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	Author	Mobaraki, A.; Kandemir, A.; Yapicioglu, H.; Gulseren, O.; Sevik, C.
	Title	Validation of inter-atomic potential for WS2 and WSe2 crystals through assessment of thermal transport properties			Type	A1 Journal article
	Year	2018	Publication	Computational materials science	Abbreviated Journal
	Volume	144	Issue		Pages	92-98
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	In recent years, transition metal dichalcogenides (TMDs) displaying astonishing properties are emerged as a new class of two-dimensional layered materials. The understanding and characterization of thermal transport in these materials are crucial for efficient engineering of 2D TMD materials for applications such as thermoelectric devices or overcoming general overheating issues. In this work, we obtain accurate Stillinger-Weber type empirical potential parameter sets for single-layer WS2 and WSe2 crystals by utilizing particle swarm optimization, a stochastic search algorithm. For both systems, our results are quite consistent with first-principles calculations in terms of bond distances, lattice parameters, elastic constants and vibrational properties. Using the generated potentials, we investigate the effect of temperature on phonon energies and phonon linewidth by employing spectral energy density analysis. We compare the calculated frequency shift with respect to temperature with corresponding experimental data, clearly demonstrating the accuracy of the generated inter-atomic potentials in this study. Also, we evaluate the lattice thermal conductivities of these materials by means of classical molecular dynamics simulations. The predicted thermal properties are in very good agreement with the ones calculated from first-principles. (C) 2017 Elsevier B.V. All rights reserved.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000424902300013	Publication Date	2017-12-16
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0927-0256	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor		Times cited		Open Access
	Notes				Approved	no
	Call Number	UA @ admin @ c:irua:193774			Serial	8729
Permanent link to this record



	Author	Jain, R.; Rather, J.A.; Dwivedi, A.
	Title	Voltammetric behaviour of nitroxazepine in solubilized system and biological fluids			Type	A1 Journal article
	Year	2011	Publication	Materials science and engineering: part C: biomimetic materials	Abbreviated Journal
	Volume	31	Issue	2	Pages	230-237
	Keywords	A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
	Abstract	This study reports the development and validation of sensitive and selective assay method for the determination of the antidepressant drug in solubilized system and biological fluids. Solubilized system of different surfactants including cationic, anionic and non-ionic influences the electrochemical response of drug. Addition of cationic surfactant cetrimide to the solution containing drug enhances the peak current signal while anionic and non-ionic showed an opposite effect. The current signal due to reduction process was function of concentration of nitroxazepine, pH, type of surfactant and preconcentration time at the electrode surface. The reduction process is irreversible and adsorption controlled at HMDE. Various chemical and instrumental parameters affecting the monitored electroanalytical response were investigated and optimized for niroxazepine hydrochloride determination. The proposed SWCAdSV and DPCAdSV methods are linear over the concentration range 2.0 × 10-7 5.0 × 10-9 mol/L and 6.1 × 10-7 1.0 × 10-8 mol/L with detection limit of 1.62 × 10-10 mo/L and 1.4 × 10-9 mo/L respectively. The method shows good sensitivity, selectivity, accuracy and precision that makes it very suitable for determination of nitroxazepine in pharmaceutical formulation and biological fluids.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000286707900024	Publication Date	2010-09-08
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0928-4931	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor		Times cited		Open Access
	Notes				Approved	no
	Call Number	UA @ admin @ c:irua:98685			Serial	8743
Permanent link to this record



	Author	Parrilla, M.; De Wael, K.
	Title	Wearable self‐powered electrochemical devices for continuous health management			Type	A1 Journal article
	Year	2021	Publication	Advanced Functional Materials	Abbreviated Journal	Adv Funct Mater
	Volume	31	Issue	50	Pages	2107042
	Keywords	A1 Journal article; Engineering sciences. Technology; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Antwerp Electrochemical and Analytical Sciences Lab (A-Sense Lab)
	Abstract	The wearable revolution is already present in society through numerous gadgets. However, the contest remains in fully deployable wearable (bio)chemical sensing. Its use is constrained by the energy consumption which is provided by miniaturized batteries, limiting the autonomy of the device. Hence, the combination of materials and engineering efforts to develop sustainable energy management is paramount in the next generation of wearable self-powered electrochemical devices (WeSPEDs). In this direction, this review highlights for the first time the incorporation of innovative energy harvesting technologies with top-notch wearable self-powered sensors and low-powered electrochemical sensors toward battery-free and self-sustainable devices for health and wellbeing management. First, current elements such as wearable designs, electrochemical sensors, energy harvesters and storage, and user interfaces that conform WeSPEDs are depicted. Importantly, the bottlenecks in the development of WeSPEDs from an analytical perspective, product side, and power needs are carefully addressed. Subsequently, energy harvesting opportunities to power wearable electrochemical sensors are discussed. Finally, key findings that will enable the next generation of wearable devices are proposed. Overall, this review aims to bring new strategies for an energy-balanced deployment of WeSPEDs for successful monitoring of (bio)chemical parameters of the body toward personalized, predictive, and importantly, preventive healthcare.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000694642500001	Publication Date	2021-09-09
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1616-301x	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	12.124	Times cited		Open Access	OpenAccess
	Notes				Approved	Most recent IF: 12.124
	Call Number	UA @ admin @ c:irua:181306			Serial	8750
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	Author	Pandey, T.; Peeters, F.M.; Milošević, M.V.
	Title	High thermoelectric figure of merit in p-type Mg₃Si₂Te₆: role of multi-valley bands and high anharmonicity			Type	A1 Journal article
	Year	2023	Publication	Journal of materials chemistry C : materials for optical and electronic devices	Abbreviated Journal
	Volume	11	Issue	33	Pages	11185-11194
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Silicon-based materials are attractive for thermoelectric applications due to their thermal stability, chemical inertness, and natural abundance of silicon. Here, using a combination of first-principles and Boltzmann transport calculations we report the thermoelectric properties of the recently synthesized compound Mg3Si2Te6. Our analysis reveals that Mg3Si2Te6 is a direct bandgap semiconductor with a bandgap of 1.6 eV. The combination of heavy and light valence bands, along with a high valley degeneracy, results in a large power factor under p-type doping. We also find that Mg is weakly bonded both within and between the layers, leading to low phonon group velocities. The vibrations of the Mg atoms are localized and make a significant contribution to phonon-phonon scattering. This high anharmonicity, coupled with low phonon group velocity, results in a low lattice thermal conductivity of & kappa;(l) = 0.5 W m(-1) K-1 at room temperature, along the cross-plane direction. Combining excellent electronic transport properties and low & kappa;(l), p-type Mg3Si2Te6 achieves figure-of-merit (zT) values greater than 1 at temperatures above 600 K. Specifically, a zT of 2.0 is found at 900 K along the cross-plane direction. Our findings highlight the importance of structural complexity and chemical bonding in electronic and phonon transport, providing guiding insights for further design of Si-based thermoelectrics.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	001041124900001	Publication Date	2023-07-26
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2050-7526; 2050-7534	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor	6.4	Times cited		Open Access	Not_Open_Access
	Notes				Approved	Most recent IF: 6.4; 2023 IF: 5.256
	Call Number	UA @ admin @ c:irua:198296			Serial	8821
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	Author	Drăgan, A.-M.; Feier, B.G.; Tertis, M.; Bodoki, E.; Truta, F.; Stefan, M.-G.; Kiss, B.; Van Durme, F.; De Wael, K.; Oprean, R.; Cristea, C.
	Title	Forensic analysis of synthetic cathinones on nanomaterials-based platforms : chemometric-assisted voltametric and UPLC-MS/MS investigation			Type	A1 Journal article
	Year	2023	Publication	Nanomaterials	Abbreviated Journal
	Volume	13	Issue	17	Pages	2393-19
	Keywords	A1 Journal article; Engineering sciences. Technology; Antwerp Electrochemical and Analytical Sciences Lab (A-Sense Lab)
	Abstract	Synthetic cathinones (SCs) are a group of new psychoactive substances often referred to as “legal highs” or “bath salts”, being characterized by a dynamic change, new compounds continuously emerging on the market. This creates a lack of fast screening tests, making SCs a constant concern for law enforcement agencies. Herein, we present a fast and simple method for the detection of four SCs (alpha-pyrrolidinovalerophenone, N-ethylhexedrone, 4-chloroethcathinone, and 3-chloromethcathinone) based on their electrochemical profiles in a decentralized manner. In this regard, the voltametric characterization of the SCs was performed by cyclic and square wave voltammetry. The elucidation of the SCs redox pathways was successfully achieved using liquid chromatography coupled to (tandem) mass spectrometry. For the rational identification of the ideal experimental conditions, chemometric data processing was employed, considering two critical qualitative and quantitative variables: the type of the electrochemical platform and the pH of the electrolyte. The analytical figures of merit were determined on standard working solutions using the optimized method, which exhibited wide linear ranges and LODs suitable for confiscated sample screening. Finally, the performance of the method was evaluated on real confiscated samples, the resulting validation parameters being similar to those obtained with another portable device (i.e., Raman spectrometer).
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	001061205100001	Publication Date	2023-08-23
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2079-4991	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor	5.3	Times cited		Open Access	OpenAccess
	Notes				Approved	Most recent IF: 5.3; 2023 IF: 3.553
	Call Number	UA @ admin @ c:irua:199221			Serial	8869
Permanent link to this record



	Author	Scandura, G.; Eid, S.; Alnajjar, A.A.; Paul, T.; Karanikolos, G.N.; Shetty, D.; Omer, K.; Alqerem, R.; Juma, A.; Wang, H.; Arafat, H.A.; Dumee, L.F.
	Title	Photo-responsive metal-organic frameworks – design strategies and emerging applications in photocatalysis and adsorption			Type	A1 Journal article
	Year	2023	Publication	Materials Advances	Abbreviated Journal
	Volume	4	Issue	5	Pages	1258-1285
	Keywords	A1 Journal article; Sustainable Energy, Air and Water Technology (DuEL)
	Abstract	Stimuli-responsive metal-organic frameworks (MOFs) are highly versatile porous materials with the ability to respond to different external stimuli, including temperature, pressure, pH, and light. The MOF properties can switch reversibly under specific light irradiation, opening the doors to various applications. This review focuses on design strategies to obtain photo-responsive MOFs, namely (i) encapsulation of photo-switchable molecules as guests in MOF porous structures, (ii) fabrication of MOF composites, (iii) post-synthesis modification, and (iv) synthesis of MOFs with photo-responsive ligands. The most recent reports from the literature are herein reviewed and analyzed in terms of material chemistry and performance. Comparisons between the different strategies are performed and future challenges are discussed. The critical aspect of the fatigue of photo-responsive MOFs applied for prolonged cycling of irradiation is also discussed.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000938241000001	Publication Date	2023-02-24
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN		ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor		Times cited		Open Access	OpenAccess
	Notes				Approved	Most recent IF: NA
	Call Number	UA @ admin @ c:irua:199418			Serial	8913
Permanent link to this record



	Author	Hofer, C.; Mustonen, K.; Skakalova, V.; Pennycook, T.J.
	Title	Picometer-precision few-tilt ptychotomography of 2D materials			Type	A1 Journal article
	Year	2023	Publication	2D materials	Abbreviated Journal
	Volume	10	Issue	3	Pages	035029-7
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	From ripples to defects, edges and grain boundaries, the 3D atomic structure of 2D materials is critical to their properties. However the damage inflicted by conventional 3D analysis precludes its use with fragile 2D materials, particularly for the analysis of local defects. Here we dramatically increase the potential for precise local 3D atomic structure analysis of 2D materials, with both greatly improved dose efficiency and sensitivity to light elements. We demonstrate light atoms can now be located in complex 2D materials with picometer precision at doses 30 times lower than previously possible. Moreover we demonstrate this using WS2, in which the light atoms are practically invisible to conventional methods at low doses. The key advance is combining the concept of few tilt tomography with highly dose efficient ptychography in scanning transmission electron microscopy. We further demonstrate the method experimentally with the even more challenging and newly discovered 2D CuI, leveraging a new extremely high temporal resolution camera.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	001013151600001	Publication Date	2023-06-12
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2053-1583	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	5.5	Times cited		Open Access	OpenAccess
	Notes				Approved	Most recent IF: 5.5; 2023 IF: 6.937
	Call Number	UA @ admin @ c:irua:197809			Serial	8915
Permanent link to this record



	Author	Gheysen, J.; Kashiwar, A.; Idrissi, H.; Villanova, J.; Simar, A.
	Title	Suppressing hydrogen blistering in a magnesium-rich healable laser powder bed fusion aluminum alloy analyzed by in-situ high resolution techniques			Type	A1 Journal article
	Year	2023	Publication	Materials & design	Abbreviated Journal
	Volume	231	Issue		Pages	112024-11
	Keywords	A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
	Abstract	Hydrogen blistering, i.e. precipitation of supersaturated hydrogen at elevated temperatures, increases porosity during heat treatments in 4xxx series Al alloys manufactured by laser powder bed fusion (LPBF), as demonstrated by 3D X-ray nano-imaging in AlSi12. This paper proposes the design of a healable Al alloy to suppress hydrogen blistering and improve the damage management. The strategy consists of solute atoms diffusing towards nano-voids and precipitating on their surface, thereby filling the damage sites. A new healable Al alloy was thus developed and successfully manufactured by LPBF. 3D X-ray nano-imaging evidenced that the addition of Mg in 4xxx series Al alloys suppresses the hydrogen blistering. This is expectedly due to Mg in solid solution which increases the hydrogen solubility in the Al matrix and due to the healing of these hydrogen pores. Moreover, a significant healing of voids smaller than 500 nm diameter is observed. In-situ heating inside transmission electron microscopy pointed out that Al matrix diffuses inside the fractured Mg2Si particles, thereby demonstrating the healing ability of the new alloy. This has opened the doors to development of new healable Al alloys manufactured by LPBF as well as to new post-treatments to tailor mechanical properties and microstructure without hydrogen blistering.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	001055174900001	Publication Date	2023-05-20
	Series Editor		Series Title		Abbreviated Series Title
	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; 2023 IF: 4.364
	Call Number	UA @ admin @ c:irua:196536			Serial	8939
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	Author	Monico, L.; d'Acapito, F.; Cotte, M.; Janssens, K.; Romani, A.; Ricci, G.; Miliani, C.; Cartechini, L.
	Title	Total electron yield (TEY) detection mode Cr K-edge XANES spectroscopy as a direct method to probe the composition of the surface of darkened chrome yellow (PbCr1-xSxO4) and potassium chromate paints			Type	A1 Journal article
	Year	2023	Publication	Nuclear instruments and methods in physics research: B: beam interactions with materials and atoms	Abbreviated Journal
	Volume	539	Issue		Pages	141-147
	Keywords	A1 Journal article; Engineering sciences. Technology; Antwerp X-ray Imaging and Spectroscopy (AXIS)
	Abstract	The darkening of chromate-pigments, including chrome yellows (PbCr1-xSxO4), is a surface phenomenon affecting late 19th-early 20th c. paintings, such as those by Van Gogh. Exploring analytical strategies that contribute to a deep understanding of darkening is therefore significant for the long-term conservation of unique masterpieces. Here, we examined the capabilities of Cr K-edge XANES spectroscopy collected at the same time in X-ray fluorescence yield (XFY) and total electron yield (TEY) detection modes to selectively study the surface composition of darkened oil paint mock-ups composed of chrome yellow (PbCr0.2S0.8O4) or potassium chromate. By discussing advantages and drawbacks in using XFY/TEY modes in relation to XFY & mu;-XANES analysis from sectioned samples, we aim at assessing if TEY-XANES spectroscopy: (i) is a selective surface method to determine the abundance of different Cr-species from paint fragments; (ii) can contribute to optimize the analytical strategy by limiting time consuming sample preparation procedures; (iii) can decrease the probability of radiation damage.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	001041485400001	Publication Date	2023-04-10
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0168-583x	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	1.3	Times cited		Open Access	OpenAccess
	Notes				Approved	Most recent IF: 1.3; 2023 IF: 1.109
	Call Number	UA @ admin @ c:irua:198427			Serial	8944
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	Author	Soenen, M.; Milošević, M.V.
	Title	Tunable magnon topology in monolayer CrI₃ under external stimuli			Type	A1 Journal article
	Year	2023	Publication	Physical review materials	Abbreviated Journal
	Volume	7	Issue	8	Pages	084402-84409
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Two-dimensional (2D) honeycomb ferromagnets, such as monolayer chromium trihalides, are predicted to behave as topological magnon insulators, characterized by an insulating bulk and topologically protected edge states, giving rise to a thermal magnon Hall effect. Here we report the behavior of the topological magnons in monolayer CrI3 under external stimuli, including biaxial and uniaxial strain, electric gating, as well as in-plane and out-of-plane magnetic field, revealing that one can thereby tailor the magnetic states as well as the size and the topology of the magnonic bandgap. These findings broaden the perspective of using 2D magnetic materials to design topological magnonic devices.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	001052941600003	Publication Date	2023-08-08
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2475-9953	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor	3.4	Times cited		Open Access	OpenAccess
	Notes				Approved	Most recent IF: 3.4; 2023 IF: NA
	Call Number	UA @ admin @ c:irua:199201			Serial	8947
Permanent link to this record



	Author	Reyntjens, P.; Van de Put, M.; Vandenberghe, W.G.; Sorée, B.
	Title	Ultrascaled graphene-capped interconnects : a quantum mechanical study			Type	P1 Proceeding
	Year	2023	Publication	Proceedings of the IEEE ... International Interconnect Technology Conference T2 – IEEE International Interconnect Technology Conference (IITC) / IEEE, Materials for Advanced Metallization Conference (MAM), MAY 22-25, 2023, Dresden, Germany	Abbreviated Journal
	Volume		Issue		Pages	1-3
	Keywords	P1 Proceeding; Condensed Matter Theory (CMT)
	Abstract	In this theoretical study, we assess the impact of a graphene capping layer on the resistivity of defective, extremely scaled interconnects. We investigate the effect of graphene capping on the electronic transport in ultrascaled interconnects, in the presence of grain boundary defects in the metal layer. We compare the results obtained using our quantum mechanical model to a simple parallel-conductor model and find that the parallel-conductor model does not capture the effect of the graphene cap correctly. At 0.5 nm metal thickness, the parallel-conductor model underestimates the conductivity by 3.0% to 4.0% for single-sided and double sided graphene capping, respectively.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	001027381700006	Publication Date	2023-06-24
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	979-83-503-1097-9	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor		Times cited		Open Access	Not_Open_Access
	Notes				Approved	Most recent IF: NA
	Call Number	UA @ admin @ c:irua:198343			Serial	8949
Permanent link to this record



	Author	Hassani, N.; Yagmurcukardes, M.; Peeters, F.M.; Neek-Amal, M.
	Title	Chlorinated phosphorene for energy application			Type	A1 Journal article
	Year	2024	Publication	Computational materials science	Abbreviated Journal
	Volume	231	Issue		Pages	112625-112628
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	The influence of decoration with impurities and the composition dependent band gap in 2D materials has been the subject of debate for a long time. Here, by using Density Functional Theory (DFT) calculations, we systematically disclose physical properties of chlorinated phosphorene having the stoichiometry of PmCln. By analyzing the adsorption energy, charge density, migration energy barrier, structural, vibrational, and electronic properties of chlorinated phosphorene, we found that (I) the Cl-P bonds are strong with binding energy Eb =-1.61 eV, decreases with increasing n. (II) Cl atoms on phosphorene have anionic feature, (III) the migration path of Cl on phosphorene is anisotropic with an energy barrier of 0.38 eV, (IV) the phonon band dispersion reveal that chlorinated phosphorenes are stable when r <= 0.25 where r = m/n, (V) chlorinated phosphorenes is found to be a photonic crystal in the frequency range of 280 cm-1 to 325 cm-1, (VI) electronic band structure of chlorinated phosphorenes exhibits quasi-flat bands emerging around the Fermi level with widths in the range of 22 meV to 580 meV, and (VII) Cl adsorption causes a semiconducting to metallic/semi-metallic transition which makes it suitable for application as an electroactive material. To elucidate this application, we investigated the change in binding energy (Eb), specific capacity, and open-circuit voltage as a function of the density of adsorbed Cl. The theoretical storage capacity of the chlorinated phosphorene is found to be 168.19 mA h g-1with a large average voltage (similar to 2.08 V) which is ideal number as a cathode in chloride-ion batteries.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	001110003400001	Publication Date	2023-11-04
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0927-0256	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.3	Times cited		Open Access	Not_Open_Access
	Notes				Approved	Most recent IF: 3.3; 2024 IF: 2.292
	Call Number	UA @ admin @ c:irua:202125			Serial	9008
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	Author	Shevchenko, V.A.; Glazkova, I.S.; Novichkov, D.A.; Skvortsova, I.; V. Sobolev, A.; Abakumov, A.M.; Presniakov, I.A.; Drozhzhin, O.A.; V. Antipov, E.
	Title	Competition between the Ni and Fe redox in the O3-NaNi_1/3Fe_1/3Mn_1/3O₂ cathode material for Na-ion batteries			Type	A1 Journal article
	Year	2023	Publication	Chemistry of materials	Abbreviated Journal
	Volume	35	Issue	10	Pages	4015-4025
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	Sodium-ion batteries are attracting great attention due to their low cost and abundance of sodium. The O3-type NaNi1/3Fe1/3Mn1/3O2 layered oxide material is a promising candidate for positive electrodes (cathodes) in Na-ion batteries. However, its stable electrochemical performance is restricted by the upper voltage limit of 4.0 V (vs Na/Na+), which allows for reversibly removing 0.5-0.55 Na+ per formula unit, corresponding to the capacity of 120-130 mAh.g(-1). Further reduction of sodium content inevitably accelerates capacity degradation, and this issue calls for a detailed study of the redox reactions that accompany the electrochemical (de)intercalation of a large amount of sodium. Here, we present operando and ex situ studies using powder X-ray diffraction and X-ray absorption spectroscopy combined with Fe-57 Mossbauer spectroscopy. Our approach reveals the sequence of the redox transitions that occur during the charge and discharge of O3-NaNi1/3Fe1/3Mn1/3O2. Our data show that in addition to nickel and iron cations oxidizing to M+4, a part of iron transforms into the “3 + delta” state owing to the fast electron exchange Fe3+ + Fe4+ <-> Fe4+ + Fe3+. This process freezes upon cooling the material to 35 K, producing Fe4+ cations, some of which occupy tetrahedral positions.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000985970200001	Publication Date	2023-05-04
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0897-4756; 1520-5002	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	8.6	Times cited		Open Access
	Notes				Approved	Most recent IF: 8.6; 2023 IF: 9.466
	Call Number	UA @ admin @ c:irua:197352			Serial	9013
Permanent link to this record



	Author	Rakesh Roshan, S.C.; Yedukondalu, N.; Pandey, T.; Kunduru, L.; Muthaiah, R.; Rajaboina, R.K.; Ehm, L.; Parise, J.B.
	Title	Effect of atomic mass contrast on lattice thermal conductivity : a case study for alkali halides and alkaline-earth chalcogenides			Type	A1 Journal article
	Year	2023	Publication	ACS applied electronic materials	Abbreviated Journal
	Volume	5	Issue	11	Pages	5852-5863
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Lattice thermal conductivity (kappa(L)) is of great scientific interest for the development of efficient energy conversion technologies. Therefore, microscopic understanding of phonon transport is critically important for designing functional materials. In our previous study (Roshan et al., ACS Applied Energy Mater. 2021, 5, 882-896), anomalous kappa(L) trends were predicted for rocksalt alkaline-earth chalcogenides (AECs). In the present work, we extended it to alkali halides (AHs) and conducted a thorough investigation to explore the role of atomic mass contrast on lattice dynamics and phonon transport properties of 36 binary compounds (20 AHs + 16 AECs). The calculated spectral and cumulative kappa(L) reveal that low-lying optical phonon modes significantly boost kappa(L) alongside acoustic phonons in materials where the atomic mass ratio approaches unity and cophonocity nears zero. Phonon scattering rates are relatively low for materials with a mass ratio close to one, and the corresponding phonon lifetimes are higher, which enhances kappa(L). Phonon lifetimes play a critical role, outweighing phonon group velocities, in determining the anomalous trends in kappa(L) for both AHs and AECs. To further explore the role of atomic mass contrast in kappa(L), the effect of tensile lattice strain on phonon transport has also been investigated. Under tensile strain, both group velocities and phonon lifetimes decrease in the low frequency range, leading to a decrease in kappa(L). This work provides insights on how atomic mass contrast can tune the contribution of optical phonons to kappa(L) and its implications on scattering rates by either enhancing or suppressing kappa(L). These insights would aid in the selection of elements for designing new functional materials with and without atomic mass contrast to achieve relatively high and low kappa(L) values, respectively.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	001096792500001	Publication Date	2023-10-26
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2637-6113	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor		Times cited		Open Access
	Notes				Approved	Most recent IF: NA
	Call Number	UA @ admin @ c:irua:201198			Serial	9026
Permanent link to this record



	Author	Alvarado-Alvarado, A.A.; Smets, W.; Irga, P.; Denys, S.
	Title	Engineering green wall botanical biofiltration to abate indoor volatile organic compounds : a review on mechanisms, phyllosphere bioaugmentation, and modeling			Type	A1 Journal article
	Year	2024	Publication	Journal of hazardous materials	Abbreviated Journal
	Volume	465	Issue		Pages	133491-16
	Keywords	A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL)
	Abstract	Indoor air pollution affects the global population, especially in developed countries where people spend around 90% of their time indoors. The recent pandemic exacerbated the exposure by relying on indoor spaces and a teleworking lifestyle. VOCs are a group of indoor air pollutants with harmful effects on human health at low concentrations. It is widespread that plants can remove indoor VOCs. To this day, research has combined principles of phytoremediation, biofiltration, and bioremediation into a holistic and sustainable technology called botanical biofiltration. Overall, it is sustained that its main advantage is the capacity to break down and biodegrade pollutants using low energy input. This differs from traditional systems that transfer VOCs to another phase. Furthermore, it offers additional benefits like decreased indoor air health costs, enhanced work productivity, and well-being. However, many disparities exist within the field regarding the role of plants, substrate, and phyllosphere bacteria. Yet their role has been theorized; its stability is poorly known for an engineering approach. Previous research has not addressed the bioaugmentation of the phyllosphere to increase the performance, which could boost the system. Moreover, most experiments have studied passive potted plant systems at a lab scale using small chambers, making it difficult to extrapolate findings into tangible parameters to engineer the technology. Active systems are believed to be more efficient yet require more maintenance and knowledge expertise; besides, the impact of the active flow on the long term is not fully understood. Besides, modeling the system has been oversimplified, limiting the understanding and optimization. This review sheds light on the field’s gains and gaps, like concepts, experiments, and modeling. We believe that embracing a multidisciplinary approach encompassing experiments, multiphysics modeling, microbial community analysis, and coworking with the indoor air sector will enable the optimization of the technology and facilitate its adoption.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos		Publication Date	2024-01-11
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0304-3894	ISBN		Additional Links	UA library record
	Impact Factor	13.6	Times cited		Open Access	Not_Open_Access
	Notes				Approved	Most recent IF: 13.6; 2024 IF: 6.065
	Call Number	UA @ admin @ c:irua:202311			Serial	9030
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	Author	Watson, G.; Kummamuru, N.B.; Verbruggen, S.W.; Perreault, P.; Houlleberghs, M.; Martens, J.; Breynaert, E.; Van Der Voort, P.
	Title	Engineering of hollow periodic mesoporous organosilica nanorods for augmented hydrogen clathrate formation			Type	A1 Journal article
	Year	2023	Publication	Journal of materials chemistry A : materials for energy and sustainability	Abbreviated Journal
	Volume	11	Issue	47	Pages	26265-26276
	Keywords	A1 Journal article; Engineering sciences. Technology
	Abstract	Hydrogen (H2) storage, in the form of clathrate hydrates, has emerged as an attractive alternative to classical storage methods like compression or liquefaction. Nevertheless, the sluggish enclathration kinetics along with low gas storage capacities in bulk systems is currently impeding the progress of this technology. To this end, unstirred systems coupled with porous materials have been shown to tackle the aforementioned drawbacks. In line with this approach, the present study explores the use of hydrophobic periodic organosilica nanoparticles, later denoted as hollow ring-PMO (HRPMO), for H2 storage as clathrate hydrates under mild operating conditions (5.56 mol% THF, 7 MPa, and 265–273 K). The surface of the HRPMO nanoparticles was carefully decorated/functionalized with THF-like moieties, which are well-known promoter agents in clathrate formation when applied in classical, homogeneous systems. The study showed that, while the non-functionalized HRPMO can facilitate the formation of binary H2-THF clathrates, the incorporation of surface-bound promotor structures enhances this process. More intriguingly, tuning the concentration of these surface-bound promotor agents on the HRPMO led to a notable effect on solid-state H2 storage capacities. An increase of 3% in H2 storage capacity, equivalent to 0.26 wt%, along with a substantial increase of up to 28% in clathrate growth kinetics, was observed when an optimal loading of 0.14 mmol g−1 of promoter agent was integrated into the HRPMO framework. Overall, the findings from this study highlight that such tuning effects in the solid-state have the potential to significantly boost hydrate formation/growth kinetics and H2 storage capacities, thereby opening new avenues for the ongoing development of H2 clathrates in industrial applications.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	001108752600001	Publication Date	2023-11-24
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2050-7488; 2050-7496	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	11.9	Times cited		Open Access
	Notes				Approved	Most recent IF: 11.9; 2023 IF: 8.867
	Call Number	UA @ admin @ c:irua:201007			Serial	9031
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	Author	Kumar, M.; Sengupta, A.; Kummamuru, N.B.
	Title	Molecular simulations for carbon dioxide capture in silica slit pores			Type	A3 Journal article
	Year	2023	Publication	Materials Today: Proceedings	Abbreviated Journal
	Volume		Issue		Pages	1-9
	Keywords	A3 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL)
	Abstract	In present work, we have performed the Grand Canonical Monte Carlo (GCMC) simulations to quantify CO2 capture inside porous silica at high operating temperatures of 673.15 K and 873.15 K; and over a operating pressure range of 500 kPa – 4000 kPa that are methane steam reforming process parameters. Related chemical potential values at these thermodynamic conditions are obtained from the bulk phase simulations in the Canonical ensemble in conjunction with Widom’s insertion technique, where the CO2 has been accurately represented by TraPPE force field. Present structure of the porous silica is a single slit pore geometry of various heights (H = 20 Å, 31.6 Å, 63.2 Å and 126.5 Å), dimensions in which possible vapour-liquid equilibria for generic square well fluids has been reported in literature. Estimation of the pore-fluid interactions show a higher interaction between silica pore and adsorbed CO2 compared to the reported pore-fluid interactions between homogeneous carbon slit pore and adsorbed CO2; thus resulting in an enhancement of adsorption inside silica pores of H = 20 Å and H = 126.5 Å, which are respectively 3.5 times and 1.5 times higher than that in homogeneous carbon slit pores of same dimensions and at 673.15 K and 500 kPa. Estimated local density plots indicate the presence of structured layers due to more molecular packing, which confirms possible liquid-like and vapour-like phase coexistence of the supercritical bulk phase CO2 under confinement.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos		Publication Date	2023-05-06
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2214-7853	ISBN		Additional Links	UA library record
	Impact Factor		Times cited		Open Access
	Notes				Approved	Most recent IF: NA
	Call Number	UA @ admin @ c:irua:200944			Serial	9058
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	Author	Kashiwar, A.; Arseenko, M.; Simar, A.; Idrissi, H.
	Title	On the role of microstructural defects on precipitation, damage, and healing behavior in a novel Al-0.5Mg2Si alloy			Type	A1 Journal article
	Year	2024	Publication	Materials & design	Abbreviated Journal
	Volume	239	Issue		Pages	112765-112769
	Keywords	A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
	Abstract	A recently developed healable Al-Mg2Si designed by the programmed damage and repair (PDR) strategy is studied considering the role microstructural defects play on precipitation, damage, and healing. The alloy incorporates sacrificial Mg2Si particles that precipitate after friction stir processing (FSP). They act as damage localization sites and are healable based on the solid-state diffusion of Al-matrix. A combination of different transmission electron microscopy (TEM) imaging techniques enabled the visualization and quantification of various crystallographic defects and the spatial distribution of Mg2Si precipitates. Intragrain nucleation is found to be the dominant mechanism for precipitation during FSP whereas grain boundaries and subgrain boundaries mainly lead to coarsening of the precipitates. The statistical and spatial analyses of the damaged particles have shown particle fracture as the dominant damage mechanism which is strongly dependent on the size and aspect ratio of the particles whereas the damage was not found to depend on the location of the precipitates within the matrix. The damaged particles are associated with dislocations accumulated around them. The interplay of these dislocations is directly visualized during healing based on in situ TEM heating which revealed recovery in the matrix as an operative mechanism during the diffusion healing of the PDR alloy.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	001194110200001	Publication Date	2024-02-17
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0264-1275; 1873-4197	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor	8.4	Times cited		Open Access	Not_Open_Access
	Notes				Approved	Most recent IF: 8.4; 2024 IF: 4.364
	Call Number	UA @ admin @ c:irua:203298			Serial	9068
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	Author	Li, H.; Pandey, T.; Jiang, Y.; Gu, X.; Lindsay, L.; Koh, Y.K.
	Title	Origins of heat transport anisotropy in MoTe₂ and other bulk van der Waals materials			Type	A1 Journal article
	Year	2023	Publication	Materials Today Physics	Abbreviated Journal
	Volume	37	Issue		Pages	101196-101198
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Knowledge of how heat flows anisotropically in van der Waals (vdW) materials is crucial for thermal management of emerging 2D materials devices and design of novel anisotropic thermoelectric materials. Despite the importance, anisotropic heat transport in vdW materials is yet to be systematically studied and is often presumably attributed to anisotropic speeds of sound in vdW materials due to soft interlayer bonding relative to covalent in-plane networks of atoms. In this work, we investigate the origins of the anisotropic heat transport in vdW materials, through time-domain thermoreflectance (TDTR) measurements and first-principles calculations of anisotropic thermal conductivity of three different phases of MoTe2. MoTe2 is ideal for the study due to its weak anisotropy in the speeds of sound. We find that even when the speeds of sound are roughly isotropic, the measured thermal conductivity of MoTe2 along the c-axis is 5-8 times lower than that along the in-plane axes. We derive meaningful characteristic heat capacity, phonon group velocity, and relaxation times from our first principles calculations for selected vdW materials (MoTe2, BP, h-BN, and MoS2), to assess the contributions of these factors to the anisotropic heat transport. Interestingly, we find that the main contributor to the heat transport anisotropy in vdW materials is anisotropy in heat capacity of the dominant heat-carrying phonon modes in different directions, which originates from anisotropic optical phonon dispersion and disparity in the frequency of heat-carrying phonons in different directions. The discrepancy in frequency of the heat-carrying phonons also leads to similar to 2 times larger average relaxation times in the cross-plane direction, and partially explains the apparent dependence of the anisotropic heat transport on the anisotropic speeds of sound. This work provides insight into understanding of the anisotropic heat transport in vdW materials.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	001093005700001	Publication Date	2023-08-09
	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
	Notes				Approved	Most recent IF: 11.5; 2023 IF: NA
	Call Number	UA @ admin @ c:irua:201295			Serial	9070
Permanent link to this record



	Author	Souza, J.C.B.; Vizarim, N.P.; Reichhardt, C.J.O.; Reichhardt, C.; Venegas, P.A.
	Title	Soliton motion induced along ferromagnetic skyrmion chains in chiral thin nanotracks			Type	A1 Journal article
	Year	2023	Publication	Journal of magnetism and magnetic materials	Abbreviated Journal
	Volume	587	Issue		Pages	171280-171289
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Using atomistic magnetic simulations we investigate the soliton motion along a pinned skyrmion chain containing an interstitial skyrmion. We find that the soliton can exhibit stable motion along the chain without a skyrmion Hall effect for an extended range of drives. Under a constant drive the solitons have a constant velocity. We also measure the skyrmion velocity-current curves and identify the signatures of different phases including a pinned phase, stable soliton motion, and quasi-free motion at higher drives where all of the skyrmions depin from the pinning centers and move along the rigid wall. In the quasi-free motion regime, the velocity is oscillatory due to the motion of the skyrmions over the pinning sites. For increasing pinning strength, the onset of soliton motion shifts to higher values of current density. We also find that for stronger pinning, the characteristic velocity-current shape is affected by the annihilation of single or multiple skyrmions in the drive interval over which the soliton motion occurs. Our results indicate that stable skyrmion soliton motion is possible and that the solitons could be used as information carriers instead of the skyrmions themselves for technological applications.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	001086712600001	Publication Date	2023-09-21
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0304-8853	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor	2.7	Times cited		Open Access
	Notes				Approved	Most recent IF: 2.7; 2023 IF: 2.63
	Call Number	UA @ admin @ c:irua:201139			Serial	9095
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	Author	Xiao, H.; Zhang, Z.; Xu, W.; Wang, Q.; Xiao, Y.; Ding, L.; Huang, J.; Li, H.; He, B.; Peeters, F.M.
	Title	Terahertz optoelectronic properties of synthetic single crystal diamond			Type	A1 Journal article
	Year	2023	Publication	Diamond and related materials	Abbreviated Journal
	Volume	139	Issue		Pages	110266-110268
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	A systematic investigation is undertaken for studying the optoelectronic properties of single crystal diamond (SCD) grown by microwave plasma chemical vapor deposition (MPCVD). It is indicated that, without intentional doping and surface treatment during the sample growth, the terahertz (THz) optical conduction in SCD is mainly affected by surface H-terminations, -OH-, O- and N-based functional groups. By using THz time-domain spectroscopy (TDS), we measure the transmittance, the complex dielectric constant and optical conductivity σ(ω) of SCD. We find that SCD does not show typical semiconductor characteristics in THz regime, where σ(ω) cannot be described rightly by the conventional Drude formula. Via fitting the real and imaginary parts of σ(ω) to the Drude-Smith formula, the ratio of the average carrier density to the effective electron mass γ = ne/m*, the electronic relaxation time τ and the electronic backscattering or localization factor can be determined optically. The temperature dependence of these parameters is examined. From the temperature dependence of γ, a metallic to semiconductor transition is observed at about T = 10 K. The temperature dependence of τ is mainly induced by electron coupling with acoustic-phonons and there is a significant effect of photon-induced electron backscattering or localization in SCD. This work demonstrates that THz TDS is a powerful technique in studying SCD which contains H-, N- and O-based bonds and has low electron density and high dc resistivity. The results obtained from this study can benefit us to gain an in-depth understanding of SCD and may provide new guidance for the application of SCD as electronic, optical and optoelectronic materials.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos		Publication Date	2023-08-02
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0925-9635	ISBN		Additional Links	UA library record
	Impact Factor	4.1	Times cited		Open Access
	Notes				Approved	Most recent IF: 4.1; 2023 IF: 2.561
	Call Number	UA @ admin @ c:irua:200920			Serial	9103
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	Author	Yang, C.-Q.; Yin, Z.-W.; Li, W.; Cui, W.-J.; Zhou, X.-G.; Wang, L.-D.; Zhi, R.; Xu, Y.-Y.; Tao, Z.-W.; Sang, X.; Cheng, Y.-B.; Van Tendeloo, G.; Hu, Z.-Y.; Su, B.-L.
	Title	Atomically deciphering the phase segregation in mixed halide perovskite			Type	A1 Journal article
	Year	2024	Publication	Advanced functional materials	Abbreviated Journal
	Volume		Issue		Pages	1-10
	Keywords	A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
	Abstract	Mixed-halide perovskites show promising applications in tandem solar cells owing to their adjustable bandgap. One major obstacle to their commercialization is halide phase segregation, which results in large open-circuit voltage deficiency and J-V hysteresis. However, the ambiguous interplay between structural origin and phase segregation often results in aimless and unspecific optimization strategies for the device's performance and stability. An atomic scale is directly figured out the abundant Ruddlesden-Popper anti-phase boundaries (RP-APBs) within a CsPbIBr2 polycrystalline film and revealed that phase segregation predominantly occurs at RP-APB-enriched interfaces due to the defect-mediated lattice strain. By compensating their structural lead halide, such RP-APBs are eliminated, and the decreasing of strain can be observed, resulting in the suppression of halide phase segregation. The present work provides the deciphering to precisely regulate the perovskite atomic structure for achieving photo-stable mixed halide wide-bandgap perovskites of high-efficiency tandem solar cell commercial applications. The phase segregation in mixed halide perovskite film predominantly occurs at Ruddlesden-Popper anti-phase boundaries (RP-APBs)-enriched interfaces due to the defect-mediated lattice strain. The RP-APBs defects can be eliminated by compensating for their structural lead halide deficiency, resulting in the suppression of halide phase segregation. image
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	001200673300001	Publication Date	2024-04-12
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1616-301x	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor		Times cited		Open Access
	Notes				Approved	no
	Call Number	UA @ admin @ c:irua:205509			Serial	9134
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	Author	Blagojević, J.; Mijin, S.D.; Bekaert, J.; Opačić, M.; Liu, Y.; Milošević, M.V.; Petrović, C.; Popović, Z.V.; Lazarević, N.
	Title	Competition of disorder and electron-phonon coupling in 2H-TaSe_2-xS_x (0≤x≤2) as evidenced by Raman spectroscopy			Type	A1 Journal article
	Year	2024	Publication	Physical review materials	Abbreviated Journal
	Volume	8	Issue	2	Pages	024004-24008
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	The vibrational properties of 2H-TaSe<sub>2-x</sub>S<sub>x</sub> (0≤x≤2) single crystals were probed using Raman spectroscopy and density functional theory calculations. The end members revealed two out of four symmetry-predicted Raman active modes, together with the pronounced two-phonon structure, attributable to the enhanced electron-phonon coupling. Additional peaks become observable due to crystallographic disorder for the doped samples. The evolution of the E<sub>2</sub>g<sup>2</sup> mode Fano parameter reveals that the disorder has a weak impact on electron-phonon coupling, which is also supported by the persistence of two-phonon structure in doped samples. As such, this research provides thorough insights into the lattice properties, the effects of crystallographic disorder on Raman spectra, and the interplay of this disorder with the electron-phonon coupling in 2H-TaSe<sub>2-x</sub>S<sub>x</sub> compounds.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	001171649400004	Publication Date	2024-02-21
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2475-9953	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor		Times cited		Open Access
	Notes				Approved	no
	Call Number	UA @ admin @ c:irua:204404			Serial	9141
Permanent link to this record



	Author	Wu, X.; Ding, J.; Cui, W.; Lin, W.; Xue, Z.; Yang, Z.; Liu, J.; Nie, X.; Zhu, W.; Van Tendeloo, G.; Sang, X.
	Title	Enhanced electrical properties of Bi_2-xSb_xTe₃ nanoflake thin films through interface engineering			Type	A1 Journal article
	Year	2024	Publication	Energy & environment materials	Abbreviated Journal
	Volume		Issue		Pages	e12755-8
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	The structure-property relationship at interfaces is difficult to probe for thermoelectric materials with a complex interfacial microstructure. Designing thermoelectric materials with a simple, structurally-uniform interface provides a facile way to understand how these interfaces influence the transport properties. Here, we synthesized Bi2-xSbxTe3 (x = 0, 0.1, 0.2, 0.4) nanoflakes using a hydrothermal method, and prepared Bi2-xSbxTe3 thin films with predominantly (0001) interfaces by stacking the nanoflakes through spin coating. The influence of the annealing temperature and Sb content on the (0001) interface structure was systematically investigated at atomic scale using aberration-corrected scanning transmission electron microscopy. Annealing and Sb doping facilitate atom diffusion and migration between adjacent nanoflakes along the (0001) interface. As such it enhances interfacial connectivity and improves the electrical transport properties. Interfac reactions create new interfaces that increase the scattering and the Seebeck coefficient. Due to the simultaneous optimization of electrical conductivity and Seebeck coefficient, the maximum power factor of the Bi1.8Sb0.2Te3 nanoflake films reaches 1.72 mW m(-1) K-2, which is 43% higher than that of a pure Bi2Te3 thin film.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	001204495900001	Publication Date	2024-04-18
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN		ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor		Times cited		Open Access
	Notes				Approved	no
	Call Number	UA @ admin @ c:irua:205438			Serial	9148
Permanent link to this record



	Author	Xu, H.; Li, H.; Gauquelin, N.; Chen, X.; Wu, W.-F.; Zhao, Y.; Si, L.; Tian, D.; Li, L.; Gan, Y.; Qi, S.; Li, M.; Hu, F.; Sun, J.; Jannis, D.; Yu, P.; Chen, G.; Zhong, Z.; Radovic, M.; Verbeeck, J.; Chen, Y.; Shen, B.
	Title	Giant tunability of Rashba splitting at cation-exchanged polar oxide interfaces by selective orbital hybridization			Type	A1 Journal article
	Year	2024	Publication	Advanced materials	Abbreviated Journal
	Volume		Issue		Pages
	Keywords	A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
	Abstract	The 2D electron gas (2DEG) at oxide interfaces exhibits extraordinary properties, such as 2D superconductivity and ferromagnetism, coupled to strongly correlated electrons in narrow d-bands. In particular, 2DEGs in KTaO3 (KTO) with 5d t2g orbitals exhibit larger atomic spin-orbit coupling and crystal-facet-dependent superconductivity absent for 3d 2DEGs in SrTiO3 (STO). Herein, by tracing the interfacial chemistry, weak anti-localization magneto-transport behavior, and electronic structures of (001), (110), and (111) KTO 2DEGs, unambiguously cation exchange across KTO interfaces is discovered. Therefore, the origin of the 2DEGs at KTO-based interfaces is dramatically different from the electronic reconstruction observed at STO interfaces. More importantly, as the interface polarization grows with the higher order planes in the KTO case, the Rashba spin splitting becomes maximal for the superconducting (111) interfaces approximately twice that of the (001) interface. The larger Rashba spin splitting couples strongly to the asymmetric chiral texture of the orbital angular moment, and results mainly from the enhanced inter-orbital hopping of the t2g bands and more localized wave functions. This finding has profound implications for the search for topological superconductors, as well as the realization of efficient spin-charge interconversion for low-power spin-orbitronics based on (110) and (111) KTO interfaces. An unambiguous cation exchange is discovered across the interfaces of (001), (110), and (111) KTaO3 2D electron gases fabricated at room temperature. Remarkably, the (111) interfaces with the highest superconducting transition temperature also turn out to show the strongest electron-phonon interaction and the largest Rashba spin splitting. image
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	001219658400001	Publication Date	2024-03-13
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0935-9648	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor		Times cited		Open Access
	Notes				Approved	no
	Call Number	UA @ admin @ c:irua:206037			Serial	9152
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	Author	Yorulmaz, U.; Šabani, D.; Sevik, C.; Milošević, M.V.
	Title	Goodenough-Kanamori-Anderson high-temperature ferromagnetism in tetragonal transition-metal xenes			Type	A1 Journal article
	Year	2024	Publication	2D materials	Abbreviated Journal
	Volume	11	Issue	3	Pages	035013-10
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Seminal Goodenough-Kanamori-Anderson (GKA) rules provide an inceptive understanding of the superexchange interaction of two magnetic metal ions bridged with an anion, and suggest fostered ferromagnetic interaction for orthogonal bridging bonds. However, there are no examples of two-dimensional (2D) materials with structure that optimizes the GKA arguments towards enhanced ferromagnetism and its critical temperature. Here we reveal that an ideally planar GKA ferromagnetism is indeed stable in selected tetragonal transition-metal xenes (tTMXs), with Curie temperature above 300 K found in CrC and MnC. We provide the general orbitally-resolved analysis of magnetic interactions that supports the claims and sheds light at the mechanisms dominating the magnetic exchange process in these structures. Furthermore, we propose the set of three GKA-like rules that will guarantee room temperature ferromagetnism. With recent advent of epitaxially-grown tetragonal 2D materials, our findings earmark tTMXs for facilitated spintronic and magnonic applications, or as a desirable magnetic constituent of functional 2D heterostructures.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	001208053200001	Publication Date	2024-04-12
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2053-1583	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor		Times cited		Open Access
	Notes				Approved	no
	Call Number	UA @ admin @ c:irua:205464			Serial	9153
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	Author	Wang, G.; Xie, C.; Wang, H.; Li, Q.; Xia, F.; Zeng, W.; Peng, H.; Van Tendeloo, G.; Tan, G.; Tian, J.; Wu, J.
	Title	Mitigated oxygen loss in lithium-rich manganese-based cathode enabled by strong Zr-O affinity			Type	A1 Journal article
	Year	2024	Publication	Advanced functional materials	Abbreviated Journal
	Volume		Issue		Pages	2313672
	Keywords	A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
	Abstract	Oxygen loss is a serious problem of lithium-rich layered oxide (LLO) cathodes, as the high capacity of LLO relies on reversible oxygen redox. Oxygen release can occur at the surface leading to the formation of spinel or rock salt structures. Also, the lattice oxygen will usually become unstable after long cycling, which remains a major roadblock in the application of LLO. Here, it is shown that Zr doping is an effective strategy to retain lattice oxygen in LLO due to the high affinity between Zr and O. A simple sol-gel method is used to dope Zr4+ into the LLOs to adjust the local electronic structure and inhibit the diffusion of oxygen anions to the surface during cycling. Compared with untreated LLOs, LLO-Zr cathodes exhibit a higher cycling stability, with 94% capacity retention after 100 cycles at 0.4 C, up to 223 mAh g-1 at 1 C, and 88% capacity retention after 300 cycles. Theoretical calculations show that due to the strong Zr-O covalent bonding, the formation energy of oxygen vacancies has effectively increased and the loss of lattice oxygen under high voltage can be suppressed. This study provides a simple method for developing high-capacity and cyclability Li-rich cathode materials for lithium-ion batteries. Oxygen release can occur at the cathode surface leading to the formation of spinel or rock salt structures. Here, it is shown that Zr doping is an effective strategy to retain lattice oxygen in lithium-rich layered oxides (LLO) due to the high affinity between Zr and O. LLO-Zr exhibit higher cycling stability, with 88% capacity retention after 300 cycles at 1 C. image
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	001159843800001	Publication Date	2024-02-10
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1616-301x	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor		Times cited		Open Access
	Notes				Approved	no
	Call Number	UA @ admin @ c:irua:203812			Serial	9161
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	Author	Joy, R.M.; Pobedinskas, P.; Bourgeois, E.; Chakraborty, T.; Goerlitz, J.; Herrmann, D.; Noel, C.; Heupel, J.; Jannis, D.; Gauquelin, N.; D'Haen, J.; Verbeeck, J.; Popov, C.; Houssiau, L.; Becher, C.; Nesladek, M.; Haenen, K.
	Title	Photoluminescence of germanium-vacancy centers in nanocrystalline diamond films : implications for quantum sensing applications			Type	A1 Journal article
	Year	2024	Publication	ACS applied nano materials	Abbreviated Journal
	Volume	7	Issue	4	Pages	3873-3884
	Keywords	A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
	Abstract	Point defects in diamond, promising candidates for nanoscale pressure- and temperature-sensing applications, are potentially scalable in polycrystalline diamond fabricated using the microwave plasma-enhanced chemical vapor deposition (MW PE CVD) technique. However, this approach introduces residual stress in the diamond films, leading to variations in the characteristic zero phonon line (ZPL) of the point defect in diamond. Here, we report the effect of residual stress on germanium-vacancy (GeV) centers in MW PE CVD nanocrystalline diamond (NCD) films fabricated using single crystal Ge as the substrate and solid dopant source. GeV ensemble formation indicated by the zero phonon line (ZPL) at similar to 602 nm is confirmed by room temperature (RT) photoluminescence (PL) measurements. PL mapping results show spatial nonuniformity in GeV formation along with other defects, including silicon-vacancy centers in the diamond films. The residual stress in NCD results in shifts in the PL peak positions. By estimating a stress shift coefficient of (2.9 +/- 0.9) nm/GPa, the GeV PL peak position in the NCD film is determined to be between 598.7 and 603.2 nm. A larger ground state splitting due to the strain on a GeV-incorporated NCD pillar at a low temperature (10 K) is also reported. We also report the observation of intense ZPLs at RT that in some cases could be related to low Ge concentration and the surrounding crystalline environment. In addition, we also observe thicker microcrystalline diamond (MCD) films delaminate from the Ge substrate due to film residual stress and graphitic phase at the diamond/Ge substrate interface (confirmed by electron energy loss spectroscopy). Using this approach, a free-standing color center incorporated MCD film with dimensions up to 1 x 1 cm(2) is fabricated. Qualitative analysis using time-of-flight secondary ion mass spectroscopy reveals the presence of impurities, including Ge and silicon, in the MCD film. Our experimental results will provide insights into the scalability of GeV fabrication using the MW PE CVD technique and effectively implement NCD-based nanoscale-sensing applications.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	001164609600001	Publication Date	2024-02-15
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2574-0970	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor		Times cited		Open Access
	Notes				Approved	no
	Call Number	UA @ admin @ c:irua:204826			Serial	9164
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	Author	Tiwari, S.; Van de Put, M.; Sorée, B.; Hinkle, C.; Vandenberghe, W.G.
	Title	Reduction of magnetic interaction due to clustering in doped transition-metal dichalcogenides : a case study of Mn-, V-, and Fe-doped WSe₂			Type	A1 Journal article
	Year	2024	Publication	ACS applied materials and interfaces	Abbreviated Journal
	Volume	16	Issue	4	Pages	4991-4998
	Keywords	A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
	Abstract	Using Hubbard-U-corrected density functional theory calculations, lattice Monte Carlo simulations, and spin Monte Carlo simulations, we investigate the impact of dopant clustering on the magnetic properties of WSe2 doped with period four transition metals. We use manganese (Mn) and iron (Fe) as candidate n-type dopants and vanadium (V) as the candidate p-type dopant, substituting the tungsten (W) atom in WSe2. Specifically, we determine the strength of the exchange interaction in Fe-, Mn-, and V-doped WSe2 in the presence of clustering. We show that the clusters of dopants are energetically more stable than discretely doped systems. Further, we show that in the presence of dopant clustering, the magnetic exchange interaction significantly reduces because the magnetic order in clustered WSe2 becomes more itinerant. Finally, we show that the clustering of the dopant atoms has a detrimental effect on the magnetic interaction, and to obtain an optimal Curie temperature, it is important to control the distribution of the dopant atoms.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	001155511900001	Publication Date	2024-01-18
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1944-8244	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor		Times cited		Open Access
	Notes				Approved	no
	Call Number	UA @ admin @ c:irua:203830			Serial	9169
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	Author	Arisnabarreta, N.; Hao, Y.; Jin, E.; Salame, A.; Muellen, K.; Robert, M.; Lazzaroni, R.; Van Aert, S.; Mali, K.S.; De Feyter, S.
	Title	Single-layered imine-linked porphyrin-based two-dimensional covalent organic frameworks targeting CO₂ reduction			Type	A1 Journal article
	Year	2024	Publication	Advanced energy materials	Abbreviated Journal
	Volume		Issue		Pages
	Keywords	A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
	Abstract	The reduction of carbon dioxide (CO2) using porphyrin-containing 2D covalent organic frameworks (2D-COFs) catalysts is widely explored nowadays. While these framework materials are normally fabricated as powders followed by their uncontrolled surface heterogenization or directly grown as thin films (thickness >200 nm), very little is known about the performance of substrate-supported single-layered (approximate to 0.5 nm thickness) 2D-COFs films (s2D-COFs) due to its highly challenging synthesis and characterization protocols. In this work, a fast and straightforward fabrication method of porphyrin-containing s2D-COFs is demonstrated, which allows their extensive high-resolution visualization via scanning tunneling microscopy (STM) in liquid conditions with the support of STM simulations. The as-prepared single-layered film is then employed as a cathode for the electrochemical reduction of CO2. Fe porphyrin-containing s2D-COF@graphite used as a single-layered heterogeneous catalyst provided moderate-to-high carbon monoxide selectivity (82%) and partial CO current density (5.1 mA cm(-2)). This work establishes the value of using single-layered films as heterogene ous catalysts and demonstrates the possibility of achieving high performance in CO2 reduction even with extremely low catalyst loadings.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	001177577200001	Publication Date	2024-02-28
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1614-6832; 1614-6840	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor		Times cited		Open Access
	Notes				Approved	no
	Call Number	UA @ admin @ c:irua:204856			Serial	9172
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