| Records |
| Author |
Li, C.-F.; Chen, L.-D.; Wu, L.; Liu, Y.; Hu, Z.-Y.; Cui, W.-J.; Dong, W.-D.; Liu, X.; Yu, W.-B.; Li, Y.; Van Tendeloo, G.; Su, B.-L. |
| Title |
Directly revealing the structure-property correlation in Na+-doped cathode materials |
Type |
A1 Journal article |
| Year |
2023 |
Publication |
Applied surface science |
Abbreviated Journal |
|
| Volume |
612 |
Issue |
|
Pages |
155810-10 |
| Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
| Abstract |
The introduction of Na+ is considered as an effective way to improve the performance of Ni-rich cathode materials. However, the direct structure-property correlation for Na+ doped NCM-based cathode materials remain unclear, due to the difficulty of local and accurate structural characterization for light elements such as Li and Na. Moreover, there is the complexity of the modeling for the whole Li ion battery (LIB) system. To tackle the above-mentioned issues, we prepared Na+-doped LiNi0.6Co0.2Mn0.2O2 (Na-NCM622) material. The crystal structure change and the lattice distortion with picometers precision of the Na+-doped material is revealed by Cs-corrected scanning transmission electron microscopy (STEM). Density functional theory (DFT) and the recently proposed electrochemical model, i.e., modified Planck-Nernst-Poisson coupled Frumkin-Butler-Volmer (MPNP-FBV), has been applied to reveal correlations between the activation energy and the charge transfer resistance at multiscale. It is shown that Na+ doping can reduce the activation energy barrier from. G = 1.10 eV to 1.05 eV, resulting in a reduction of the interfacial resistance from 297 O to 134 Omega. Consequently, the Na-NCM622 cathode delivers a superior capacity retention of 90.8 % (159 mAh.g(-1)) after 100 cycles compared to the pristine NCM622 (67.5 %, 108 mAh.g(-1)). Our results demonstrate that the kinetics of Li+ diffusion and the electrochemical reaction can be enhanced by Na+ doping the cathode material. |
| Address |
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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 |
000892940300001 |
Publication Date |
2022-11-23 |
| Series Editor |
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Series Title |
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Abbreviated Series Title |
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| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0169-4332 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
6.7 |
Times cited |
|
Open Access |
OpenAccess |
| Notes |
|
Approved |
Most recent IF: 6.7; 2023 IF: 3.387 |
| Call Number |
UA @ admin @ c:irua:192758 |
Serial |
7296 |
| Permanent link to this record |
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| |
| Author |
Muys, M.; González Cámara, S.J.; Derese, S.; Spiller, M.; Verliefde, A.; Vlaeminck, S.E. |
| Title |
Dissolution rate and growth performance reveal struvite as a sustainable nutrient source to produce a diverse set of microbial protein |
Type |
A1 Journal article |
| Year |
2023 |
Publication |
The science of the total environment |
Abbreviated Journal |
|
| Volume |
866 |
Issue |
|
Pages |
161172-161179 |
| Keywords |
A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL) |
| Abstract |
To provide for the globally increasing demand for proteinaceous food, microbial protein (MP) has the potential to become an alternative food or feed source. Phosphorus (P), on the other hand, is a critical raw material whose global reserves are declining. Growing MP on recovered phosphorus, for instance, struvite obtained from wastewater treatment, is a promising MP production route that could supply protein-rich products while handling P scarcity. The aim of this study was to explore struvite dissolution kinetics in different MP media and characterize MP production with struvite as sole P-source. Different operational parameters, including pH, temperature, contact surface area, and ion concentrations were tested, and struvite dissolution rates were observed between 0.32 and 4.7 g P/L/d and a solubility between 0.23 and 2.22 g P-based struvite/L. Growth rates and protein production of the microalgae Chlorella vulgaris and Limnospira sp. (previously known as Arthrospira sp.), and the purple non‑sulfur bacterium Rhodopseudomonas palustris on struvite were equal to or higher than growth on conventional potassium phosphate. For aerobic heterotrophic bacteria, two slow-growing communities showed decreased growth on struvite, while the growth was increased for a third fast-growing one. Furthermore, MP protein content on struvite was always comparable to the one obtained when grown on standard media. Together with the low content in metals and micropollutants, these results demonstrate that struvite can be directly applied as an effective nutrient source to produce fast-growing MP, without any previous dissolution step. Combining a high purity recovered product with an efficient way of producing protein results in a strong environmental win-win. |
| Address |
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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 |
000922040000001 |
Publication Date |
2022-12-24 |
| Series Editor |
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Series Title |
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Abbreviated Series Title |
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| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0048-9697; 1879-1026 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
9.8 |
Times cited |
|
Open Access |
OpenAccess |
| Notes |
|
Approved |
Most recent IF: 9.8; 2023 IF: 4.9 |
| Call Number |
UA @ admin @ c:irua:192943 |
Serial |
7297 |
| Permanent link to this record |
| |
|
| |
| Author |
Gobato, Y.G.; de Brito, C.S.; Chaves, A.; Prosnikov, M.A.; Wozniak, T.; Guo, S.; Barcelos, I.D.; Milošević, M.V.; Withers, F.; Christianen, P.C.M. |
| Title |
Distinctive g-factor of Moire-confined excitons in van der Waals heterostructures |
Type |
A1 Journal article |
| Year |
2022 |
Publication |
Nano letters |
Abbreviated Journal |
Nano Lett |
| Volume |
22 |
Issue |
21 |
Pages |
8641-8641 |
| Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
| Abstract |
We investigated the valley Zeeman splitting of excitonic peaks in the microphotoluminescence (mu PL) spectra of high-quality hBN/WS2/MoSe2/hBN heterostructures under perpendicular magnetic fields up to 20 T. We identify two neutral exciton peaks in the mu PL spectra; the lower-energy peak exhibits a reduced g-factor relative to that of the higher energy peak and much lower than the recently reported values for interlayer excitons in other van der Waals (vdW) heterostructures. We provide evidence that such a discernible g-factor stems from the spatial confinement of the exciton in the potential landscape created by the moire pattern due to lattice mismatch or interlayer twist in heterobilayers. This renders magneto-mu PL an important tool to reach a deeper understanding of the effect of moire patterns on excitonic confinement in vdW heterostructures. |
| Address |
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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 |
000877287800001 |
Publication Date |
2022-10-24 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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| 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 |
3 |
Open Access |
OpenAccess |
| Notes |
|
Approved |
Most recent IF: 10.8 |
| Call Number |
UA @ admin @ c:irua:192166 |
Serial |
7298 |
| Permanent link to this record |
| |
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| |
| Author |
Bignoli, F.; Rashid, S.; Rossi, E.; Jaddi, S.; Djemia, P.; Terraneo, G.; Li Bassi, A.; Idrissi, H.; Pardoen, T.; Sebastiani, M.; Ghidelli, M. |
| Title |
Effect of annealing on mechanical properties and thermal stability of ZrCu/O nanocomposite amorphous films synthetized by pulsed laser deposition |
Type |
A1 Journal article |
| Year |
2022 |
Publication |
Materials & design |
Abbreviated Journal |
Mater Design |
| Volume |
221 |
Issue |
|
Pages |
110972-10 |
| Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
| Abstract |
Binary ZrCu nanocomposite amorphous films are synthetized by pulsed laser deposition (PLD) under vac-uum (2 x 10-3 Pa) and 10 Pa He pressure, leading to fully amorphous compact and nanogranular mor-phologies, respectively. Then, post-thermal annealing treatments are carried out to explore thermal stability and crystallization phenomena together with the evolution of mechanical properties. Compact films exhibit larger thermal stability with partial crystallization phenomena starting at 420 degrees C, still to be completed at 550 degrees C, while nanogranular films exhibit early-stage crystallization at 300 degrees C and com-pleted at 485 degrees C. The microstructural differences are related to a distinct evolution of mechanical |
| Address |
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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 |
000886072100004 |
Publication Date |
2022-07-21 |
| Series Editor |
|
Series Title |
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Abbreviated Series Title |
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| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0264-1275; 1873-4197 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
8.4 |
Times cited |
|
Open Access |
OpenAccess |
| Notes |
|
Approved |
Most recent IF: 8.4 |
| Call Number |
UA @ admin @ c:irua:192194 |
Serial |
7299 |
| Permanent link to this record |
| |
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| |
| Author |
Yedukondalu, N.; Pandey, T.; Roshan, S.C.R. |
| Title |
Effect of hydrostatic pressure on lone pair activity and phonon transport in Bi₂O₂S |
Type |
A1 Journal article |
| Year |
2023 |
Publication |
ACS applied energy materials |
Abbreviated Journal |
|
| Volume |
6 |
Issue |
4 |
Pages |
2401-2411 |
| Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
| Abstract |
Dibismuth dioxychalcogenides, Bi2O2Ch (Ch = S, Se, Te), are a promising class of materials for next-generation electronics and thermoelectrics due to their ultrahigh carrier mobility and excellent air stability. An interesting member of this family is Bi2O2S, which has a stereochemically active 6s2 lone pair of Bi3+ cations, heterogeneous bonding, and a high mass contrast between its constituent elements. In the present study, we have used first-principles calculations in combination with Boltzmann transport theory to systematically investigate the effect of hydrostatic pressure on lattice dynamics and phonon transport properties of Bi2O2S. We found that the ambient Pnmn phase has a low average lattice thermal conductivity (kappa l) of 1.71 W/(m K) at 300 K. We also predicted that Bi2O2S undergoes a structural phase transition from a low-symmetry (Pnmn) to a high-symmetry (I4/mmm) structure at around 4 GPa due to centering of Bi3+ cations with pressure. Upon compression, the lone pair activity of Bi3+ cations is suppressed, which increases kappa l by almost 3 times to 4.92 W/ (m K) at 5 GPa for the I4/mmm phase. The computed phonon lifetimes and Gru''neisen parameters show that anharmonicity decreases with increasing pressure due to further suppression of the lone pair activity and strengthening of intra-and intermolecular interactions, leading to an average room-temperature kappa l of 12.82 W/(m K) at 20 GPa. Overall, this study provides a comprehensive understanding of the effect of hydrostatic pressure on the stereochemical activity of the lone pair of Bi3+ cations and its implications on the phonon transport properties of Bi2O2S. |
| Address |
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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 |
000929103700001 |
Publication Date |
2023-02-08 |
| Series Editor |
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Series Title |
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Abbreviated Series Title |
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| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
2574-0962 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
6.4 |
Times cited |
|
Open Access |
Not_Open_Access |
| Notes |
|
Approved |
Most recent IF: 6.4; 2023 IF: NA |
| Call Number |
UA @ admin @ c:irua:195245 |
Serial |
7300 |
| Permanent link to this record |
| |
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| |
| Author |
Wang, L.; Ratkowsky, D.A.; Gielis, J.; Ricci, P.E.; Shi, P. |
| Title |
Effects of the numerical values of the parameters in the Gielis equation on its geometries |
Type |
A1 Journal article |
| Year |
2022 |
Publication |
Symmetry |
Abbreviated Journal |
Symmetry-Basel |
| Volume |
14 |
Issue |
12 |
Pages |
2475-12 |
| Keywords |
A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL) |
| Abstract |
The Lamé curve is an extension of an ellipse, the latter being a special case. Dr. Johan Gielis further extended the Lamé curve in the polar coordinate system by introducing additional parameters (n1, n2, n3; m): rφ=1Acosm4φn2+1Bsinm4φn3−1/n1, which can be applied to model natural geometries. Here, r is the polar radius corresponding to the polar angle φ; A, B, n1, n2 and n3 are parameters to be estimated; m is the positive real number that determines the number of angles of the Gielis curve. Most prior studies on the Gielis equation focused mainly on its applications. However, the Gielis equation can also generate a large number of shapes that are rotationally symmetric and axisymmetric when A = B and n2 = n3, interrelated with the parameter m, with the parameters n1 and n2 determining the shapes of the curves. In this paper, we prove the relationship between m and the rotational symmetry and axial symmetry of the Gielis curve from a theoretical point of view with the condition A = B, n2 = n3. We also set n1 and n2 to take negative real numbers rather than only taking positive real numbers, then classify the curves based on extremal properties of r(φ) at φ = 0, π/m when n1 and n2 are in different intervals, and analyze how n1, n2 precisely affect the shapes of Gielis curves. |
| Address |
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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 |
000904525700001 |
Publication Date |
2022-11-23 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
2073-8994 |
ISBN |
|
Additional Links |
UA library record; WoS full record |
| Impact Factor |
2.7 |
Times cited |
|
Open Access |
OpenAccess |
| Notes |
|
Approved |
Most recent IF: 2.7 |
| Call Number |
UA @ admin @ c:irua:191860 |
Serial |
7301 |
| Permanent link to this record |
| |
|
| |
| Author |
Mirzakhani, M.; Myoung, N.; Peeters, F.M.; Park, H.C. |
| Title |
Electronic Mach-Zehnder interference in a bipolar hybrid monolayer-bilayer graphene junction |
Type |
A1 Journal article |
| Year |
2023 |
Publication |
Carbon |
Abbreviated Journal |
|
| Volume |
201 |
Issue |
|
Pages |
734-744 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
Graphene matter in a strong magnetic field, realizing one-dimensional quantum Hall channels, provides a unique platform for studying electron interference. Here, using the Landauer-Buttiker formalism along with the tightbinding model, we investigate the quantum Hall (QH) effects in unipolar and bipolar monolayer-bilayer graphene (MLG-BLG) junctions. We find that a Hall bar made of an armchair MLG-BLG junction in the bipolar regime results in valley-polarized edgechannel interferences and can operate a fully tunable Mach-Zehnder (MZ) interferometer device. Investigation of the bar-width and magnetic-field dependence of the conductance oscillations shows that the MZ interference in such structures can be drastically affected by the type of (zigzag) edge termination of the second layer in the BLG region [composed of vertical dimer or non-dimer atoms]. Our findings reveal that both interfaces exhibit a double set of Aharonov-Bohm interferences, with the one between two oppositely valley-polarized edge channels dominating and causing a large amplitude conductance oscillation ranging from 0 to 2e2/h. We explain and analyze our findings by analytically solving the Dirac-Weyl equation for a gated semi-infinite MLG-BLG junction. |
| Address |
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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 |
000868911500004 |
Publication Date |
2022-09-28 |
| Series Editor |
|
Series Title |
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Abbreviated Series Title |
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| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0008-6223 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
10.9 |
Times cited |
|
Open Access |
Not_Open_Access |
| Notes |
|
Approved |
Most recent IF: 10.9; 2023 IF: 6.337 |
| Call Number |
UA @ admin @ c:irua:191516 |
Serial |
7302 |
| Permanent link to this record |
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| |
| Author |
Hajizadeh, A.; Shahalizade, T.; Riahifar, R.; Yaghmaee, M.S.; Raissi, B.; Gholam, S.; Aghaei, A.; Rahimisheikh, S.; Ghazvini, A.S. |
| Title |
Electrophoretic deposition as a fabrication method for Li-ion battery electrodes and separators : a review |
Type |
A1 Journal article |
| Year |
2022 |
Publication |
Journal of power sources |
Abbreviated Journal |
J Power Sources |
| Volume |
535 |
Issue |
|
Pages |
231448-26 |
| Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
| Abstract |
Electrophoretic Deposition (EPD) is one of the alternative methods to fabricate and enhance the performance of Li-ion batteries. It enables the fabrication of electrodes with outstanding qualities and different electrochemical properties by the great domination over various parameters. EPD facilitates the processing of electrodes by binder-free grafting of nanomaterials, such as graphene derivatives, carbon nanotube, and nanoparticles, into the battery electrodes. It also enables the assembly of the free-standing electrodes with 3D structure and provides possibilities, such as the fabrication of the electrodes with an oriented microstructure, even on 3D substrates to improve the energy or power density. In this review, after an introduction to EPD, the effect of EPD parameters on the properties of the prepared electrodes is reviewed. Then, EPD is compared with tape cast, and its advantages over the conventional method are evaluated. Also, employing the EPD method as an intermediate process is discussed. Finally, the application of EPD in the fabrication of separators is assessed, and the prospects for the future are described. |
| Address |
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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 |
000913348500001 |
Publication Date |
2022-04-21 |
| Series Editor |
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Series Title |
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Abbreviated Series Title |
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| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0378-7753 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
9.2 |
Times cited |
|
Open Access |
Not_Open_Access |
| Notes |
|
Approved |
Most recent IF: 9.2 |
| Call Number |
UA @ admin @ c:irua:194403 |
Serial |
7303 |
| Permanent link to this record |
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| |
| Author |
Lazarevic, N.; Baum, A.; Milosavljevic, A.; Peis, L.; Stumberger, R.; Bekaert, J.; Solajic, A.; Pesic, J.; Wang, A.; Scepanovic, M.; Abeykoon, A.M.M.; Milošević, M.V.; Petrovic, C.; Popovic, Z.V.; Hackl, R. |
| Title |
Evolution of lattice, spin, and charge properties across the phase diagram of Fe1-xSx |
Type |
A1 Journal article |
| Year |
2022 |
Publication |
Physical review B |
Abbreviated Journal |
Phys Rev B |
| Volume |
106 |
Issue |
9 |
Pages |
094510-94519 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
A Raman scattering study covering the entire substitution range of the FeSe1-xSx solid solution is presented. Data were taken as a function of sulfur concentration x for 0 <= x <= 1, of temperature and of scattering symmetry. All types of excitations including phonons, spins, and charges are analyzed in detail. It is observed that the energy and width of the iron-related B-1g phonon mode vary continuously across the entire range of sulfur substitution. The A(1g) chalcogenide mode disappears above x = 0.23 and reappears at a much higher energy for x = 0.69. In a similar way the spectral features appearing at finite doping in A(1g) symmetry vary discontinuously. The magnetic excitation centered at approximately 500 cm(-1) disappears above x = 0.23 where the A(1g) lattice excitations exhibit a discontinuous change in energy. The low-energy mode associated with fluctuations displays maximal intensity at the nematostructural transition and thus tracks the phase boundary. |
| Address |
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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 |
000917933500004 |
Publication Date |
2022-09-19 |
| 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 |
| Impact Factor |
3.7 |
Times cited |
|
Open Access |
OpenAccess |
| Notes |
|
Approved |
Most recent IF: 3.7 |
| Call Number |
UA @ admin @ c:irua:194397 |
Serial |
7304 |
| Permanent link to this record |
| |
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| |
| Author |
Yao, Y.; Ugras, T.J.; Meyer, T.; Dykes, M.; Wang, D.; Arbe, A.; Bals, S.; Kahr, B.; Robinson, R.D. |
| Title |
Extracting pure circular dichroism from hierarchically structured CdS magic cluster films |
Type |
A1 Journal article |
| Year |
2022 |
Publication |
ACS nano |
Abbreviated Journal |
Acs Nano |
| Volume |
16 |
Issue |
12 |
Pages |
20457-20469 |
| Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
| Abstract |
Chiroptically active, hierarchically structured materials are difficult to accurately characterize due to linear anisotropic contributions (i.e., linear dichroism (LD) and linear birefringence (LB)) and parasitic ellipticities that produce artifactual circular dichroism (CD) signals, in addition to chiral analyte contributions ranging from molecular-scale clusters to micron-sized assemblies. Recently, we have shown that CdS magic-sized clusters (MSC) can self-assemble into ordered films that have a hierarchical structure spanning seven orders of length-scale. These films have a strong CD response, but the chiral origins are obfuscated by the hierarchical architecture and LDLB contributions. Here, we derive and demonstrate a method for extracting the “pure” CD signal (CD generated by structural dissymmetry) from hierarchical MSC films and identified the chiral origin. The theory behind the method is derived using Mueller matrix and Stokes vector conventions and verified experimentally before being applied to hierarchical MSC and nanoparticle films with varying macroscopic orderings. Each film's extracted “true CD” shares a bisignate profile aligned with the exciton peak, indicating the assemblies adopt a chiral arrangement and form an exciton coupled system. Interestingly, the linearly aligned MSC film possesses one of the highest g-factors (0.05) among semiconducting nanostructures reported. Additionally, we find that films with similar electronic transition dipole alignment can possess greatly different g-factors, indicating chirality change rather than anisotropy is the cause of the difference in the CD signal. The difference in g-factor is controllable via film evaporation geometry. This study provides a simple means to measure “true” CD and presents an example of experimentally understanding chiroptic interactions in hierarchical nanostructures. |
| Address |
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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 |
000888219600001 |
Publication Date |
2022-11-17 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
1936-0851 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
17.1 |
Times cited |
8 |
Open Access |
Not_Open_Access |
| Notes |
This work was supported in part by the National Science Foundation (NSF) under Award Nos. DMR-2003431 and CHE-2003586. This work made use of the Cornell Center for Materials Research Shared Facilities, which are supported through the NSF MRSEC program (DMR-1719875). This work is partly supported by Grant PID2021-123438NB-I00 (MCIN/AEI/10.13039/501100011033 and “ERDF vA way of making Europe”) and Grant IT1566-22 (Eusko Jaurlaritza). D.W. acknowledges an Individual Fellowship funded by the Marie Sklodowska-Curie Actions (MSCA) in the Horizon 2020 program (Grant 894254 SuprAtom). S.B. acknowledges financial support from ERC Consolidator Grant No. 815128 REALNANO. B.K. acknowledges NSF award DMR-2003968. We would like to thank Dr. Mark August Pfeifer for help with circular dichroism measurements. Additionally, we would like to thank Professor Luis M. Liz-Marzan for invaluable discussions on chirality. |
Approved |
Most recent IF: 17.1 |
| Call Number |
UA @ admin @ c:irua:192070 |
Serial |
7305 |
| Permanent link to this record |
| |
|
| |
| Author |
Xie, Y.; Jia, M.; De Wilde, F.; Daeninck, K.; De Clippeleir, H.; Verstraete, W.; Vlaeminck, S.E. |
| Title |
Feasibility of packed-bed trickling filters for partial nitritation/anammox : effects of carrier material, bottom ventilation openings, hydraulic loading rate and free ammonia |
Type |
A1 Journal article |
| Year |
2023 |
Publication |
Bioresource technology |
Abbreviated Journal |
|
| Volume |
373 |
Issue |
|
Pages |
128713-128719 |
| Keywords |
A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL) |
| Abstract |
This study pioneers the feasibility of cost-effective partial nitritation/anammox (PN/A) in packed-bed trickling filters (TFs). Three parallel TFs tested different carrier materials, the presence or absence of bottom ventilation openings, hydraulic loading rates (HLR, 0.4–2.2 m3 m−2 h−1), and free ammonia (FA) levels on synthetic medium. The inexpensive Argex expanded clay was recommended due to the similar nitrogen removal rates as commercially used plastics. Top-only ventilation at an optimum HLR of 1.8 m3 m−2 h−1 could remove approximately 60% of the total nitrogen load (i.e., 300 mg N L-1 d−1, 30 °C) and achieve relatively low NO3–-N accumulation (13%). Likely FA levels of around 1.3–3.2 mg N L-1 suppressed nitratation. Most of the total nitrogen removal took place in the upper third of the reactor, where anammox activity was highest. Provided further optimizations, the results demonstrated TFs are suitable for low-energy shortcut nitrogen removal. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000945892500001 |
Publication Date |
2023-02-07 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0960-8524 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
11.4 |
Times cited |
|
Open Access |
OpenAccess |
| Notes |
|
Approved |
Most recent IF: 11.4; 2023 IF: 5.651 |
| Call Number |
UA @ admin @ c:irua:193652 |
Serial |
7306 |
| Permanent link to this record |
| |
|
| |
| Author |
Jiang, J.; Milošević, M.V.; Wang, Y.-L.; Xiao, Z.-L.; Peeters, F.M.; Chen, Q.-H. |
| Title |
Field-free superconducting diode in a magnetically nanostructured superconductor |
Type |
A1 Journal article |
| Year |
2022 |
Publication |
Physical review applied |
Abbreviated Journal |
Phys Rev Appl |
| Volume |
18 |
Issue |
3 |
Pages |
034064-34069 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
A strong superconducting diode effect (SDE) is revealed in a thin superconducting film periodically nanostructured with magnetic dots. The SDE is caused by the current-activated dissipation mitigated by vortex-antivortex pairs (VAPs), which periodically nucleate under the dots, move and annihilate in the superconductor-eventually driving the system to the high-resistive state. Inversing the polarity of the applied current destimulates the nucleation of VAPs, the system remains superconducting up to far larger currents, leading to the pronounced diodic response. Our dissipative Ginzburg-Landau simulations detail the involved processes, and provide reliable geometric and parametric ranges for the experimental realiza-tion of such a nonvolatile superconducting diode, which operates in the absence of any applied magnetic field while being fluxonic by design. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000870234200001 |
Publication Date |
2022-09-23 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
2331-7019 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
4.6 |
Times cited |
2 |
Open Access |
OpenAccess |
| Notes |
|
Approved |
Most recent IF: 4.6 |
| Call Number |
UA @ admin @ c:irua:191539 |
Serial |
7307 |
| Permanent link to this record |
| |
|
| |
| Author |
Zhou, Z.; Tan, Y.; Yang, Q.; Bera, A.; Xiong, Z.; Yagmurcukardes, M.; Kim, M.; Zou, Y.; Wang, G.; Mishchenko, A.; Timokhin, I.; Wang, C.; Wang, H.; Yang, C.; Lu, Y.; Boya, R.; Liao, H.; Haigh, S.; Liu, H.; Peeters, F.M.; Li, Y.; Geim, A.K.; Hu, S. |
| Title |
Gas permeation through graphdiyne-based nanoporous membranes |
Type |
A1 Journal article |
| Year |
2022 |
Publication |
Nature communications |
Abbreviated Journal |
Nat Commun |
| Volume |
13 |
Issue |
1 |
Pages |
4031-4036 |
| Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
| Abstract |
Nanoporous membranes based on two dimensional materials are predicted to provide highly selective gas transport in combination with extreme permeance. Here we investigate membranes made from multilayer graphdiyne, a graphene-like crystal with a larger unit cell. Despite being nearly a hundred of nanometers thick, the membranes allow fast, Knudsen-type permeation of light gases such as helium and hydrogen whereas heavy noble gases like xenon exhibit strongly suppressed flows. Using isotope and cryogenic temperature measurements, the seemingly conflicting characteristics are explained by a high density of straight-through holes (direct porosity of similar to 0.1%), in which heavy atoms are adsorbed on the walls, partially blocking Knudsen flows. Our work offers important insights into intricate transport mechanisms playing a role at nanoscale. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000918423100001 |
Publication Date |
2022-07-12 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
2041-1723 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
16.6 |
Times cited |
10 |
Open Access |
OpenAccess |
| Notes |
|
Approved |
Most recent IF: 16.6 |
| Call Number |
UA @ admin @ c:irua:194402 |
Serial |
7308 |
| Permanent link to this record |
| |
|
| |
| Author |
Yorulmaz, U.; Šabani, D.; Yagmurcukardes, M.; Sevik, C.; Milošević, M.V. |
| Title |
High-throughput analysis of tetragonal transition metal Xenes |
Type |
A1 Journal article |
| Year |
2022 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal |
Phys Chem Chem Phys |
| Volume |
24 |
Issue |
48 |
Pages |
29406-29412 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
We report a high-throughput first-principles characterization of the structural, mechanical, electronic, and vibrational properties of tetragonal single-layer transition metal Xenes (t-TMXs). Our calculations revealed 22 dynamically, mechanically and chemically stable structures among the 96 possible free-standing layers present in the t-TMX family. As a fingerprint for their structural identification, we identified four characteristic Raman active phonon modes, namely three in-plane and one out-of-plane optical branches, with various intensities and frequencies depending on the material in question. Spin-polarized electronic calculations demonstrated that anti-ferromagnetic (AFM) metals, ferromagnetic (FM) metals, AFM semiconductors, and non-magnetic semiconductor materials exist within this family, evidencing the potential of t-TMXs for further use in multifunctional heterostructures. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000892446100001 |
Publication Date |
2022-11-30 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
1463-9076; 1463-9084 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
3.3 |
Times cited |
1 |
Open Access |
Not_Open_Access |
| Notes |
|
Approved |
Most recent IF: 3.3 |
| Call Number |
UA @ admin @ c:irua:192762 |
Serial |
7310 |
| Permanent link to this record |
| |
|
| |
| Author |
dela Encarnacion, C.; Lenzi, E.; Henriksen-Lacey, M.; Molina, B.; Jenkinson, K.; Herrero, A.; Colas, L.; Ramos-Cabrer, P.; Toro-Mendoza, J.; Orue, I.; Langer, J.; Bals, S.; Jimenez de Aberasturi, D.; Liz-Marzan, L.M. |
| Title |
Hybrid magnetic-plasmonic nanoparticle probes for multimodal bioimaging |
Type |
A1 Journal article |
| Year |
2022 |
Publication |
The journal of physical chemistry: C : nanomaterials and interfaces |
Abbreviated Journal |
J Phys Chem C |
| Volume |
126 |
Issue |
45 |
Pages |
19519-19531 |
| Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
| Abstract |
Multimodal contrast agents, which take advantage of different imaging modalities, have emerged as an interesting approach to overcome the technical limitations of individual techniques. We developed hybrid nanoparticles comprising an iron oxide core and an outer gold spiky layer, stabilized by a biocompatible polymeric shell. The combined magnetic and optical properties of the different components provide the required functionalities for magnetic resonance imaging (MRI), surface-enhanced Raman scattering (SERS), and fluorescence imaging. The fabrication of such hybrid nanoprobes comprised the adsorption of small gold nanoparticles onto premade iron oxide cores, followed by controlled growth of spiky gold shells. The gold layer thickness and branching degree (tip sharpness) can be controlled by modifying both the density of Au nanoparticle seeds on the iron oxide cores and the subsequent nanostar growth conditions. We additionally demonstrated the performance of these hybrid multifunctional nanoparticles as multimodal contrast agents for correlative imaging of in vitro cell models and ex vivo tissues. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000883021700001 |
Publication Date |
2022-11-04 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
1932-7447; 1932-7455 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
3.7 |
Times cited |
10 |
Open Access |
Not_Open_Access |
| Notes |
The authors acknowledge financial support from the European Research Council (ERC-AdG-2017, 787510) and MCIN/AEI/10.13039/501100011033 through grants PID2019-108854RA-I00 and Maria de Maeztu Unit of Excellence No. MDM-2017-0720. S.B. and K.J. acknowledge financial support from the European Commission under the Horizon 2020Programme by Grant No. 823717 (ESTEEM3) and ERC Consolidator Grant No. 815128 (REALNANO) . |
Approved |
Most recent IF: 3.7 |
| Call Number |
UA @ admin @ c:irua:192104 |
Serial |
7311 |
| Permanent link to this record |
| |
|
| |
| Author |
Deylgat, E.; Chen, E.; Fischetti, M.V.; Sorée, B.; Vandenberghe, W.G. |
| Title |
Image-force barrier lowering in top- and side-contacted two-dimensional materials |
Type |
A1 Journal article |
| Year |
2022 |
Publication |
Solid state electronics |
Abbreviated Journal |
Solid State Electron |
| Volume |
198 |
Issue |
|
Pages |
108458-4 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
We compare the image-force barrier lowering (IFBL) and calculate the resulting contact resistance for four different metal-dielectric-two-dimensional (2D) material configurations. We analyze edge contacts in three different geometries (a homogeneous dielectric throughout, including the 2D layer; a homogeneous dielectric surrounding the 2D layer, both ungated and back gated) and also a top-contact assuming a homogeneous dielectric. The image potential energy of each configuration is determined and added to the Schottky energy barrier which is calculated assuming a textbook Schottky potential. For each configuration, the contact resistivity is calculated using the WKB approximation and the effective mass approximation using either SiO2 or HfO2 as the surrounding dielectric. We obtain the lowest contact resistance of 1 k Omega mu m by n-type doping an edge contacted transition metal-dichalcogenide (TMD) monolayer, sandwiched between SiO2 dielectric, with similar to 1012 cm-2 donor atoms. When this optimal configuration is used, the contact resistance is lowered by a factor of 50 compared to the situation when the IFBL is not considered. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000876289800003 |
Publication Date |
2022-09-22 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0038-1101 |
ISBN |
|
Additional Links |
UA library record; WoS full record |
| Impact Factor |
1.7 |
Times cited |
|
Open Access |
Not_Open_Access |
| Notes |
|
Approved |
Most recent IF: 1.7 |
| Call Number |
UA @ admin @ c:irua:191556 |
Serial |
7312 |
| Permanent link to this record |
| |
|
| |
| Author |
Duden, E.I.; Savaci, U.; Turan, S.; Sevik, C.; Demiroglu, I. |
| Title |
Intercalation of argon in honeycomb structures towards promising strategy for rechargeable Li-ion batteries |
Type |
A1 Journal article |
| Year |
2023 |
Publication |
Journal of physics : condensed matter |
Abbreviated Journal |
|
| Volume |
35 |
Issue |
8 |
Pages |
085301-85311 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
High-performance rechargeable batteries are becoming very important for high-end technologies with their ever increasing application areas. Hence, improving the performance of such batteries has become the main bottleneck to transferring high-end technologies to end users. In this study, we propose an argon intercalation strategy to enhance battery performance via engineering the interlayer spacing of honeycomb structures such as graphite, a common electrode material in lithium-ion batteries (LIBs). Herein, we systematically investigated the LIB performance of graphite and hexagonal boron nitride (h-BN) when argon atoms were sent into between their layers by using first-principles density-functional-theory calculations. Our results showed enhanced lithium binding for graphite and h-BN structures when argon atoms were intercalated. The increased interlayer space doubles the gravimetric lithium capacity for graphite, while the volumetric capacity also increased by around 20% even though the volume was also increased. The ab initio molecular dynamics simulations indicate the thermal stability of such graphite structures against any structural transformation and Li release. The nudged-elastic-band calculations showed that the migration energy barriers were drastically lowered, which promises fast charging capability for batteries containing graphite electrodes. Although a similar level of battery promise was not achieved for h-BN material, its enhanced battery capabilities by argon intercalation also support that the argon intercalation strategy can be a viable route to enhance such honeycomb battery electrodes. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000899825400001 |
Publication Date |
2022-12-05 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0953-8984 |
ISBN |
|
Additional Links |
UA library record; WoS full record |
| Impact Factor |
2.7 |
Times cited |
|
Open Access |
OpenAccess |
| Notes |
|
Approved |
Most recent IF: 2.7; 2023 IF: 2.649 |
| Call Number |
UA @ admin @ c:irua:193399 |
Serial |
7313 |
| Permanent link to this record |
| |
|
| |
| Author |
Rivas-Murias, B.; Testa-Anta, M.; Skorikov, A.S.; Comesana-Hermo, M.; Bals, S.; Salgueirino, V. |
| Title |
Interfaceless exchange bias in CoFe₂O₄ nanocrystals |
Type |
A1 Journal article |
| Year |
2023 |
Publication |
Nano letters |
Abbreviated Journal |
|
| Volume |
23 |
Issue |
5 |
Pages |
1688-1695 |
| Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
| Abstract |
Oxidized cobalt ferrite nanocrystals with a modified distribution of the magnetic cations in their spinel structure give place to an unusual exchange-coupled system with a double reversal of the magnetization, exchange bias, and increased coercivity, but without the presence of a clear physical interface that delimits two well-differentiated magnetic phases. More specifically, the partial oxidation of cobalt cations and the formation of Fe vacancies at the surface region entail the formation of a cobalt-rich mixed ferrite spinel, which is strongly pinned by the ferrimagnetic background from the cobalt ferrite lattice. This particular configuration of exchange-biased magnetic behavior, involving two different magnetic phases but without the occurrence of a crystallographically coherent interface, revolu-tionizes the established concept of exchange bias phenomenology. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000940892000001 |
Publication Date |
2023-02-27 |
| 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 |
4 |
Open Access |
OpenAccess |
| Notes |
M.T.-A. acknowledges financial support from the Spanish Ministerio de Ciencia e Innovaci?n under grant FJC2021- 046680-I. S.B. acknowledges funding from the European Research Council under the European Union?s Horizon 2020 research and innovation program (ERC Consolidator Grant N o 815128 REALNANO) . V.S. acknowledges the financial support from the Spanish Ministerio de Ciencia e Innovaci?n under project PID2020-119242-I00 and from the European Union under project H2020-MSCA-RISE-2019 PEPSA-MATE (project number 872233) . |
Approved |
Most recent IF: 10.8; 2023 IF: 12.712 |
| Call Number |
UA @ admin @ c:irua:195186 |
Serial |
7315 |
| Permanent link to this record |
| |
|
| |
| Author |
Pascucci, F.; Conti, S.; Neilson, D.; Tempère, J.; Perali, A. |
| Title |
Josephson effect as a signature of electron-hole superfluidity in bilayers of van der Waals heterostructures |
Type |
A1 Journal article |
| Year |
2022 |
Publication |
Physical review B |
Abbreviated Journal |
Phys Rev B |
| Volume |
106 |
Issue |
22 |
Pages |
L220503-6 |
| Keywords |
A1 Journal article; Theory of quantum systems and complex systems; Condensed Matter Theory (CMT) |
| Abstract |
We investigate a Josephson junction in an electron-hole superfluid in a double-layer transition metal dichalco-genide heterostructure. The observation of a critical tunneling current is a clear signature of superfluidity. In addition, we find the BCS-BEC crossover physics in the narrow barrier region controls the critical current across the entire system. The corresponding critical velocity, which is measurable in this system, has a maximum when the excitations pass from bosonic to fermionic. Remarkably, this occurs for the density at the boundary of the BEC to BCS-BEC crossover regime determined from the condensate fraction. This provides, in a semiconductor system, an experimental way to determine the position of this boundary. |
| Address |
|
| Corporate Author |
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Thesis |
|
| Publisher |
|
Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000903924400007 |
Publication Date |
|
| 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 |
3.7 |
Times cited |
|
Open Access |
OpenAccess |
| Notes |
|
Approved |
Most recent IF: 3.7 |
| Call Number |
UA @ admin @ c:irua:193402 |
Serial |
7316 |
| Permanent link to this record |
| |
|
| |
| Author |
Posokhova, S.M.M.; Morozov, V.A.; Deyneko, D.V.V.; Redkin, B.S.S.; Spassky, D.A.A.; Nagirnyi, V.; Belik, A.A.A.; Hadermann, J.; Pavlova, E.T.T.; Lazoryak, B.I.I. |
| Title |
K₅Eu(MoO₄)₄ red phosphor for solid state lighting applications, prepared by different techniques |
Type |
A1 Journal article |
| Year |
2023 |
Publication |
CrystEngComm |
Abbreviated Journal |
Crystengcomm |
| Volume |
25 |
Issue |
5 |
Pages |
835-847 |
| Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
| Abstract |
The influence of preparation techniques on the structure and luminescent properties of K5Eu(MoO4)(4) (KEMO) was investigated. KEMO phosphors were synthesized by three different techniques: solid state and sol-gel (sg) methods as well as the Czochralski (CZ) crystal growth technique. Laboratory powder X-ray diffraction (PXRD) studies revealed that all KEMO samples had a structure analogous to that of other high temperature alpha-K5R(MoO4)(4) palmierite-type phases (space group (SG) R3m). Contrary to laboratory PXRD data, electron diffraction revealed that the KEMO crystal grown by the CZ technique had a (3 + 1)D incommensurately modulated structure (super space group (SSG) C2/m(0 beta 0)00) with the modulation vector q = 0.689b*. A detailed analysis of electron diffraction patterns has shown formation of three twin domains rotated along the c axis of the R-subcell at 60 degrees with respect to each other. Synchrotron XRD patterns showed additional ultra-wide reflexes in addition to reflections of the R-subcell of the palmierite. However, the insufficient number of reflections, their low intensity and large width in the synchrotron X-ray diffraction patterns made it impossible to refine the structure as incommensurately modulated C2/m(0 beta 0)00. An average structure was refined in the C2/m space group with random distribution of K1 and Eu1 in [M1A(2)O(8)]-layers of the palmierite-type structure. The dependence of luminescent properties on utilized synthesis techniques was studied. The emission spectra of all samples exhibit intense red emission originating from the D-5(0) -> F-7(2) Eu3+ transition. The integrated intensity of the emission from the Eu3+ 5D0 term was found to be the highest in the crystal grown by the CZ technique. The quantum yield measured for KEMO crystals demonstrates a very high value of 66.5%. This fact confirms that KEMO crystals are exceptionally attractive for applications as a near-UV converting red phosphor for LEDs. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000912021300001 |
Publication Date |
2023-01-06 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
1466-8033 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
3.1 |
Times cited |
|
Open Access |
Not_Open_Access |
| Notes |
|
Approved |
Most recent IF: 3.1; 2023 IF: 3.474 |
| Call Number |
UA @ admin @ c:irua:194320 |
Serial |
7317 |
| Permanent link to this record |
| |
|
| |
| Author |
Gonzalez, V.; Fazlic, I.; Cotte, M.; Vanmeert, F.; Gestels, A.; De Meyer, S.; Broers, F.; Hermans, J.; van Loon, A.; Janssens, K.; Noble, P.; Keune, K. |
| Title |
Lead(II) formate in Rembrandt's Night Watch : detection and distribution from the macro- to the micro-scale |
Type |
A1 Journal article |
| Year |
2023 |
Publication |
Angewandte Chemie: international edition in English |
Abbreviated Journal |
|
| Volume |
|
Issue |
|
Pages |
1-9 |
| Keywords |
A1 Journal article; Art; Antwerp X-ray Imaging and Spectroscopy (AXIS) |
| Abstract |
The Night Watch, painted in 1642 and on view in the Rijksmuseum in Amsterdam, is considered Rembrandt's most famous work. X-ray powder diffraction (XRPD) mapping at multiple length scales revealed the unusual presence of lead(II) formate, Pb(HCOO)(2), in several areas of the painting. Until now, this compound was never reported in historical oil paints. In order to get insights into this phenomenon, one possible chemical pathway was explored thanks to the preparation and micro-analysis of model oil paint media prepared by heating linseed oil and lead(II) oxide (PbO) drier as described in 17(th) century recipes. Synchrotron radiation based micro-XRPD (SR-mu-XRPD) and infrared microscopy were combined to identify and map at the micro-scale various neo-formed lead-based compounds in these model samples. Both lead(II) formate and lead(II) formate hydroxide Pb(HCOO)(OH) were detected and mapped, providing new clues regarding the reactivity of lead driers in oil matrices in historical paintings. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000920584500001 |
Publication Date |
2023-01-02 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
1433-7851; 0570-0833 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
16.6 |
Times cited |
|
Open Access |
OpenAccess |
| Notes |
|
Approved |
Most recent IF: 16.6; 2023 IF: 11.994 |
| Call Number |
UA @ admin @ c:irua:194279 |
Serial |
7318 |
| Permanent link to this record |
| |
|
| |
| Author |
Souza, J.C.B.; Vizarim, N.P.; Reichhardt, C.J.O.; Reichhardt, C.; Venegas, P.A. |
| Title |
Magnus induced diode effect for skyrmions in channels with periodic potentials |
Type |
A1 Journal article |
| Year |
2023 |
Publication |
Journal of physics : condensed matter |
Abbreviated Journal |
|
| Volume |
35 |
Issue |
1 |
Pages |
015804-15810 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
Using a particle based model, we investigate the skyrmion dynamical behavior in a channel where the upper wall contains divots of one depth and the lower wall contains divots of a different depth. Under an applied driving force, skyrmions in the channels move with a finite skyrmion Hall angle that deflects them toward the upper wall for -x direction driving and the lower wall for +x direction driving. When the upper divots have zero height, the skyrmions are deflected against the flat upper wall for -x direction driving and the skyrmion velocity depends linearly on the drive. For +x direction driving, the skyrmions are pushed against the lower divots and become trapped, giving reduced velocities and a nonlinear velocity-force response. When there are shallow divots on the upper wall and deep divots on the lower wall, skyrmions get trapped for both driving directions; however, due to the divot depth difference, skyrmions move more easily under -x direction driving, and become strongly trapped for +x direction driving. The preferred -x direction motion produces what we call a Magnus diode effect since it vanishes in the limit of zero Magnus force, unlike the diode effects observed for asymmetric sawtooth potentials. We show that the transport curves can exhibit a series of jumps or dips, negative differential conductivity, and reentrant pinning due to collective trapping events. We also discuss how our results relate to recent continuum modeling on a similar skyrmion diode system. |
| Address |
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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 |
|
Wos |
000880827900001 |
Publication Date |
2022-10-22 |
| Series Editor |
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Series Title |
|
Abbreviated Series Title |
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| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0953-8984 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
2.7 |
Times cited |
|
Open Access |
OpenAccess |
| Notes |
|
Approved |
Most recent IF: 2.7; 2023 IF: 2.649 |
| Call Number |
UA @ admin @ c:irua:192031 |
Serial |
7320 |
| Permanent link to this record |
| |
|
| |
| Author |
Nulens, L.; Dausy, H.; Wyszynski, M.J.; Raes, B.; Van Bael, M.J.; Milošević, M.V.; Van de Vondel, J. |
| Title |
Metastable states and hidden phase slips in nanobridge SQUIDs |
Type |
A1 Journal article |
| Year |
2022 |
Publication |
Physical review B |
Abbreviated Journal |
Phys Rev B |
| Volume |
106 |
Issue |
13 |
Pages |
134518-134519 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
We fabricated an asymmetric nanoscale SQUID consisting of one nanobridge weak link and one Dayem bridge weak link. The current phase relation of these particular weak links is characterized by multivaluedness and linearity. While the latter is responsible for a particular magnetic field dependence of the critical current (so-called vorticity diamonds), the former enables the possibility of different vorticity states (phase winding numbers) existing at one magnetic field value. In experiments the observed critical current value is stochastic in nature, does not necessarily coincide with the current associated with the lowest energy state and critically depends on the measurement conditions. In this paper, we unravel the origin of the observed metastability as a result of the phase dynamics happening during the freezing process and while sweeping the current. Moreover, we employ special measurement protocols to prepare the desired vorticity state and identify the (hidden) phase slip dynamics ruling the detected state of these nanodevices. In order to gain insights into the dynamics of the condensate and, more specifically the hidden phase slips, we performed time-dependent Ginzburg-Landau simulations. |
| Address |
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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 |
000904657300007 |
Publication Date |
2022-10-31 |
| 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 |
3.7 |
Times cited |
1 |
Open Access |
OpenAccess |
| Notes |
|
Approved |
Most recent IF: 3.7 |
| Call Number |
UA @ admin @ c:irua:193393 |
Serial |
7321 |
| Permanent link to this record |
| |
|
| |
| Author |
Penders, A.G. |
| Title |
Microstructural investigation of irradiation assisted stress corrosion cracking mechanisms based on focused ion beam analysis of tested and industrial specimens |
Type |
Doctoral thesis |
| Year |
2022 |
Publication |
|
Abbreviated Journal |
|
| Volume |
|
Issue |
|
Pages |
xxxviii, 226 p. |
| Keywords |
Doctoral thesis; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
| Abstract |
Irradiation assisted stress corrosion cracking (IASCC) is an intergranular cracking effect which can occur in heavily irradiated internal structural components of nuclear reactor cores. It is a complex phenomenon which is not yet fully understood because it occurs through an interplay of several material degradation processes. The factors that influence IASCC susceptibility include irradiation damage (neutrons and other irradiation particles stemming from the nuclear fission reaction), the operating temperature of the nuclear reactor, water corrosion, operating stresses, and the composition of materials susceptible to IASCC. Such materials are typically fabricated from austenitic stainless steels because of their relatively high strength, ductility, and fracture toughness. However, besides excellent metallurgical and corrosion resistant qualities, the operating conditions may still cause severe material degradation and component failure, which is extremely important for nuclear power plant safety and lifetime managements. Despite much accumulated data in the literature, both crack initiation and crack propagation mechanisms still need to be further elucidated. To that end, a probabilistic fracture model entitled the subcritical crack propagation (SCP) was recently developed, which assumes that the oxidized part of stainless steel in front of the crack plays an essential role in the crack initiation and crack propagation in sample failures. Still, despite a very good agreement with experimental observations, the SCP model but also other contemporary models favoured within the literature, require further experimental verification to what concerns the investigation of (IA)SCC. To that end, the main objective of this doctorate was to utilize experimental instrumentations like SEM, FIB-SEM and (S)TEM to conduct the investigation of the crack initiation and propagation processes in both tested and industrial specimens. Some of the investigated materials were retrieved within a nuclear reactor and are thus considered as unique test material to investigate the material degradation processes relevant for cracking. Other specimens were tailor-made to simulate the cracking processes of irradiated materials in otherwise un-irradiated materials. The newly acquired experimental results in this doctorate help rationalize existing models and methodologies used in the literature to analyse the IASCC failures of structural materials of reactor components. These results also facilitate in the development of predictive methodologies and mitigation strategies towards IASCC cracking and provide more information on IASCC from a microstructural perspective. |
| Address |
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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 |
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Publication Date |
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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 |
|
Edition |
|
| ISSN |
|
ISBN |
|
Additional Links |
UA library record |
| Impact Factor |
|
Times cited |
|
Open Access |
|
| Notes |
|
Approved |
Most recent IF: NA |
| Call Number |
UA @ admin @ c:irua:192431 |
Serial |
7323 |
| Permanent link to this record |
| |
|
| |
| Author |
Zhang, Z.; Chen, X.; Shi, X.; Hu, Y.; Huang, J.; Liu, S.; Ren, Z.; Huang, H.; Han, G.; Van Tendeloo, G.; Tian, H. |
| Title |
Morphotropic phase boundary in pure perovskite lead titanate at room temperature |
Type |
A1 Journal article |
| Year |
2022 |
Publication |
Materials Today Nano |
Abbreviated Journal |
|
| Volume |
20 |
Issue |
|
Pages |
100275-5 |
| Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
| Abstract |
For many decades, great efforts have been devoted to pursue a large piezoelectric response by an intelligent design of morphotropic phase boundaries (MPB) in solid solutions, where tetragonal (T) and rhombohedral (R) structures coexist. For example, classical PbZrxTi1-xO3 and Pb(Mg1/3Nb2/3)O-3-PbTiO3 single crystals demonstrate a giant piezoelectric response near MPB. However, as the end member of these solids, perovskite-structured PbTiO3 always adopts the T phase at room temperature. Here, we report a pathway to create room temperature MPB in a single-phase PbTiO3. The uniaxial stress along the c-axis drives a T-R phase transition bridged by a monoclinic (M) phase, which facilitates a polarization rotation in the monodomain PbTiO3. Meanwhile, we demonstrate that the coexistence of T and R phases at room temperature can be achieved via an extremely mismatched heterointerface system. The uniaxial pressure is proved as an efficient way to break the inherent symmetry and able to substantially tailor the phase transition temperature Tc. These findings provide new insights into MPB, offering the opportunity to explore the giant piezoelectric response in single-phase materials. (c) 2022 Elsevier Ltd. All rights reserved. |
| 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 |
|
| Language |
|
Wos |
000906548600002 |
Publication Date |
2022-10-18 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
2588-8420 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
10.3 |
Times cited |
|
Open Access |
Not_Open_Access |
| Notes |
|
Approved |
Most recent IF: 10.3 |
| Call Number |
UA @ admin @ c:irua:193477 |
Serial |
7324 |
| Permanent link to this record |
| |
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| |
| Author |
Yang, S.; Liu, Z.; An, H.; Arnouts, S.; de Ruiter, J.; Rollier, F.; Bals, S.; Altantzis, T.; Figueiredo, M.C.; Filot, I.A.W.; Hensen, E.J.M.; Weckhuysen, B.M.; van der Stam, W. |
| Title |
Near-unity electrochemical CO₂ to CO conversion over Sn-doped copper oxide nanoparticles |
Type |
A1 Journal article |
| Year |
2022 |
Publication |
ACS catalysis |
Abbreviated Journal |
Acs Catal |
| Volume |
12 |
Issue |
24 |
Pages |
15146-15156 |
| Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Applied Electrochemistry & Catalysis (ELCAT) |
| Abstract |
Bimetallic electrocatalysts have emerged as a viable strategy to tune the electrocatalytic CO2 reduction reaction (eCO2RR) for the selective production of valuable base chemicals and fuels. However, obtaining high product selectivity and catalyst stability remain challenging, which hinders the practical application of eCO2RR. In this work, it was found that a small doping concentration of tin (Sn) in copper oxide (CuO) has profound influence on the catalytic performance, boosting the Faradaic efficiency (FE) up to 98% for carbon monoxide (CO) at -0.75 V versus RHE, with prolonged stable performance (FE > 90%) for up to 15 h. Through a combination of ex situ and in situ characterization techniques, the in situ activation and reaction mechanism of the electrocatalyst at work was elucidated. In situ Raman spectroscopy measurements revealed that the binding energy of the crucial adsorbed *CO intermediate was lowered through Sn doping, thereby favoring gaseous CO desorption. This observation was confirmed by density functional theory, which further indicated that hydrogen adsorption and subsequent hydrogen evolution were hampered on the Sn-doped electrocatalysts, resulting in boosted CO formation. It was found that the pristine electrocatalysts consisted of CuO nanoparticles decorated with SnO2 domains, as characterized by ex situ high-resolution scanning transmission electron microscopy and X-ray photoelectron spectroscopy measurements. These pristine nanoparticles were subsequently in situ converted into a catalytically active bimetallic Sn-doped Cu phase. Our work sheds light on the intimate relationship between the bimetallic structure and catalytic behavior, resulting in stable and selective oxide-derived Sn-doped Cu electrocatalysts. |
| Address |
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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 |
|
Wos |
000900052400001 |
Publication Date |
2022-11-28 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
2155-5435 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
12.9 |
Times cited |
16 |
Open Access |
OpenAccess |
| Notes |
B.M.W., S.Y., M.C.F., E.J.M.H., and W.v.d.S. acknowledge support from the Strategic UU-TU/e Alliance project ?Joint Centre for Chemergy Research?. S.B. acknowledges support from the European Research Council (ERC Consolidator grant #815128 REALNANO) . Z.L. acknowledges financial support of the China Scholarship Council and the Netherlands Organization for Scientific Research for access to computa-tional resources for carrying out the DFT calculations reported in this work. S.A. and T.A. acknowledge funding from theUniversity of Antwerp Research fund (BOF) . The authors also thank Dr. Jochem Wijten and Joris Janssens (Inorganic Chemistry and Catalysis, Utrecht University) for helpful technical support. Sander Deelen (Faculty of Science, Utrecht University) is acknowledged for the design of the in situ XRD cell. |
Approved |
Most recent IF: 12.9 |
| Call Number |
UA @ admin @ c:irua:192742 |
Serial |
7325 |
| Permanent link to this record |
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| |
| Author |
Dinger, J.; Friedrich, T.; Reimann, T.; Toepfer, J. |
| Title |
NiMn₂O₄ revisited : temperature-dependent cation distribution from in situ neutron diffraction and thermopower studies |
Type |
A1 Journal article |
| Year |
2023 |
Publication |
Journal of the American Ceramic Society |
Abbreviated Journal |
|
| Volume |
106 |
Issue |
3 |
Pages |
1834-1847 |
| Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
| Abstract |
The cation distribution of the negative temperature coefficient (NTC) thermistor spinel NiMn2O4 was studied in the temperature range from 55 to 900 degrees C, using a combined in situ neutron diffraction and thermopower study. Rietveld refinements of in situ neutron diffraction data reveal a temperature dependence of the degree of inversion with an inversion parameter of 0.70(1) at 900 degrees C and 0.87(1) at 55 degrees C. Thermopower measurements were evaluated using a modified Heikes formula, and the [Mn4+]/[Mn3+] ratio on octahedral sites of the spinel structure was calculated considering spin and orbital degeneracy. The inversion degree and disproportionation parameter, determined independently as function of temperature, were used to calculate the cation distribution of NiMn2O4 in the whole temperature range. At high temperature, within the stability range of the spinel, the cation distribution is characterized by a moderate degree of inversion with a concentration of NiB2+${\mathrm{Ni}}\mathrm{B}< |
| Address |
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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 |
|
Wos |
000880360600001 |
Publication Date |
2022-10-21 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0002-7820 |
ISBN |
|
Additional Links |
UA library record; WoS full record |
| Impact Factor |
3.9 |
Times cited |
|
Open Access |
OpenAccess |
| Notes |
|
Approved |
Most recent IF: 3.9; 2023 IF: 2.841 |
| Call Number |
UA @ admin @ c:irua:192087 |
Serial |
7326 |
| Permanent link to this record |
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| |
| Author |
Vladimirova, N.V.; Frolov, A.S.; Sanchez-Barriga, J.; Clark, O.J.; Matsui, F.; Usachov, D.Y.; Muntwiler, M.; Callaert, C.; Hadermann, J.; Neudachina, V.S.; Tamm, M.E.; Yashina, L.V. |
| Title |
Occupancy of lattice positions probed by X-ray photoelectron diffraction : a case study of tetradymite topological insulators |
Type |
A1 Journal article |
| Year |
2023 |
Publication |
Surfaces and interfaces |
Abbreviated Journal |
|
| Volume |
36 |
Issue |
|
Pages |
102516-10 |
| Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
| Abstract |
Occupancy of different structural positions in a crystal lattice often seems to play a key role in material prop-erties. Several experimental techniques have been developed to uncover this issue, all of them being mostly bulk sensitive. However, many materials including topological insulators (TIs), which are among the most intriguing modern materials, are intended to be used in devices as thin films, for which the sublattice occupancy may differ from the bulk. One of the possible approaches to occupancy analysis is X-ray Photoelectron Diffraction (XPD), a structural method in surface science with chemical sensitivity. We applied this method in a case study of Sb2(Te1-xSex)3 mixed crystals, which belong to prototypical TIs. We used high-angle annular dark field (HAADF) scanning transmission electron microscopy (STEM) as a reference method to verify our analysis. We revealed that the XPD data for vacuum cleaved bulk crystals are in excellent agreement with the reference ones. Also, we demonstrate that the anion occupancy near a naturally formed surface can be rather different from that of the bulk. The present results are relevant for a wide range of compositions where the system remains a topological phase, as we ultimately show by probing the transiently occupied topological surface state above the Fermi level by ultrafast photoemission. |
| Address |
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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 |
|
Wos |
000901694900001 |
Publication Date |
2022-11-28 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
2468-0230 |
ISBN |
|
Additional Links |
UA library record; WoS full record |
| Impact Factor |
6.2 |
Times cited |
|
Open Access |
OpenAccess |
| Notes |
|
Approved |
Most recent IF: 6.2; 2023 IF: NA |
| Call Number |
UA @ admin @ c:irua:193502 |
Serial |
7327 |
| Permanent link to this record |
| |
|
| |
| Author |
Han, S.; Tang, C.S.; Li, L.; Liu, Y.; Liu, H.; Gou, J.; Wu, J.; Zhou, D.; Yang, P.; Diao, C.; Ji, J.; Bao, J.; Zhang, L.; Zhao, M.; Milošević, M.V.; Guo, Y.; Tian, L.; Breese, M.B.H.; Cao, G.; Cai, C.; Wee, A.T.S.; Yin, X. |
| Title |
Orbital-hybridization-driven charge density wave transition in CsV₃Sb₅ kagome superconductor |
Type |
A1 Journal article |
| Year |
2022 |
Publication |
Advanced materials |
Abbreviated Journal |
Adv Mater |
| Volume |
|
Issue |
|
Pages |
1-9 |
| Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
| Abstract |
Owing to its inherent non-trivial geometry, the unique structural motif of the recently discovered kagome topological superconductor AV(3)Sb(5) (A = K, Rb, Cs) is an ideal host of diverse topologically non-trivial phenomena, including giant anomalous Hall conductivity, topological charge order, charge density wave (CDW), and unconventional superconductivity. Despite possessing a normal-state CDW order in the form of topological chiral charge order and diverse superconducting gaps structures, it remains unclear how fundamental atomic-level properties and many-body effects including Fermi surface nesting, electron-phonon coupling, and orbital hybridization contribute to these symmetry-breaking phenomena. Here, the direct participation of the V3d-Sb5p orbital hybridization in mediating the CDW phase transition in CsV3Sb5 is reported. The combination of temperature-dependent X-ray absorption and first-principles studies clearly indicates the inverse Star-of-David structure as the preferred reconstruction in the low-temperature CDW phase. The results highlight the critical role that Sb orbitals play and establish orbital hybridization as the direct mediator of the CDW states and structural transition dynamics in kagome unconventional superconductors. This is a significant step toward the fundamental understanding and control of the emerging correlated phases from the kagome lattice through the orbital interactions and provides promising approaches to novel regimes in unconventional orders and topology. |
| Address |
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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 |
|
Wos |
000903664200001 |
Publication Date |
2022-12-05 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0935-9648 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
29.4 |
Times cited |
1 |
Open Access |
OpenAccess |
| Notes |
|
Approved |
Most recent IF: 29.4 |
| Call Number |
UA @ admin @ c:irua:193500 |
Serial |
7328 |
| Permanent link to this record |
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| |
| Author |
Pandey, T.; Du, M.-H.; Parker, D.S.; Lindsay, L. |
| Title |
Origin of ultralow phonon transport and strong anharmonicity in lead-free halide perovskites |
Type |
A1 Journal article |
| Year |
2022 |
Publication |
Materials Today Physics |
Abbreviated Journal |
|
| Volume |
28 |
Issue |
|
Pages |
100881-10 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
All-inorganic lead-free halide double perovskites offer a promising avenue toward non-toxic, stable optoelec-tronic materials, properties that are missing in their prominent lead-containing counterparts. Their large ther-mopowers and high carrier mobilities also make them promising for thermoelectric applications. Here, we present a first-principles study of the lattice vibrations and thermal transport behaviors of Cs2SnI6 and gamma-CsSnI3, two prototypical compounds in this materials class. We show that conventional static zero temperature density functional theory (DFT) calculations severely underestimate the lattice thermal conductivities (kappa l) of these compounds, indicating the importance of dynamical effects. By calculating anharmonic renormalized phonon dispersions, we show that some optic phonons significantly harden with increasing temperature (T), which reduces the scattering of heat carrying phonons and enhances calculated kappa l values when compared with standard zero temperature DFT. Furthermore, we demonstrate that coherence contributions to kappa l, arising from wave like phonon tunneling, are important in both compounds. Overall, calculated kappa l with temperature-dependent inter-atomic force constants, built from particle and coherence contributions, are in good agreement with available measured data, for both magnitude and temperature dependence. Large anharmonicity combined with low phonon group velocities yield ultralow kappa l values, with room temperature values of 0.26 W/m-K and 0.72 W/m-K predicted for Cs2SnI6 and gamma-CsSnI3, respectively. We further show that the lattice dynamics of these compounds are highly anharmonic, largely mediated by rotation of the SnI6 octahedra and localized modes originating from Cs rattling motion. These thermal characteristics combined with their previously computed excellent electronic properties make these perovskites promising candidates for optoelectronic and room temperature thermoelectric applications. |
| Address |
|
| Corporate Author |
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Thesis |
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| Publisher |
|
Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000876484300002 |
Publication Date |
2022-10-10 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
2542-5293 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
11.5 |
Times cited |
|
Open Access |
Not_Open_Access |
| Notes |
|
Approved |
Most recent IF: 11.5 |
| Call Number |
UA @ admin @ c:irua:192139 |
Serial |
7329 |
| Permanent link to this record |
