the DFT energies of various magnetic spin configurations. Using these energies, we construct a Heisenberg Hamiltonian and perform a Monte Carlo study on each WSe2 + intercalant system to estimate the Curie or Neel temperature. We find ferromagnetic ground states for Ti and Cr intercalation, with Curie temperatures of 31K and 225K, respectively. In Fe-intercalated WSe2, we predict that antiferromagnetic ordering is present up to 564K. For V intercalation, we find that the system exhibits a double phase transition. |
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Wos |
000636981000025 |
Publication Date |
2020-11-02 |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
978-4-86348-763-5 |
ISBN |
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Additional Links |
UA library record; WoS full record |
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Impact Factor |
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Times cited |
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Open Access |
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Notes |
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Approved |
Most recent IF: NA |
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Call Number |
UA @ admin @ c:irua:178345 |
Serial |
7402 |
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| Permanent link to this record |
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Author |
Reyntjens, P.D.; Tiwari, S.; van de Put, M.L.; Sorée, B.; Vandenberghe, W.G. |
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Title |
Ab-initio study of magnetically intercalated platinum diselenide : the impact of platinum vacancies |
Type |
A1 Journal article |
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Year |
2021 |
Publication |
Materials |
Abbreviated Journal |
Materials |
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Volume |
14 |
Issue |
15 |
Pages |
4167 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
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Abstract |
We study the magnetic properties of platinum diselenide (PtSe2) intercalated with Ti, V, Cr, and Mn, using first-principle density functional theory (DFT) calculations and Monte Carlo (MC) simulations. First, we present the equilibrium position of intercalants in PtSe2 obtained from the DFT calculations. Next, we present the magnetic groundstates for each of the intercalants in PtSe2 along with their critical temperature. We show that Ti intercalants result in an in-plane AFM and out-of-plane FM groundstate, whereas Mn intercalant results in in-plane FM and out-of-plane AFM. V intercalants result in an FM groundstate both in the in-plane and the out-of-plane direction, whereas Cr results in an AFM groundstate both in the in-plane and the out-of-plane direction. We find a critical temperature of <0.01 K, 111 K, 133 K, and 68 K for Ti, V, Cr, and Mn intercalants at a 7.5% intercalation, respectively. In the presence of Pt vacancies, we obtain critical temperatures of 63 K, 32 K, 221 K, and 45 K for Ti, V, Cr, and Mn-intercalated PtSe2, respectively. We show that Pt vacancies can change the magnetic groundstate as well as the critical temperature of intercalated PtSe2, suggesting that the magnetic groundstate in intercalated PtSe2 can be controlled via defect engineering. |
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Wos |
000682047700001 |
Publication Date |
2021-07-27 |
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Abbreviated Series Title |
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Series Issue |
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Edition |
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ISSN |
1996-1944 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.654 |
Times cited |
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Open Access |
OpenAccess |
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Notes |
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Approved |
Most recent IF: 2.654 |
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Call Number |
UA @ admin @ c:irua:180540 |
Serial |
6966 |
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Author |
Cai, Z.L.; Martin, J.M.L.; François, J.P.; Gijbels, R. |
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Title |
Ab initio study of the X2\Sigma+ and A 2\Pi states of the SiN radical |
Type |
A1 Journal article |
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Year |
1996 |
Publication |
Chemical physics letters |
Abbreviated Journal |
Chem Phys Lett |
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Volume |
252 |
Issue |
5/6 |
Pages |
398-404 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
The equilibrium bond length, harmonic frequency, first and second order anharmonicity constants, rotational and centrifugal distortion constants, as well as the rotation-vibrational and centrifugal coupling constants for the ground X(2) Sigma(+) and first excited A(2) Pi states of the SiN radical have been calculated at the complete active space SCF (CASSCF), multireference CI (MRCI) and coupled cluster (CCSD(T)) levels using Dunning's correlation-consistent basis sets. The excitation energy of the A(2) Pi State has also been computed at these theoretical levels. Dipole moments of SiN in the X(2) Sigma(+) and A(2) Pi states are given. Our study shows that core correlation must be considered in order to obtain satisfactory accuracy for the spectroscopic constants. |
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Publisher |
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Place of Publication |
Amsterdam |
Editor |
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Language |
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Wos |
A1996UJ45000017 |
Publication Date |
2003-05-12 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0009-2614; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
1.897 |
Times cited |
28 |
Open Access |
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Notes |
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Approved |
no |
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Call Number |
UA @ lucian @ c:irua:12328 |
Serial |
40 |
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| Permanent link to this record |
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Author |
Martin, J.M.L.; François, J.P.; Gijbels, R. |
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Title |
Ab initio study of the structure, infrared spectra and heat of formation of C4 |
Type |
A1 Journal article |
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Year |
1991 |
Publication |
The journal of chemical physics |
Abbreviated Journal |
J Chem Phys |
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Volume |
94 |
Issue |
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Pages |
3753-3761 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Place of Publication |
New York, N.Y. |
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Language |
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Wos |
A1991FA77800052 |
Publication Date |
0000-00-00 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0021-9606 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.952 |
Times cited |
62 |
Open Access |
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Notes |
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Approved |
no |
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Call Number |
UA @ lucian @ c:irua:715 |
Serial |
38 |
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| Permanent link to this record |
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Author |
Martin, J.M.L.; Taylor, P.R.; François, J.P.; Gijbels, R. |
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Title |
Ab initio study of the spectroscopy, kinetics, and thermochemistry of the C2N and CN2 molecules |
Type |
A1 Journal article |
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Year |
1994 |
Publication |
Chemical physics letters |
Abbreviated Journal |
Chem Phys Lett |
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Volume |
226 |
Issue |
5/6 |
Pages |
475-483 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
Several structures and electronic states of the C2N and CN2 molecules have been studied using complete active space SCF (CASSCF), multireference configuration interaction (MRCI), and coupled cluster (CCSD(T)) methods. Both molecules are very stable. Our best computed total atomization energies SIGMAD(e) are 288.6 +/- 2 kcal/mol for CN2, and 294.1 +/- 2 kcal/mol for C2N. The CNC and CCN structures for C2N are nearly isoenergetic. CNN(3PI) lies about 30 kcal/mol above NCN(3PI(g)), but has a high barrier towards interconversion and is therefore observed experimentally. Computed harmonic frequencies for CNN are sensitive to the correlation treatment: they are reproduced well using multireference methods as well as the CCSD(T) method. High spin contamination has a detrimental effect on computed harmonic frequencies at the CCSD(T) level. |
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Place of Publication |
Amsterdam |
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Wos |
A1994PE00500008 |
Publication Date |
2002-07-25 |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0009-2614; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
1.897 |
Times cited |
46 |
Open Access |
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Notes |
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Approved |
no |
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Call Number |
UA @ lucian @ c:irua:10256 |
Serial |
37 |
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| Permanent link to this record |
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Author |
Martin, J.M.L.; Taylor, P.R.; François, J.P.; Gijbels, R. |
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Title |
Ab initio study of the spectroscopy, kinetics, and thermochemistry of the BN2 molecule |
Type |
A1 Journal article |
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Year |
1994 |
Publication |
Chemical physics letters |
Abbreviated Journal |
Chem Phys Lett |
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Volume |
222 |
Issue |
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Pages |
517-523 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Amsterdam |
Editor |
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Language |
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Wos |
A1994NN02600016 |
Publication Date |
2002-07-25 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0009-2614; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
1.897 |
Times cited |
14 |
Open Access |
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Notes |
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Approved |
no |
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Call Number |
UA @ lucian @ c:irua:10255 |
Serial |
36 |
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Author |
Peelaers, H.; Durgun, E.; Partoens, B.; Bilc, D.I.; Ghosez, P.; Van de Walle, C.G.; Peeters, F.M. |
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Title |
Ab initio study of hydrogenic effective mass impurities in Si nanowires |
Type |
A1 Journal article |
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Year |
2017 |
Publication |
Journal of physics : condensed matter |
Abbreviated Journal |
J Phys-Condens Mat |
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Volume |
29 |
Issue |
29 |
Pages |
095303 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
The effect of B and P dopants on the band structure of Si nanowires is studied using electronic structure calculations based on density functional theory. At low concentrations a dispersionless band is formed, clearly distinguishable from the valence and conduction bands. Although this band is evidently induced by the dopant impurity, it turns out to have purely Si character. These results can be rigorously analyzed in the framework of effective mass theory. In the process we resolve some common misconceptions about the physics of hydrogenic shallow impurities, which can be more clearly elucidated in the case of nanowires than would be possible for bulk Si. We also show the importance of correctly describing the effect of dielectric confinement, which is not included in traditional electronic structure calculations, by comparing the obtained results with those of G(0)W(0) calculations. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
London |
Editor |
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Language |
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Wos |
000395103900002 |
Publication Date |
2017-01-06 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0953-8984 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.649 |
Times cited |
1 |
Open Access |
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Notes |
; This work was supported by the Flemish Science Foundation (FWO-Vl), the NSF MRSEC Program under award No. DMR11-21053, and the Army Research Office (W911NF-13-1-0380). DIB acknowledges financial support from the grant of the Romanian National Authority for Scientific Research, CNCS UEFISCDI, project No. PN-II-RU-TE-2011-3-0085. Ph G acknowledges a research professorship of the Francqui foundation and financial support of the ARC project AIMED and FNRS project HiT4FiT. This research used resources of the Ceci HPC Center funded by F R S-FNRS (Grant No. 2.5020.1) and of the National Energy Research Scientific Computing Center, a DOE Office of Science User Facility supported by the Office of Science of the US Department of Energy under Contract No. DE-AC02-05CH11231. ; |
Approved |
Most recent IF: 2.649 |
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Call Number |
UA @ lucian @ c:irua:142447 |
Serial |
4584 |
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| Permanent link to this record |
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Author |
Martin, J.M.L.; François, J.P.; Gijbels, R. |
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Title |
Ab initio spectroscopy and thermochemistry of the BN molecule |
Type |
A1 Journal article |
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Year |
1991 |
Publication |
Zeitschrift für Physik : D : atoms, molecules and clusters |
Abbreviated Journal |
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Volume |
21 |
Issue |
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Pages |
47-55 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Berlin |
Editor |
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Language |
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Wos |
A1991GA17200008 |
Publication Date |
0000-00-00 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0178-7683 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
|
Times cited |
17 |
Open Access |
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Notes |
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Approved |
no |
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Call Number |
UA @ lucian @ c:irua:714 |
Serial |
34 |
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Author |
Bafekry, A.; Mortazavi, B.; Faraji, M.; Shahrokhi, M.; Shafique, A.; Jappor, H.R.; Nguyen, C.; Ghergherehchi, M.; Feghhi, S.A.H. |
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Title |
Ab initio prediction of semiconductivity in a novel two-dimensional Sb₂X₃ (X= S, Se, Te) monolayers with orthorhombic structure |
Type |
A1 Journal article |
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Year |
2021 |
Publication |
Scientific Reports |
Abbreviated Journal |
Sci Rep-Uk |
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Volume |
11 |
Issue |
1 |
Pages |
10366 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
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Abstract |
Sb2S3 and Sb2Se3 are well-known layered bulk structures with weak van der Waals interactions. In this work we explore the atomic lattice, dynamical stability, electronic and optical properties of Sb2S3, Sb2Se3 and Sb2Te3 monolayers using the density functional theory simulations. Molecular dynamics and phonon dispersion results show the desirable thermal and dynamical stability of studied nanosheets. On the basis of HSE06 and PBE/GGA functionals, we show that all the considered novel monolayers are semiconductors. Using the HSE06 functional the electronic bandgap of Sb2S3, Sb2Se3 and Sb2Te3 monolayers are predicted to be 2.15, 1.35 and 1.37 eV, respectively. Optical simulations show that the first absorption coefficient peak for Sb2S3, Sb2Se3 and Sb2Te3 monolayers along in-plane polarization is suitable for the absorption of the visible and IR range of light. Interestingly, optically anisotropic character along planar directions can be desirable for polarization-sensitive photodetectors. Furthermore, we systematically investigate the electrical transport properties with combined first-principles and Boltzmann transport theory calculations. At optimal doping concentration, we found the considerable larger power factor values of 2.69, 4.91, and 5.45 for hole-doped Sb2S3, Sb2Se3, and Sb2Te3, respectively. This study highlights the bright prospect for the application of Sb2S3, Sb2Se3 and Sb2Te3 nanosheets in novel electronic, optical and energy conversion systems. |
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Corporate Author |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000656961400019 |
Publication Date |
2021-05-14 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2045-2322 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
4.259 |
Times cited |
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Open Access |
OpenAccess |
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Notes |
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Approved |
Most recent IF: 4.259 |
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Call Number |
UA @ admin @ c:irua:179188 |
Serial |
6965 |
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| Permanent link to this record |
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Author |
Tiwari, S.; Van de Put, M.L.; Sorée, B.; Vandenberghe, W.G. |
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Title |
Ab initio modeling of few-layer dilute magnetic semiconductors |
Type |
P1 Proceeding |
| |
Year |
2021 |
Publication |
International Conference on Simulation of Semiconductor Processes and Devices : [proceedings]
T2 – International Conference on Simulation of Semiconductor Processes and, Devices (SISPAD), SEP 27-29, 2021, Dallas, TX |
Abbreviated Journal |
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Volume |
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Issue |
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Pages |
141-145 |
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Keywords |
P1 Proceeding; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
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Abstract |
We present a computational model to model the magnetic structure of two-dimensional (2D) dilute-magnetic-semiconductors (DMS) both the monolayers and multilayers using first-principles density functional theory (DFT), as well as their magnetic phase transition as a function of temperature using Monte-Carlo simulations. Using our method, we model the magnetic structure of bulk, bilayer, and monolayer MoS2 substitutionally doped with Fe atoms. We find that the out-of-plane interaction in bilayer MoS2 is weakly ferromagnetic, whereas in bulk MoS2 it is strongly anti-ferromagnetic. Finally, we show that the magnetic order is more robust in bilayer Fe-doped MoS2 compared to the monolayer and results in a room-temperature FM at an atomic substitution of 14-16%. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000766985400034 |
Publication Date |
2021-11-08 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
978-1-6654-0685-7 |
ISBN |
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Additional Links |
UA library record; WoS full record |
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Impact Factor |
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Times cited |
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Open Access |
Not_Open_Access |
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Notes |
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Approved |
Most recent IF: NA |
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Call Number |
UA @ admin @ c:irua:187291 |
Serial |
7401 |
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Author |
Sabani, D.; Bacaksiz, C.; Milošević, M.V. |
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Title |
Ab initio methodology for magnetic exchange parameters: Generic four-state energy mapping onto a Heisenberg spin Hamiltonian |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Physical Review B |
Abbreviated Journal |
Phys Rev B |
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Volume |
102 |
Issue |
1 |
Pages |
014457-14458 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
The recent development in the field of two-dimensional magnetic materials urges reliable theoretical methodology for determination of magnetic properties. Among the available methods, ab initio four-state energy mapping based on density functional theory stands out as a powerful technique to calculate the magnetic exchange interaction in the Heisenberg spin model. Although the required formulas were explained in earlier works, the considered Hamiltonian in those studies always corresponded to the specific case that the off-diagonal part of J matrix is antisymmetric, which may be misleading in other cases. Therefore, using the most general form of the Heisenberg spin Hamiltonian, we here derive the generic formulas. With a proper choice of four different magnetic states, a single formula governs all elements of the exchange interaction matrix for any considered pair of spin sites. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000554409500002 |
Publication Date |
2020-07-31 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2469-9969; 2469-9950 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.7 |
Times cited |
13 |
Open Access |
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Notes |
; This work was supported by the Research Foundation-Flanders (FWO-Vlaanderen) and the Special Research Funds of the University of Antwerp (TOPBOF). The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center), funded by the Research Foundation-Flanders (FWO-Vlaanderen) and the Flemish Government, Department EWI. ; |
Approved |
Most recent IF: 3.7; 2020 IF: 3.836 |
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Call Number |
UA @ admin @ c:irua:171203 |
Serial |
6448 |
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Author |
Schowalter, M.; Rosenauer, A.; Lamoen, D.; Kruse, P.; Gerthsen, D. |
|
| |
Title |
Ab initio computation of the mean inner Coulomb potential of wurtzite-type semiconductors and gold |
Type |
A1 Journal article |
| |
Year |
2006 |
Publication |
Applied Physics Letters |
Abbreviated Journal |
Appl Phys Lett |
|
| |
Volume |
88 |
Issue |
23 |
Pages |
Artn 232108 |
|
| |
Keywords |
A1 Journal article; Electron Microscopy for Materials Science (EMAT); |
|
| |
Abstract |
|
|
| |
Address |
|
|
| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
American Institute of Physics |
Place of Publication |
New York, N.Y. |
Editor |
|
|
| |
Language |
|
Wos |
000238914500031 |
Publication Date |
2006-06-19 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
0003-6951; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
3.411 |
Times cited |
8 |
Open Access |
|
|
| |
Notes |
|
Approved |
Most recent IF: 3.411; 2006 IF: 3.977 |
|
| |
Call Number |
UA @ lucian @ c:irua:60581 |
Serial |
33 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Schowalter, M.; Rosenauer, A.; Lamoen, D.; Kruse, P.; Gerthsen, D. |
|
| |
Title |
Ab initio computation of the mean inner Coulomb potential of technological important semiconductors |
Type |
A1 Journal article |
| |
Year |
2005 |
Publication |
|
Abbreviated Journal |
|
|
| |
Volume |
1007 |
Issue |
|
Pages |
233-236 |
|
| |
Keywords |
A1 Journal article; Electron Microscopy for Materials Science (EMAT); |
|
| |
Abstract |
|
|
| |
Address |
|
|
| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
|
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 |
0930-8989 |
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:72915 |
Serial |
32 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Schowalter, M.; Titantah, J.T.; Lamoen, D.; Kruse, P. |
|
| |
Title |
Ab initio computation of the mean inner Coulomb potential of amorphous carbon structures |
Type |
A1 Journal article |
| |
Year |
2005 |
Publication |
Applied physics letters |
Abbreviated Journal |
Appl Phys Lett |
|
| |
Volume |
86 |
Issue |
|
Pages |
112102 |
|
| |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
|
| |
Abstract |
|
|
| |
Address |
|
|
| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
American Institute of Physics |
Place of Publication |
New York, N.Y. |
Editor |
|
|
| |
Language |
|
Wos |
000228050700042 |
Publication Date |
2005-03-04 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
0003-6951; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
3.411 |
Times cited |
15 |
Open Access |
|
|
| |
Notes |
|
Approved |
Most recent IF: 3.411; 2005 IF: 4.127 |
|
| |
Call Number |
UA @ lucian @ c:irua:51764 |
Serial |
31 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Surmenev, R.A.; Grubova, I.Y.; Neyts, E.; Teresov, A.D.; Koval, N.N.; Epple, M.; Tyurin, A.I.; Pichugin, V.F.; Chaikina, M.V.; Surmeneva, M.A. |
|
| |
Title |
Ab initio calculations and a scratch test study of RF-magnetron sputter deposited hydroxyapatite and silicon-containing hydroxyapatite coatings |
Type |
A1 Journal article |
| |
Year |
2020 |
Publication |
Surfaces and interfaces |
Abbreviated Journal |
|
|
| |
Volume |
21 |
Issue |
|
Pages |
|
|
| |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
| |
Abstract |
A crucial property for implants is their biocompatibility. To ensure biocompatibility, thin coatings of hydroxyapatite (HA) are deposited on the actual implant. In this study, we investigate the effects of the addition of silicate anions to the structure of hydroxyapatite coatings on their adhesion strength via a scratch test and ab initio calculations. We find that both the grain size and adhesion strength decrease with the increase in the silicon content in the HA coating (SiHA). The increase in the silicon content to 1.2 % in the HA coating leads to a decrease in the average crystallite size from 28 to 21 nm, and in the case of 4.6 %, it leads to the formation of an amorphous or nanocrystalline film. The decreases in the grain and crystallite sizes lead to peeling and destruction of the coating from the titanium substrate at lower loads. Further, our ab initio simulations demonstrate an increased number of molecular bonds at the amorphous SiHA-TiO2 interface. However, the experimental results revealed that the structure and grain size have more pronounced effects on the adhesion strength of the coatings. In conclusion, based on the results of the ab initio simulations and the experimental results, we suggest that the presence of Si in the form of silicate ions in the HA coating has a significant impact on the structure, grain size, and number of molecular bonds at the interface and on the adhesion strength of the SiHA coating to the titanium substrate. |
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| |
Address |
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| |
Corporate Author |
|
Thesis |
|
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| |
Publisher |
|
Place of Publication |
|
Editor |
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|
| |
Language |
|
Wos |
000697616300009 |
Publication Date |
2020-10-02 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
2468-0230 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
6.2 |
Times cited |
|
Open Access |
|
|
| |
Notes |
|
Approved |
Most recent IF: 6.2; 2020 IF: NA |
|
| |
Call Number |
UA @ admin @ c:irua:181685 |
Serial |
7400 |
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| Permanent link to this record |
| |
|
| |
|
Author |
Dadsetani, M.; Titantah, J.T.; Lamoen, D. |
|
| |
Title |
Ab initio calculation of the energy-loss near-edge structure of some carbon allotropes: comparison with n-diamond |
Type |
A1 Journal article |
| |
Year |
2010 |
Publication |
Diamond and related materials |
Abbreviated Journal |
Diam Relat Mater |
|
| |
Volume |
19 |
Issue |
1 |
Pages |
73-77 |
|
| |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
|
| |
Abstract |
The energy-loss near-edge structure (ELNES) spectra of several carbon allotropes (non-hydrogenated and hydrogenated face-centered cubic (FCC) carbon, rhombohedral carbon, glitter, hexagonite and lonsdaleite) are calculated within the supercell-core-excited density functional theory approach. In particular an experimental ELNES spectrum of new diamond (n-diamond) [Konyashin et al., Diamond Relat. Mater. 10, (2001) 99102] is compared with the ELNES spectra of FCC carbon, rhombohedral carbon and the so-called glitter structure. Our calculations show that the ELNES spectrum considered in that publication cannot be that of FCC carbon. |
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| |
Address |
|
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| |
Corporate Author |
|
Thesis |
|
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| |
Publisher |
|
Place of Publication |
Amsterdam |
Editor |
|
|
| |
Language |
|
Wos |
000274234500013 |
Publication Date |
2009-11-12 |
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| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
0925-9635; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
2.561 |
Times cited |
11 |
Open Access |
|
|
| |
Notes |
Goa; Esteem 026019 |
Approved |
Most recent IF: 2.561; 2010 IF: 1.825 |
|
| |
Call Number |
UA @ lucian @ c:irua:79444 |
Serial |
29 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Titantah, J.T.; Lamoen, D.; Schowalter, M.; Rosenauer, A. |
|
| |
Title |
Ab initio based atomic scattering amplitudes and {002} electron structure factors of InxGa1-xAs/GaAs quantum wells |
Type |
A1 Journal article |
| |
Year |
2010 |
Publication |
Journal of physics : conference series |
Abbreviated Journal |
|
|
| |
Volume |
209 |
Issue |
1 |
Pages |
012040,1-012040,6 |
|
| |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
|
| |
Abstract |
The atomic scattering amplitudes of the various atoms of the systems Ga1−xInxAs, GaAs1−xNx and InAs1−xNx are calculated using the density functional theory (DFT) approach. The scattering amplitudes of N, Ga, As and In in the model systems are compared with the frequently used Doyle and Turner values. Deviation from the latter values is found for small scattering vectors (s<0.3Å−1) and for these scattering vectors dependence on the orientation of the scattering vector and the chemical environment is reported. We suggest a parametrization of these modified scattering amplitudes (MASAs) for small scattering vectors (s<1.0Å−1). The MASAs are exploited within zero pressure classical Metropolis Monte Carlo (MC), finite temperature calculations to investigate the effect of quantum well size on the electron {002} structure factor (SF) of Ga1−xInxAs quantum wells. |
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| |
Address |
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Corporate Author |
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Thesis |
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| |
Publisher |
|
Place of Publication |
Bristol |
Editor |
|
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| |
Language |
|
Wos |
000283739100040 |
Publication Date |
2010-02-27 |
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| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
1742-6596; |
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:85760 |
Serial |
28 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Torun, E.; Sahin, H.; Chaves, A.; Wirtz, L.; Peeters, F.M. |
|
| |
Title |
Ab initio and semiempirical modeling of excitons and trions in monolayer TiS3 |
Type |
A1 Journal article |
| |
Year |
2018 |
Publication |
Physical review B |
Abbreviated Journal |
Phys Rev B |
|
| |
Volume |
98 |
Issue |
7 |
Pages |
075419 |
|
| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
| |
Abstract |
We explore the electronic and the optical properties of monolayer TiS3, which shows in-plane anisotropy and is composed of a chain-like structure along one of the lattice directions. Together with its robust direct band gap, which changes very slightly with stacking order and with the thickness of the sample, the anisotropic physical properties of TiS3 make the material very attractive for various device applications. In this study, we present a detailed investigation on the effect of the crystal anisotropy on the excitons and the trions of the TiS3 monolayer. We use many-body perturbation theory to calculate the absorption spectrum of anisotropic TiS3 monolayer by solving the Bethe-Salpeter equation. In parallel, we implement and use a Wannier-Mott model for the excitons that takes into account the anisotropic effective masses and Coulomb screening, which are obtained from ab initio calculations. This model is then extended for the investigation of trion states of monolayer TiS3. Our calculations indicate that the absorption spectrum of monolayer TiS3 drastically depends on the polarization of the incoming light, which excites different excitons with distinct binding energies. In addition, the binding energies of positively and the negatively charged trions are observed to be distinct and they exhibit an anisotropic probability density distribution. |
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| |
Address |
|
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| |
Corporate Author |
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Thesis |
|
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| |
Publisher |
American Physical Society |
Place of Publication |
New York, N.Y |
Editor |
|
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| |
Language |
|
Wos |
000442342100002 |
Publication Date |
2018-08-21 |
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| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
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| |
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 |
10 |
Open Access |
|
|
| |
Notes |
; This work was supported by the Flemish Science Foundation (FWO-Vl) and the FLAG-ERA project TRANS-2D-TMD. H.S. acknowledges financial support from TUBITAK under Project No. 117F095. A.C. acknowledges support from the Brazilian Research Council (CNPq), through the PRONEX/FUNCAP and Science Without Borders programs, and from the Lemann Foundation. E.T. and L.W. acknowledge support from the National Research Fund, Luxembourg (IN-TER/ANR/13/20/NANOTMD). ; |
Approved |
Most recent IF: 3.836 |
|
| |
Call Number |
UA @ lucian @ c:irua:153721UA @ admin @ c:irua:153721 |
Serial |
5076 |
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| Permanent link to this record |
| |
|
| |
|
Author |
Sobrino Fernandez, M.M.; Neek-Amal, M.; Peeters, F.M. |
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| |
Title |
AA-stacked bilayer square ice between graphene layers |
Type |
A1 Journal article |
| |
Year |
2015 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
|
| |
Volume |
92 |
Issue |
92 |
Pages |
245428 |
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| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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| |
Abstract |
Water confined between two graphene layers with a separation of a few A forms a layered two-dimensional ice structure. Using large scale molecular dynamics simulations with the adoptable ReaxFF interatomic potential we found that flat monolayer ice with a rhombic-square structure nucleates between the graphene layers which is nonpolar and nonferroelectric. We provide different energetic considerations and H-bonding results that explain the interlayer and intralayer properties of two-dimensional ice. The controversial AA stacking found experimentally [Algara-Siller et al., Nature (London) 519, 443 (2015)] is consistent with our minimum-energy crystal structure of bilayer ice. Furthermore, we predict that an odd number of layers of ice has the same lattice structure as monolayer ice, while an even number of ice layers exhibits the square ice AA stacking of bilayer ice. |
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| |
Address |
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Corporate Author |
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Thesis |
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Publisher |
|
Place of Publication |
Lancaster, Pa |
Editor |
|
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| |
Language |
|
Wos |
000366731800004 |
Publication Date |
2015-12-17 |
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| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
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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 |
40 |
Open Access |
|
|
| |
Notes |
; This work was supported by the ESF-Eurographene project CONGRAN, and the Flemish Science Foundation (FWO-Vl). ; |
Approved |
Most recent IF: 3.836; 2015 IF: 3.736 |
|
| |
Call Number |
c:irua:130203 |
Serial |
4127 |
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| Permanent link to this record |
| |
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| |
|
Author |
Pardoen, T.; Colla, M.-S.; Idrissi, H.; Amin-Ahmadi, B.; Wang, B.; Schryvers, D.; Bhaskar, U.K.; Raskin, J.-P. |
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| |
Title |
A versatile lab-on-chip test platform to characterize elementary deformation mechanisms and electromechanical couplings in nanoscopic objects |
Type |
A1 Journal article |
| |
Year |
2016 |
Publication |
Comptes rendus : physique |
Abbreviated Journal |
Cr Phys |
|
| |
Volume |
17 |
Issue |
17 |
Pages |
485-495 |
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| |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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| |
Abstract |
A nanomechanical on-chip test platform has recently been developed to deform under a variety of loading conditions freestanding thin films, ribbons and nanowires involving submicron dimensions. The lab-on-chip involves thousands of elementary test structures from which the elastic modulus, strength, strain hardening, fracture, creep properties can be extracted. The technique is amenable to in situ transmission electron microscopy (TEM) investigations to unravel the fundamental underlying deformation and fracture mechanisms that often lead to size-dependent effects in small-scale samples. The method allows addressing electrical and magnetic couplings as well in order to evaluate the impact of large mechanical stress levels on different solid-state physics phenomena. We had the chance to present this technique in details to Jacques Friedel in 2012 who, unsurprisingly, made a series of critical and very relevant suggestions. In the spirit of his legacy, the paper will address both mechanics of materials related phenomena and couplings with solids state physics issues. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
|
Editor |
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| |
Language |
|
Wos |
000373524300020 |
Publication Date |
2015-12-01 |
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| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
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| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
1631-0705 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
2.048 |
Times cited |
7 |
Open Access |
|
|
| |
Notes |
This research has been performed with the financial support of the “Politique scientifique fédérale” under the framework of the interuniversity attraction poles program, IAP7/21, as well as with the support of the “Communauté française de Belgique” under the program “Actions de recherche concertées” ARC 05/10-330 and ARC Convention No. 11/16-037. The support of the “Fonds belge pour la recherche dans l'industrie et l'agriculture (FRIA)” for M.-S. Colla is also gratefully acknowledged as are the FWO research projects G012012N “Understanding nanocrystalline mechanical behavior from structural investigations” for B. Amin-Ahmadi. |
Approved |
Most recent IF: 2.048 |
|
| |
Call Number |
c:irua:129995 |
Serial |
4014 |
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| Permanent link to this record |
| |
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| |
|
Author |
Bafekry, A.; Faraji, M.; Ziabari, A.A.; Fadlallah, M.M.; Nguyen, C., V; Ghergherehchi, M.; Feghhi, S.A.H. |
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| |
Title |
A van der Waals heterostructure of MoS₂/MoSi₂N₄ : a first-principles study |
Type |
A1 Journal article |
| |
Year |
2021 |
Publication |
New Journal Of Chemistry |
Abbreviated Journal |
New J Chem |
|
| |
Volume |
45 |
Issue |
18 |
Pages |
8291-8296 |
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| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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| |
Abstract |
Motivated by the successful preparation of MoSi2N4 monolayers in the last year [Y.-L. Hong et al., Science, 2020, 369, 670-674], we investigate the structural, electronic and optical properties of the MoS2/MoSi2N4 heterostructure (HTS). The phonon dispersion and the binding energy calculations refer to the stability of the HTS. The heterostructure has an indirect bandgap of 1.26 (1.84) eV using PBE (HSE06) which is smaller than the corresponding value of MoSi2N4 and MoS2 monolayers. We find that the work function of the MoS2/MoSi2N4 HTS is smaller than the corresponding value of its individual monolayers. The heterostructure structure can enhance the absorption of light spectra not only in the ultraviolet region but also in the visible region as compared to MoSi2N4 and MoS2 monolayers. The refractive index behaviour of the HTS can be described as the cumulative effect which is well described in terms of a combination of the individual effects (the refractive index of MoSi2N4 and MoS2 monolayers). |
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| |
Address |
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Corporate Author |
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Thesis |
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| |
Publisher |
|
Place of Publication |
|
Editor |
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| |
Language |
|
Wos |
000642436200001 |
Publication Date |
2021-03-10 |
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| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
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| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
1144-0546 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
3.269 |
Times cited |
|
Open Access |
OpenAccess |
|
| |
Notes |
|
Approved |
Most recent IF: 3.269 |
|
| |
Call Number |
UA @ admin @ c:irua:178300 |
Serial |
6964 |
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| Permanent link to this record |
| |
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| |
|
Author |
Conings, B.; Babayigit, A.; Klug, M. T.; Bai, S.; Gauquelin, N.; Sakai, N.; Wang, J. T.-W.; Verbeeck, J.; Boyen, H.-G. |
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| |
Title |
A Universal Deposition Protocol for Planar Heterojunction Solar Cells with High Efficiency Based on Hybrid Lead Halide Perovskite Families |
Type |
A1 Journal article |
| |
Year |
2016 |
Publication |
Advanced materials |
Abbreviated Journal |
Adv Mater |
|
| |
Volume |
28 |
Issue |
28 |
Pages |
10701-10709 |
|
| |
Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
|
| |
Abstract |
A robust and expedient gas quenching method is developed for the solution deposition of hybrid perovskite thin films. The method offers a reliable standard practice for the fabrication of a non-exhaustive variety of perovskites exhibiting excellent film morphology and commensurate high performance in both regular and inverted structured solar cell architectures. |
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| |
Address |
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Corporate Author |
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Thesis |
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| |
Publisher |
|
Place of Publication |
|
Editor |
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| |
Language |
|
Wos |
000392728200014 |
Publication Date |
2016-10-17 |
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| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
1521-4095 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
19.791 |
Times cited |
95 |
Open Access |
|
|
| |
Notes |
This work was financially supported by BOF (Hasselt University) and the Research Fund Flanders (FWO). B.C. is a postdoctoral research fellow of the FWO. A.B. is financially supported by Imec and FWO. M.T.K. acknowledges funding from the EPSRC project EP/M024881/1 “Organic-inorganic Perovskite Hybrid Tandem Solar Cells”. S.B. is a VINNMER Fellow and Marie Skłodowska-Curie Fellow. J.V. and N.G. acknowledge funding from GOA project “Solarpaint” of the University of Antwerp and FWO project G.0044.13N “Charge ordering”. The Qu-Ant-EM microscope used for this study was partly funded by the Hercules fund from the Flemish Government. N.G. acknowledges funding from the European Research Council under the 7th Framework Program (FP7), ERC Starting Grant 278510 VORTEX. The authors thank Johnny Baccus and Jan Mertens for technical support.; ECASJO_; |
Approved |
Most recent IF: 19.791; 2016 IF: NA |
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Call Number |
EMAT @ emat @ c:irua:138597 |
Serial |
4318 |
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| Permanent link to this record |
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Author |
Obeid, M.M.; Bafekry, A.; Rehman, S.U.; Nguyen, C., V. |
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Title |
A type-II GaSe/HfS₂ van der Waals heterostructure as promising photocatalyst with high carrier mobility |
Type |
A1 Journal article |
| |
Year |
2020 |
Publication |
Applied Surface Science |
Abbreviated Journal |
Appl Surf Sci |
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| |
Volume |
534 |
Issue |
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Pages |
147607 |
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| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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| |
Abstract |
In this paper, the electronic, optical, and photocatalytic properties of GaSe/HfS2 heterostructure are studied via first-principles calculations. The stability of the vertically stacked heterobilayers is validated by the binding energy, phonon spectrum, and ab initio molecular dynamics simulation. The results reveal that the most stable GaSe/HfS2 heterobilayer retains a type-II alignment with an indirect bandgap 1.40 eV. As well, the results also show strong optical absorption intensity in the studied heterostructure (1.8 x 10(5) cm(-1)). The calculated hole mobility is 1376 cm(2) V-1 s(-1), while electron mobility reaches 911 cm(2) V-1 s(-1) along the armchair and zigzag directions. By applying an external electric field, the bandgap and band offset of the designed heterostructure can be effectively modified. Remarkably, a stronger external electric field can create nearly free electron states in the vicinity of the bottom of the conduction band, which induces indirect-to-direct bandgap transition as well as a semiconductor-to-metal transition. In contrast, the electronic properties of GaSe/HfS2 heterostructure are predicted to be insensitive to biaxial strain. The current work reveals that GaSe/HfS2 heterostructure is a promising candidate as a novel photocatalytic material for hydrogen generation in the visible range. |
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Place of Publication |
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Editor |
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Wos |
000582367700045 |
Publication Date |
2020-08-20 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0169-4332 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
6.7 |
Times cited |
4 |
Open Access |
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Notes |
; ; |
Approved |
Most recent IF: 6.7; 2020 IF: 3.387 |
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Call Number |
UA @ admin @ c:irua:174301 |
Serial |
6682 |
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| Permanent link to this record |
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Author |
Ferreira, W.P.; Farias, G.A.; Peeters, F.M. |
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Title |
A two-component mixture of charged particles confined in a channel: melting |
Type |
A1 Journal article |
| |
Year |
2010 |
Publication |
Journal of physics : condensed matter |
Abbreviated Journal |
J Phys-Condens Mat |
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| |
Volume |
22 |
Issue |
28 |
Pages |
11 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
The melting of a binary system of charged particles confined in a quasi-one-dimensional parabolic channel is studied through Monte Carlo simulations. At zero temperature the particles are ordered in parallel chains. The melting is anisotropic and different melting temperatures are obtained according to the spatial direction, and the different kinds of particles present in the system. Melting is very different for the single-, two- and four-chain configurations. A temperature induced structural phase transition is found between two different four-chain ordered states which is absent in the mono-disperse system. In the mixed regime, where the two kinds of particles are only slightly different, melting is almost isotropic and a thermally induced homogeneous distribution of the distinct kinds of charges is observed. |
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Place of Publication |
London |
Editor |
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Language |
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Wos |
000279257300023 |
Publication Date |
2010-06-16 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0953-8984;1361-648X; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.649 |
Times cited |
10 |
Open Access |
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Notes |
; This work was supported by CNPq, the Flemish Science Foundation (FWO-V1) and the bilateral program between Flanders and Brazil. ; |
Approved |
Most recent IF: 2.649; 2010 IF: 2.332 |
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Call Number |
UA @ lucian @ c:irua:83862 |
Serial |
3771 |
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| Permanent link to this record |
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Author |
Smolders, S.; Willhammar, T.; Krajnc, A.; Şentosun, K.; Wharmby, M.T.; Lomachenko, K.A.; Bals, S.; Mali, G.; Roeffaers, M.B.J.; De Vos, D.E.; Bueken, B. |
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Title |
A titanium(IV)-based metal-organic framework featuring defect-rich Ti-O sheets as an oxidative desulfurization catalyst |
Type |
A1 Journal article |
| |
Year |
2019 |
Publication |
Angewandte Chemie: international edition in English |
Abbreviated Journal |
Angew Chem Int Edit |
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Volume |
58 |
Issue |
58 |
Pages |
9160-9165 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
While titanium-based metal-organic frameworks (MOFs) have been widely studied for their (photo) catalytic potential, only a few Ti-IV MOFs have been reported owing to the high reactivity of the employed titanium precursors. The synthesis of COK-47 is now presented, the first Ti carboxylate MOF based on sheets of (TiO6)-O-IV octahedra, which can be synthesized with a range of different linkers. COK-47 can be synthesized as an inherently defective nanoparticulate material, rendering it a highly efficient catalyst for the oxidation of thiophenes. Its structure was determined by continuous rotation electron diffraction and studied in depth by X-ray total scattering, EXAFS, and solid-state NMR. Furthermore, its photoactivity was investigated by electron paramagnetic resonance and demonstrated by catalytic photodegradation of rhodamine 6G. |
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Corporate Author |
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Place of Publication |
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Wos |
000476691200034 |
Publication Date |
2019-05-06 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1433-7851; 0570-0833 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
11.994 |
Times cited |
97 |
Open Access |
Not_Open_Access |
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Notes |
; S.S., B.B., and D.E.D.V. gratefully acknowledge the FWO for funding (Aspirant grant, postdoctoral grant, project funding). T.W. acknowledges a grant from the Swedish research council (VR, 2014-06948). He acknowledges financial support from the Knut and Alice Wallenberg Foundation through the project grant 3DEM-NATUR (no. 2012.0112) as well as for purchasing the TEMs. A.K. and G.M. acknowledge the financial support from the Slovenian Research Agency (research core funding No. P1-0021 and project No. N1-0079). We thank beamline I15-1 (XPDF), Diamond Light Source, for collection of X-ray total scattering data as part of the in-house research program (M.T.W.). A. Venier and O. Mathon are kindly acknowledged for the help during the XAS experiment at BM23 beamline of ESRF. We thank C. Lamberti and L. Braglia for providing the reference EXAFS spectrum of anatase. ; |
Approved |
Most recent IF: 11.994 |
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Call Number |
UA @ admin @ c:irua:161932 |
Serial |
5382 |
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| Permanent link to this record |
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Author |
Mlinar, V.; Peeters, F.M. |
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Title |
A three-dimensional model for artificial atoms and molecules: influence of substrate orientation and magnetic field dependence |
Type |
A1 Journal article |
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Year |
2007 |
Publication |
Journal of materials chemistry |
Abbreviated Journal |
J Mater Chem |
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Volume |
17 |
Issue |
35 |
Pages |
3687-3695 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
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Thesis |
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Place of Publication |
Cambridge |
Editor |
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Wos |
000249080100013 |
Publication Date |
2007-07-16 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0959-9428;1364-5501; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
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Times cited |
7 |
Open Access |
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Notes |
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Approved |
Most recent IF: NA |
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Call Number |
UA @ lucian @ c:irua:66124 |
Serial |
3653 |
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Author |
Tschulkow, M. |
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Title |
A techno-environmental economic assessment of a lignin-first biorefinery : a dynamic and prospective framework for emerging technologies |
Type |
Doctoral thesis |
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Year |
2022 |
Publication |
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Abbreviated Journal |
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Volume |
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Issue |
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Pages |
175 p. |
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Keywords |
Doctoral thesis; Engineering sciences. Technology; Engineering Management (ENM) |
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Abstract |
Novel emerging biorefinery technologies have gained interest and have the potential to tackle several sustainability challenges in our society. A lignin-first biorefinery process – reductive catalytic fractionation (RCF) – is currently under development with the aim to process wood into high-value end-products that replace highly polluting fossil oil-based products. However, such emerging technologies are not matured yet, holding a certain degree of technological, economic, and environmental uncertainty. Hence, an appropriate assessment method is required to assess techno-economic feasibility and environmental impacts of emerging uncertain technologies (e.g lignin-first RCF process). This dissertation aims to develop an integrated techno-environmental economic assessment framework to assess emerging technologies dynamically and prospectively from economic and environmental points of view. First, a techno-economic assessment (TEA) is performed to assess the economic feasibility and the most influential economic and technological parameters of the lignin-first RCF biorefinery taking the whole wood value chain into account. By making the relations across the wood value chain, the scale of the biorefinery, wood species, and output prices highly determine the economic feasibility. The economic feasibility can be reached by a sufficient capacity level which depends on wood species-specific conditions. Also, waste wood proves to be the most profitable feedstock in comparison to virgin wood. Second, an analytical real options analysis (ROA) is performed taking two correlated market uncertainties and the value of flexibility into account to identify the optimal investment decision in an RCF biorefinery. Two different investment options, separated and united investments in harvesting equipment and RCF biorefinery, are analyzed. In both scenarios, market uncertainty postpones the investment. When both investment decisions are united, the probability of investment increases in comparison to separated investments. The study reveals that RCF has the potential to stimulate investments within the wood value chain. Third, a consequential life cycle assessment (LCA) is performed to assess the carbon emissions and the environmental consequences of the lignin-first RCF process and its products. The study reveals that at the current stage RCF products have higher carbon emissions than their alternative counterparts. Several options to improve the environmental performance are discussed such as different RCF technology configurations, targeting different RCF products with the ability to replace higher polluting alternative counterparts on the markets. Other discussion points such as transportation type and the distance, (in-)direct land-use change, the use stage and disposal stages implications, and a more comprehensive environmental view of the RCF products, show the potential to improve the environmental performance of the RCF technology. Overall, the study shows that the RCF process can be environmentally desirable if the appropriate RCF configuration and products are chosen. Finally, the above-mentioned methods – techno-economic assessment, analytical real options analysis, and consequential life cycle assessment – are uniquely integrated within the newly developed integrated assessment framework. The framework has the aim to complement the shortcomings and combine the advantages of all three methods. The framework assesses emerging technologies to give predictive insights about the time-specific economic and environmental performance under the newly developed three threshold conditions: technological readiness, economic feasibility, and environmental desirability. The developed integrated assessment framework assesses dynamically and prospectively the RCF biorefinery implementation under Belgian conditions. It reveals that the economic feasibility increases and carbon emissions decrease over time. The RCF biorefinery fulfills all three threshold conditions – technological readiness, economic feasibility, and environmental desirability – consecutively. The newly developed integrated assessment framework offers decision support to several stakeholders of emerging technologies starting from low technology readiness level (TRL). Practitioners such as the technology developers, researchers, and policymakers can use the framework to evaluate emerging technologies that deal with high levels of technological, economic, and environmental uncertainties. The framework assesses emerging technologies on a detailed level to give decision-makers in-depth insights into the intertwined nature of the technological, economic, and environmental dimensions. It offers insights into the expected time-specific economic and environmental performances, potential, and challenges of the emerging technology to further improve the technology and direct R&Ds along the right path. |
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Edition |
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ISSN |
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ISBN |
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Additional Links |
UA library record |
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Impact Factor |
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Times cited |
|
Open Access |
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Notes |
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Approved |
Most recent IF: NA |
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Call Number |
UA @ admin @ c:irua:188968 |
Serial |
7369 |
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| Permanent link to this record |
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Author |
Van Dael, M.; Van Passel, S.; Pelkmans, L.; Guisson, R.; Reumermann, P.; Luzardo, N.M.; Witters, N.; Broeze, J. |
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Title |
A techno-economic evaluation of a biomass energy conversion park |
Type |
A1 Journal article |
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Year |
2013 |
Publication |
Applied Energy |
Abbreviated Journal |
Appl Energ |
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Volume |
104 |
Issue |
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Pages |
611-622 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Engineering Management (ENM) |
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Abstract |
Biomass as a renewable energy source has many advantages and is therefore recognized as one of the main renewable energy sources to be deployed in order to attain the target of 20% renewable energy use of final energy consumption by 2020 in Europe. In this paper the concept of a biomass Energy Conversion Park (ECP) is introduced. A biomass ECP can be defined as a synergetic, multi-dimensional biomass conversion site with a highly integrated set of conversion technologies in which a multitude of regionally available biomass (residue) sources are converted into energy and materials. A techno-economic assessment is performed on a case study in the Netherlands to illustrate the concept and to comparatively assess the highly integrated system with two mono-dimensional models. The three evaluated models consist of (1) digestion of the organic fraction of municipal solid waste, (2) co-digestion of manure and co-substrates, and (3) integration. From a socio-economic point of view it can be concluded that it is economically and energetically more interesting to invest in the integrated model than in two separate models. The integration is economically feasible and environmental benefits can be realized. For example, the integrated model allows the implementation of a co-digester. Unmanaged manure would otherwise represent a constant pollution risk. However, from an investor's standpoint one should firstly invest in the municipal solid waste digester since the net present value (NPV) of this mono-dimensional model is higher than that of the multi-dimensional model. A sensitivity analysis is performed to identify the most influencing parameters. Our results are of interest for companies involved in the conversion of biomass. The conclusions are useful for policy makers when deciding on policy instruments concerning manure processing or biogas production. (C) 2012 Elsevier Ltd. All rights reserved. |
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Wos |
000316152700062 |
Publication Date |
2012-12-25 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0306-2619 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
7.182 |
Times cited |
45 |
Open Access |
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Notes |
; We would like to thank the editor and the anonymous referees for their helpful suggestions and insightful comments that have significantly improved the paper. Furthermore, the authors gratefully acknowledge the financial support from INTERREG and the province of Limburg (Belgium). Also, we would like to thank all remaining partners of the ECP project (Eloi Schreurs, Dries Maes, Kristian Coppoolse, Han ten Berge, Bert Annevelink, Nathalie Devriendt, Erwin Cornelissen, Hannes Pieper, Pieter Vollaard, Jan Venselaar, and Hessel Abbink Spaink) for their support and contributions. Finally, we would like to express our gratitude towards the organization of the eighth International Conference on Renewable Resources and Biorefineries in Toulouse (France) for giving us the opportunity to present and thereby fine-tune our work. ; |
Approved |
Most recent IF: 7.182; 2013 IF: 5.261 |
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Call Number |
UA @ admin @ c:irua:127552 |
Serial |
6145 |
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Author |
Thomassen, G.; Egiguren Vila, U.; Van Dael, M.; Lemmens, B.; Van Passel, S. |
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Title |
A techno-economic assessment of an algal-based biorefinery |
Type |
A1 Journal article |
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Year |
2016 |
Publication |
Clean Technologies And Environmental Policy |
Abbreviated Journal |
Clean Technol Envir |
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Volume |
18 |
Issue |
6 |
Pages |
1849-1862 |
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Keywords |
A1 Journal article; Economics; Engineering sciences. Technology; Engineering Management (ENM) |
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Abstract |
Economic and technological assessments have identified difficulties with the commercialization of bulk products from microalgae, like biofuels. To overcome these problems, a multi-product algal-based biorefinery has been proposed. This paper performs a techno-economic assessment of such a biorefinery. Four production pathways, ranging from a base case with commercial technologies to an improved case with innovative technologies, are analyzed. All region-specific parameters were adapted to Belgian conditions. Three scenarios result in techno-economically viable production plants. The most profitable scenario is the scenario which uses a specialized membrane for medium recycling and an open pond algae cultivation. Although the inclusion of a photobioreactor decreases the culture medium costs, the higher investment costs result in lower economic profits. The carotenoid content and price are identified as critical parameters. Furthermore, the economies of scale assumption for the photobioreactor is critical for the feasibility of this cultivation technology. The techno-economic assessment is an important methodology to guide and evaluate further improvements in research and shorten the time-to-market for innovative technologies in this field. |
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Wos |
000384470700017 |
Publication Date |
2016-03-26 |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1618-954x |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles; WoS full record; WoS citing articles |
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Impact Factor |
3.331 |
Times cited |
24 |
Open Access |
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Notes |
; We would like to thank Herman Beckers, Metin Bulut, Frans Snijkers, Joris van der Have, Jan Vanderheyden, Leen Bastiaens, and Lies Eykens for the provision of technological and economic data and the useful discussions on the assumptions in the model. We would also like to thank Eva Cordery for proofreading the article and the anonymous reviewers for their valuable feedback and suggestions. Furthermore, we gratefully acknowledge the financial support of the Fundacion Novia Salcedo. ; |
Approved |
Most recent IF: 3.331 |
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Call Number |
UA @ admin @ c:irua:139027 |
Serial |
6262 |
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Author |
Dabral, A.; Lu, A.K.A.; Chiappe, D.; Houssa, M.; Pourtois, G. |
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Title |
A systematic study of various 2D materials in the light of defect formation and oxidation |
Type |
A1 Journal article |
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Year |
2019 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal |
Phys Chem Chem Phys |
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Volume |
21 |
Issue |
3 |
Pages |
1089-1099 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
The thermodynamic aspects of various 2D materials are explored using Density Functional Theory (DFT). Various metal chalcogenides (MX2, M = metal, chalcogen X = S, Se, Te) are investigated with respect to their interaction and stability under different ambient conditions met in the integration process of a transistor device. Their interaction with high- dielectrics is also addressed, in order to assess their possible integration in Complementary Metal Oxide Semiconductor (CMOS) field effect transistors. 2D materials show promise for high performance nanoelectronic devices, but the presence of defects (vacancies, grain boundaries,...) can significantly impact their electronic properties. To assess the impact of defects, their enthalpies of formation and their signature levels in the density of states have been studied. We find, consistently with literature reports, that chalcogen vacancies are the most likely source of defects. It is shown that while pristine 2D materials are in general stable whenever set in contact with different ambient atmospheres, the presence of defective sites affects the electronic properties of the 2D materials to varying degrees. We observe that all the 2D materials studied in the present work show strong reactivity towards radical oxygen plasma treatments while reactivity towards other common gas phase chemical such as O-2 and H2O and groups present at the high- surface varies significantly between species. While energy band-gaps, effective masses and contact resistivities are key criteria in selection of 2D materials for scaled CMOS and tunneling based devices, the phase and ambient stabilities might also play a very important role in the development of reliable nanoelectronic applications. |
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Wos |
000456147000009 |
Publication Date |
2018-12-19 |
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Abbreviated Series Title |
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Edition |
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ISSN |
1463-9076; 1463-9084 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
4.123 |
Times cited |
1 |
Open Access |
Not_Open_Access |
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Notes |
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Approved |
Most recent IF: 4.123 |
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Call Number |
UA @ admin @ c:irua:156715 |
Serial |
5267 |
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| Permanent link to this record |
