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	Author	Bafekry, A.; Faraji, M.; Fadlallah, M.M.; Jappor, H.R.; Hieu, N.N.; Ghergherehchi, M.; Feghhi, S.A.H.; Gogova, D.
	Title	Prediction of two-dimensional bismuth-based chalcogenides Bi₂X₃(X = S, Se, Te) monolayers with orthorhombic structure : a first-principles study			Type	A1 Journal article
	Year	2021	Publication	Journal Of Physics D-Applied Physics	Abbreviated Journal	J Phys D Appl Phys
	Volume	54	Issue	39	Pages	395103
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	First-principles calculation is a very powerful tool for discovery and design of novel two-dimensional materials with unique properties needed for the next generation technology. Motivated by the successful preparation of Bi2S3 nanosheets with orthorhombic structure in the last year, herein we gain a deep theoretical insight into the crystal structure, stability, electronic and optical properties of Bi2X3 (X = S, Se, Te) monolayers of orthorhombic phase employing the first-principles calculations. The Molecular dynamics study, phonon spectra, criteria for elastic stability, and cohesive energy results confirm the desired stability of the Bi2X3 monolayers. From S, to Se and Te, the work function value as well as stability of the systems decrease due to the decline in electronegativity. Mechanical properties study reveals that Bi2X3 monolayers have brittle nature. The electronic bandgap values of Bi2S3, Bi2Se3 and Bi2Te3 monolayers are predicted by the HSE06 functional to be 2.05, 1.20 and 1.16 eV, respectively. By assessing the optical properties, it has been found that Bi2X3 monolayers can absorb ultraviolet light. The high in-plane optical anisotropy offers an additional degree of freedom in the design of optical devices. The properties revealed in our survey will stimulate and inspire the search for new approaches of orthorhombic Bi2X3 (X = S, Se, Te) monolayers synthesis and properties manipulation for fabrication of novel nanoelectronic and optoelectronic devices.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000674464700001	Publication Date	2021-07-06
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0022-3727	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.588	Times cited		Open Access	OpenAccess
	Notes				Approved	Most recent IF: 2.588
	Call Number	UA @ admin @ c:irua:179863			Serial	7014
Permanent link to this record



	Author	Juneja, R.; Thebaud, S.; Pandey, T.; Polanco, C.A.; Moseley, D.H.; Manley, M.E.; Cheng, Y.Q.; Winn, B.; Abernathy, D.L.; Hermann, R.P.; Lindsay, L.
	Title	Quasiparticle twist dynamics in non-symmorphic materials			Type	A1 Journal article
	Year	2021	Publication	Materials Today Physics	Abbreviated Journal
	Volume	21	Issue		Pages	100548
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Quasiparticle physics underlies our understanding of the microscopic dynamical behaviors of materials that govern a vast array of properties, including structural stability, excited states and interactions, dynamical structure factors, and electron and phonon conductivities. Thus, understanding band structures and quasiparticle interactions is foundational to the study of condensed matter. Here we advance a 'twist' dynamical description of quasiparticles (including phonons and Bloch electrons) in nonsymmorphic chiral and achiral materials. Such materials often have structural complexity, strong thermal resistance, and efficient thermoelectric performance for waste heat capture and clean refrigeration technologies. The twist dynamics presented here provides a novel perspective of quasiparticle behaviors in such complex materials, in particular highlighting how non-symmorphic symmetries determine band crossings and anti-crossings, topological behaviors, quasiparticle interactions that govern transport, and observables in scattering experiments. We provide specific context via neutron scattering measurements and first-principles calculations of phonons and electrons in chiral tellurium dioxide. Building twist symmetries into the quasiparticle dynamics of non-symmorphic materials offers intuition into quasi particle behaviors, materials properties, and guides improved experimental designs to probe them. More specifically, insights into the phonon and electron quasiparticle physics presented here will enable materials design strategies to control interactions and transport for enhanced thermoelectric and thermal management applications. (C) 2021 Published by Elsevier Ltd.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000708226400009	Publication Date	2021-09-30
	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		Times cited		Open Access	OpenAccess
	Notes				Approved	Most recent IF: NA
	Call Number	UA @ admin @ c:irua:184040			Serial	7016
Permanent link to this record



	Author	Bafekry, A.; Shahrokhi, M.; Shafique, A.; Jappor, H.R.; Fadlallah, M.M.; Stampfl, C.; Ghergherehchi, M.; Mushtaq, M.; Feghhi, S.A.H.; Gogova, D.
	Title	Semiconducting chalcogenide alloys based on the (Ge, Sn, Pb) (S, Se, Te) formula with outstanding properties : a first-principles calculation study			Type	A1 Journal article
	Year	2021	Publication	ACS Omega	Abbreviated Journal
	Volume	6	Issue	14	Pages	9433-9441
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Very recently, a new class of the multicationic and -anionic entropy-stabilized chalcogenide alloys based on the (Ge, Sn, Pb) (S, Se, Te) formula has been successfully fabricated and characterized experimentally [Zihao Deng et al., Chem. Mater. 32, 6070 (2020)]. Motivated by the recent experiment, herein, we perform density functional theory-based first-principles calculations in order to investigate the structural, mechanical, electronic, optical, and thermoelectric properties. The calculations of the cohesive energy and elasticity parameters indicate that the alloy is stable. Also, the mechanical study shows that the alloy has a brittle nature. The GeSnPbSSeTe alloy is a semiconductor with a direct band gap of 0.4 eV (0.3 eV using spin-orbit coupling effect). The optical analysis illustrates that the first peak of Im(epsilon) for the GeSnPbSSeTe alloy along all polarization directions is located in the visible range of the spectrum which renders it a promising material for applications in optical and electronic devices. Interestingly, we find an optically anisotropic character of this system which is highly desirable for the design of polarization-sensitive photodetectors. We have accurately predicted the thermoelectric coefficients and have calculated a large power factor value of 3.7 x 10(11) W m(-1) K-2 s(-1) for p-type. The high p-type power factor is originated from the multiple valleys near the valence band maxima. The anisotropic results of the optical and transport properties are related to the specific tetragonal alloy unit cell.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000640649500012	Publication Date	2021-03-30
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2470-1343	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:178395			Serial	7017
Permanent link to this record



	Author	van Duijn, F.; Osca, J.; Sorée, B.
	Title	Skyrmion elongation, duplication, and rotation by spin-transfer torque under spatially varying spin current			Type	A1 Journal article
	Year	2021	Publication	Physical Review B	Abbreviated Journal	Phys Rev B
	Volume	104	Issue	9	Pages	094426
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	The effect of the spatially varying spin current on a skyrmion is numerically investigated. It is shown that an inhomogeneous current density induces an elongation of the skyrmion. This elongation can be controlled using current pulses of different strength and duration. Long current pulses lead to a splitting that forms two replicas of the initial skyrmion while for short pulses the elongated skyrmion relaxes back to its initial circular state through rotation in the MHz-GHz frequency range. The frequency is dependent on the strength of the damping coefficient.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000704236000002	Publication Date	2021-09-21
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2469-9969; 2469-9950	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.836	Times cited		Open Access	OpenAccess
	Notes				Approved	Most recent IF: 3.836
	Call Number	UA @ admin @ c:irua:182467			Serial	7018
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	Author	Hoat, D.M.; Nguyen, D.K.; Bafekry, A.; Van On, V.; Ul Haq, B.; Rivas-Silva, J.F.; Cocoletzi, G.H.
	Title	Strain-driven modulation of the electronic, optical and thermoelectric properties of beta-antimonene monolayer : a hybrid functional study			Type	A1 Journal article
	Year	2021	Publication	Materials Science In Semiconductor Processing	Abbreviated Journal	Mat Sci Semicon Proc
	Volume	131	Issue		Pages	105878
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Electronic, optical, and thermoelectric properties of the beta-antimonene (beta-Sb) monolayer under the external biaxial strain effects are fully investigated through the first-principles calculations. The studied two-dimensional (2D) system is dynamically and structurally stable as examined via phonon spectrum and cohesive energy. At equilibrium, the beta-Sb single layer exhibits an indirect band gap of 1.310 and 1.786 eV as predicted by the PBE and HSE06 functionals, respectively. Applying external strain may induce the indirect-direct gap transition and significant variation of the energy gap. The calculated optical spectra indicate the enhancement of the optical absorption in a wide energy range from infrared to ultraviolet as induced by the applied strain. In the visible and ultraviolet regime, the absorption coefficient can reach values as large as 82.700 (10(4)/cm) and 91.458 (10(4)/cm). Results suggest that the thermoelectric performance may be improved considerably by applying proper external strain with the figure of merit reaching a value of 0.665. Our work demonstrates that the external biaxial strains may be an effective method to make the beta-Sb monolayer prospective 2D material for optoelectronic and thermoelectric applications.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000663422800002	Publication Date	2021-04-23
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1369-8001	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.359	Times cited		Open Access	Not_Open_Access
	Notes				Approved	Most recent IF: 2.359
	Call Number	UA @ admin @ c:irua:179565			Serial	7021
Permanent link to this record



	Author	Bafekry, A.; Shahrokhi, M.; Yagmurcukardes, M.; Gogova, D.; Ghergherehchi, M.; Akgenc, B.; Feghhi, S.A.H.
	Title	Surface functionalization of the honeycomb structure of zinc antimonide (ZnSb) monolayer : a first-principles study			Type	A1 Journal article
	Year	2021	Publication	Surface Science	Abbreviated Journal	Surf Sci
	Volume	707	Issue		Pages	121796
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Structural, electronic, optic and vibrational properties of Zinc antimonide (ZnSb) monolayers and their func-tionalized (semi-fluorinated and fully chlorinated) structures are investigated by means of the first-principles calculations. The phonon dispersion curves reveal the presence of imaginary frequencies and thus confirm the dynamical instability of ZnSb monolayer. The calculated electronic band structure corroborates the metallic character with fully-relativistic calculations. Moreover, we analyze the surface functionalization effect on the structural, vibrational, and electronic properties of the pristine ZnSb monolayer. The semi-fluorinated and fully-chlorinated ZnSb monolayers are shown to be dynamically stable in contrast to the ZnSb monolayer. At the same time, semi-fluorination and fully-chlorination of ZnSb monolayer could effectively modulate the metallic elec-tronic properties of pristine ZnSb. In addition, a magnetic metal to a nonmagnetic semiconductor transition with a band gap of 1 eV is achieved via fluorination, whereas a transition to a semiconducting state with 1.4 eV band gap is found via chlorination of the ZnSb monolayer. According to the optical properties analysis, the first ab-sorption peaks of the fluorinated-and chlorinated-ZnSb monolayers along the in-plane polarization are placed in the infrared range of spectrum, while they are in the middle ultraviolet for the out-of-plane polarization. Interestingly, the optically anisotropic behavior of these novel monolayers along the in-plane polarizations is highly desirable for design of polarization-sensitive photodetectors. The results of the calculations clearly proved that the tunable electronic properties of the ZnSb monolayer can be realized by chemical functionalization for application in the next generation nanoelectronic devices.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000626633500001	Publication Date	2020-12-31
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0039-6028	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.062	Times cited		Open Access	OpenAccess
	Notes				Approved	Most recent IF: 2.062
	Call Number	UA @ admin @ c:irua:177623			Serial	7026
Permanent link to this record



	Author	Faraji, M.; Bafekry, A.; Fadlallah, M.M.; Molaei, F.; Hieu, N.N.; Qian, P.; Ghergherehchi, M.; Gogova, D.
	Title	Surface modification of titanium carbide MXene monolayers (Ti₂C and Ti₃C₂) via chalcogenide and halogenide atoms			Type	A1 Journal article
	Year	2021	Publication	Physical Chemistry Chemical Physics	Abbreviated Journal	Phys Chem Chem Phys
	Volume	23	Issue	28	Pages	15319-15328
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Inspired by the recent successful growth of Ti2C and Ti3C2 monolayers, here, we investigate the structural, electronic, and mechanical properties of functionalized Ti2C and Ti3C2 monolayers by means of density functional theory calculations. The results reveal that monolayers of Ti2C and Ti3C2 are dynamically stable metals. Phonon band dispersion calculations demonstrate that two-surface functionalization of Ti2C and Ti(3)C(2)via chalcogenides (S, Se, and Te), halides (F, Cl, Br, and I), and oxygen atoms results in dynamically stable novel functionalized monolayer materials. Electronic band dispersions and density of states calculations reveal that all functionalized monolayer structures preserve the metallic nature of both Ti2C and Ti3C2 except Ti2C-O-2, which possesses the behavior of an indirect semiconductor via full-surface oxygen passivation. In addition, it is shown that although halide passivated Ti3C2 structures are still metallic, there exist multiple Dirac-like cones around the Fermi energy level, which indicates that semi-metallic behavior can be obtained upon external effects by tuning the energy of the Dirac cones. In addition, the computed linear-elastic parameters prove that functionalization is a powerful tool in tuning the mechanical properties of stiff monolayers of bare Ti2C and Ti3C2. Our study discloses that the electronic and structural properties of Ti2C and Ti3C2 MXene monolayers are suitable for surface modification, which is highly desirable for material property engineering and device integration.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000672406800001	Publication Date	2021-06-23
	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	4.123	Times cited		Open Access	OpenAccess
	Notes				Approved	Most recent IF: 4.123
	Call Number	UA @ admin @ c:irua:179809			Serial	7027
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	Author	Nguyen, D.K.; Hoat, D.M.; Bafekry, A.; Van On, V.; Rivas-Silva, J.F.; Naseri, M.; Cocoletzi, G.H.
	Title	Theoretical prediction of the PtOX (X = S and Se) monolayers as promising optoelectronic and thermoelectric 2D materials			Type	A1 Journal article
	Year	2021	Publication	Physica E-Low-Dimensional Systems & Nanostructures	Abbreviated Journal	Physica E
	Volume	131	Issue		Pages	114732
	Keywords	A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
	Abstract	In this paper, two new monolayers, namely PtOS and PtOSe, are theoretically predicted using first-principles calculations. Structural, electronic, optical and thermoelectric properties are explored using full-potential linearized augmented plane-wave (FP-LAPW) method and the semiclassical Boltzmann transport theory. Predicted two-dimensional (2D) materials show good dynamical, thermodynamic and structural stability. Calculated electronic structures indicate the indirect gap semiconductor nature of the PtOS and PtOSe single layers with energy gap of 1.346(2.436) and 0.978(1.978) eV as calculated with the WC(HSE06) functional, respectively. Density of states spectra and valence charge distribution maps suggest a mix of covalent and ionic characters of the chemical bonds. 2D materials at hand exhibit good absorption property in the visible regime with coefficient value reaching the order of 105/cm, even much larger in the ultraviolet, suggesting the promising optoelectronic applicability. Finally, the thermoelectric parameters including electrical conductivity, thermal conductivity, Seebeck coefficient, power factor and figure of merit are determined and analyzed. Results indicate prospective thermoelectric performance of both considered single layers as demonstrated by large figure of merit close to unity. Our work introduces two new 2D multifunctional materials that may possess potential applications in the optoelectronic and thermoelectric nano-devices.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000647410700007	Publication Date	2021-03-25
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1386-9477	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.221	Times cited		Open Access	Not_Open_Access
	Notes				Approved	Most recent IF: 2.221
	Call Number	UA @ admin @ c:irua:178346			Serial	7030
Permanent link to this record



	Author	Bizindavyi, J.; Verhulst, A.S.; Sorée, B.; Vandenberghe, W.G.
	Title	Thermodynamic equilibrium theory revealing increased hysteresis in ferroelectric field-effect transistors with free charge accumulation			Type	A1 Journal article
	Year	2021	Publication	Communications Physics	Abbreviated Journal
	Volume	4	Issue	1	Pages	86
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	At the core of the theoretical framework of the ferroelectric field-effect transistor (FeFET) is the thermodynamic principle that one can determine the equilibrium behavior of ferroelectric (FERRO) systems using the appropriate thermodynamic potential. In literature, it is often implicitly assumed, without formal justification, that the Gibbs free energy is the appropriate potential and that the impact of free charge accumulation can be neglected. In this Article, we first formally demonstrate that the Grand Potential is the appropriate thermodynamic potential to analyze the equilibrium behavior of perfectly coherent and uniform FERRO-systems. We demonstrate that the Grand Potential only reduces to the Gibbs free energy for perfectly non-conductive FERRO-systems. Consequently, the Grand Potential is always required for free charge-conducting FERRO-systems. We demonstrate that free charge accumulation at the FERRO interface increases the hysteretic device characteristics. Lastly, a theoretical best-case upper limit for the interface defect density D-FI is identified. The ferroelectric field-effect transistor, which has attracted much attention for application as both a highly energy-efficient logic device and a non-volatile memory device, has often been studied within the framework of equilibrium thermodynamics. Here, the authors theoretically demonstrate the importance of utilizing the correct thermodynamic potential and investigate the impact of free charge accumulation on the equilibrium performance of ferroelectric-based systems.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000645913400001	Publication Date	2021-04-30
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2399-3650	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:179005			Serial	7031
Permanent link to this record



	Author	Abdulov, N.A.; Bacchetta, A.; Baranov, S.; Martinez, A.B.; Bertone, V.; Bissolotti, C.; Candelise, V.; Banos, L.I.E.; Bury, M.; Connor, P.L.S.; Favart, L.; Guzman, F.; Hautmann, F.; Hentschinski, M.; Jung, H.; Keersmaekers, L.; Kotikov, A.; Kusina, A.; Kutak, K.; Lelek, A.; Lidrych, J.; Lipatov, A.; Lykasov, G.; Malyshev, M.; Mendizabal, M.; Prestel, S.; Barzani, S.S.; Sapeta, S.; Schmitz, M.; Signori, A.; Sorrentino, G.; Monfared, S.T.; van Hameren, A.; van Kampen, A.M.; Vanden Bemden, M.; Vladimirov, A.; Wang, Q.; Yang, H.
	Title	TMDlib2 and TMDplotter : a platform for 3D hadron structure studies			Type	A1 Journal article
	Year	2021	Publication	European Physical Journal C	Abbreviated Journal	Eur Phys J C
	Volume	81	Issue	8	Pages	752
	Keywords	A1 Journal article; Particle Physics Group; Condensed Matter Theory (CMT)
	Abstract	A common library, TMDlib2, for Transverse-Momentum-Dependent distributions (TMDs) and unintegrated parton distributions (uPDFs) is described, which allows for easy access of commonly used TMDs and uPDFs, providing a three-dimensional (3D) picture of the partonic structure of hadrons. The tool TMDplotter allows for web-based plotting of distributions implemented in TMDlib2, together with collinear pdfs as available in LHAPDF.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000687163700004	Publication Date	2021-08-20
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1434-6044; 1434-6052	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	5.331	Times cited		Open Access	OpenAccess
	Notes				Approved	Most recent IF: 5.331
	Call Number	UA @ admin @ c:irua:181762			Serial	7032
Permanent link to this record



	Author	Osca, J.; Sorée, B.
	Title	Torque field and skyrmion motion by spin transfer torque in a quasi-2D interface in presence of strong spin-orbit interaction			Type	A1 Journal article
	Year	2021	Publication	Journal Of Applied Physics	Abbreviated Journal	J Appl Phys
	Volume	130	Issue	13	Pages	133903
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	We investigate the torque field and skyrmion motion at an interface between a ferromagnet hosting a skyrmion and a material with a strong spin-orbit interaction. We analyze both semiconductor materials and topological insulators using a Hamiltonian model that includes a linear term. The spin torque-inducing current is considered to flow in the single band limit; therefore, a quantum model of current is used. Skyrmion motion due to spin transfer torque proves to be more difficult in the presence of a spin-orbit interaction in the case where only interface in-plane currents are present. However, edge effects in narrow nanowires can be used to drive the skyrmion motion and to exert a limited control on its motion direction. We also show the differences and similarities between torque fields due to electric current in the many and single band limits. Published under an exclusive license by AIP Publishing.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000755090400003	Publication Date	2021-10-07
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0021-8979; 1089-7550	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.068	Times cited		Open Access	Not_Open_Access
	Notes				Approved	Most recent IF: 2.068
	Call Number	UA @ admin @ c:irua:186452			Serial	7034
Permanent link to this record



	Author	McLachlan, G.; Majdak, P.; Reijniers, J.; Peremans, H.
	Title	Towards modelling active sound localisation based on Bayesian inference in a static environment			Type	A1 Journal article
	Year	2021	Publication	Acta Acustica	Abbreviated Journal
	Volume	5	Issue		Pages	45
	Keywords	A1 Journal article; Engineering Management (ENM); Condensed Matter Theory (CMT)
	Abstract	Over the decades, Bayesian statistical inference has become a staple technique for modelling human multisensory perception. Many studies have successfully shown how sensory and prior information can be combined to optimally interpret our environment. Because of the multiple sound localisation cues available in the binaural signal, sound localisation models based on Bayesian inference are a promising way of explaining behavioural human data. An interesting aspect is the consideration of dynamic localisation cues obtained through self-motion. Here we provide a review of the recent developments in modelling dynamic sound localisation with a particular focus on Bayesian inference. Further, we describe a theoretical Bayesian framework capable to model dynamic and active listening situations in humans in a static auditory environment. In order to demonstrate its potential in future implementations, we provide results from two examples of simplified versions of that framework.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000709050000001	Publication Date	2021-10-21
	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:182453			Serial	7035
Permanent link to this record



	Author	Bafekry, A.; Faraji, M.; Fadlallah, M.M.; Khatibani, A.B.; Ziabari, A. abdolahzadeh; Ghergherehchi, M.; Nedaei, S.; Shayesteh, S.F.; Gogova, D.
	Title	Tunable electronic and magnetic properties of MoSi₂N₄ monolayer via vacancy defects, atomic adsorption and atomic doping			Type	A1 Journal article
	Year	2021	Publication	Applied Surface Science	Abbreviated Journal	Appl Surf Sci
	Volume	559	Issue		Pages	149862
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	The two dimensional MoSi2N4 (MSN) monolayer exhibiting rich physical and chemical properties was synthesized for the first time last year. We have used the spin-polarized density functional theory to study the effect of different types of point defects on the structural, electronic, and magnetic properties of the MSN monolayer. Adsorbed, substitutionally doped (at different lattice sites), and some kind of vacancies have been considered as point defects. The computational results show all defects studied decrease the MSN monolayer band gap. We found out the H-, O-, and P-doped MSN are n-type conductors. The arsenic-doped MSN, and MSN with vacancy defects have a magnetic moment. The MSN with a Si vacancy defect is a half-metallic which is favorable for spintronic applications, while the MSN with a single N vacancy or double vacancy (N + S) defects are metallic, i. e., beneficial as spin filters and chemical sensors.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000655645300001	Publication Date	2021-05-01
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0169-4332	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.387	Times cited		Open Access	OpenAccess
	Notes				Approved	Most recent IF: 3.387
	Call Number	UA @ admin @ c:irua:179098			Serial	7038
Permanent link to this record



	Author	Naseri, M.; Bafekry, A.; Faraji, M.; Hoat, D.M.; Fadlallah, M.M.; Ghergherehchi, M.; Sabbaghi, N.; Gogova, D.
	Title	Two-dimensional buckled tetragonal cadmium chalcogenides including CdS, CdSe, and CdTe monolayers as photo-catalysts for water splitting			Type	A1 Journal article
	Year	2021	Publication	Physical Chemistry Chemical Physics	Abbreviated Journal	Phys Chem Chem Phys
	Volume	23	Issue	21	Pages	12226-12232
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Pure hydrogen production via water splitting is an ideal strategy for producing clean and sustainable energy. Two-dimensional (2D) cadmium chalcogenide single-layers with a tetragonal crystal structure, namely Tetra-CdX (X = S, Se, and Te) monolayers, are theoretically predicted by means of density functional theory (DFT). Their structural stability and electronic and optical properties are investigated. We find that Tetra-CdX single-layers are thermodynamically stable. Their stability decreases as we go down the 6A group in the periodic table, i.e., from X = S to Se, and Te which also means that the electronegativity decreases. All considered novel monolayers are indirect band gap semiconductors. Using the HSE06 functional the electronic band gaps of CdS, CdSe, and CdTe monolayers are predicted to be 3.10 eV, 2.97 eV, and 2.90 eV, respectively. The impact of mechanical strain on the physical properties was studied, which indicates that compressive strain increases the band gap and tensile strain decreases the band gap. The optical properties of the Tetra-CdX monolayers show the ability of these monolayers to absorb visible light. Due to the suitable band gaps and band edge positions of Tetra-CdX, these newly discovered 2D materials are promising for photocatalytic water splitting.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000651904600001	Publication Date	2021-04-30
	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	4.123	Times cited		Open Access	Not_Open_Access
	Notes				Approved	Most recent IF: 4.123
	Call Number	UA @ admin @ c:irua:178378			Serial	7041
Permanent link to this record



	Author	Bafekry, A.; Karbasizadeh, S.; Stampfl, C.; Faraji, M.; Hoat, D.M.; Sarsari, I.A.; Feghhi, S.A.H.; Ghergherehchi, M.
	Title	Two-dimensional Janus semiconductor BiTeCl and BiTeBr monolayers : a first-principles study on their tunable electronic properties via an electric field and mechanical strain			Type	A1 Journal article
	Year	2021	Publication	Physical Chemistry Chemical Physics	Abbreviated Journal	Phys Chem Chem Phys
	Volume	23	Issue	28	Pages	15216-15223
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Motivated by the recent successful synthesis of highly crystalline ultrathin BiTeCl and BiTeBr layered sheets [Debarati Hajra et al., ACS Nano, 2020, 14, 15626], herein for the first time, we carry out a comprehensive study on the structural and electronic properties of BiTeCl and BiTeBr Janus monolayers using density functional theory (DFT) calculations. Different structural and electronic parameters including the lattice constant, bond lengths, layer thickness in the z-direction, different interatomic angles, work function, charge density difference, cohesive energy and Rashba coefficients are determined to acquire a deep understanding of these monolayers. The calculations show good stability of the studied single layers. BiTeCl and BiTeBr monolayers are semiconductors with electronic bandgaps of 0.83 and 0.80 eV, respectively. The results also show that the semiconductor-metal transformation can be induced by increasing the number of layers. In addition, the engineering of the electronic structure is also studied by applying an electric field, and mechanical uniaxial and biaxial strain. The results show a significant change of the bandgaps and that an indirect-direct band-gap transition can be induced. This study highlights the positive prospect for the application of BiTeCl and BiTeBr layered sheets in novel electronic and energy conversion systems.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000670553900001	Publication Date	2021-06-16
	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	4.123	Times cited		Open Access	OpenAccess
	Notes				Approved	Most recent IF: 4.123
	Call Number	UA @ admin @ c:irua:179827			Serial	7042
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	Author	Sozen, Y.; Yagmurcukardes, M.; Sahin, H.
	Title	Vibrational and optical identification of GeO₂ and GeO single layers : a first-principles study			Type	A1 Journal article
	Year	2021	Publication	Physical Chemistry Chemical Physics	Abbreviated Journal	Phys Chem Chem Phys
	Volume	23	Issue	37	Pages	21307-21315
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	In the present work, the identification of two hexagonal phases of germanium oxides (namely GeO2 and GeO) through the vibrational and optical properties is reported using density functional theory calculations. While structural optimizations show that single-layer GeO2 and GeO crystallize in 1T and buckled phases, phonon band dispersions reveal the dynamical stability of each structure. First-order off-resonant Raman spectral predictions demonstrate that each free-standing single-layer possesses characteristic peaks that are representative for the identification of the germanium oxide phase. On the other hand, electronic band dispersion analysis shows the insulating and large-gap semiconducting nature of single-layer GeO2 and GeO, respectively. Moreover, optical absorption, reflectance, and transmittance spectra obtained by means of G(0)W(0)-BSE calculations reveal the existence of tightly bound excitons in each phase, displaying strong optical absorption. Furthermore, the excitonic gaps are found to be at deep UV and visible portions of the spectrum, for GeO2 and GeO crystals, with energies of 6.24 and 3.10 eV, respectively. In addition, at the prominent excitonic resonances, single-layers display high reflectivity with a zero transmittance, which is another indication of the strong light-matter interaction inside the crystal medium.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000697364300001	Publication Date	2021-09-02
	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	4.123	Times cited		Open Access	Not_Open_Access
	Notes				Approved	Most recent IF: 4.123
	Call Number	UA @ admin @ c:irua:181571			Serial	7044
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	Author	Shi, W.; Pandey, T.; Lindsay, L.; Woods, L.M.
	Title	Vibrational properties and thermal transport in quaternary chalcogenides : the case of Te-based compositions			Type	A1 Journal article
	Year	2021	Publication	Physical review materials	Abbreviated Journal
	Volume	5	Issue	4	Pages	045401
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Vibrational thermal properties of CuZn2InTe4, AgZn2InTe4, and Cu2CdSnTe4, derived from binary II-VI zinc-blendes, are reported based on first-principles calculations. While the chalcogenide atoms in these materials have the same lattice positions, the cation atom arrangements vary, resulting in different crystal symmetries and subsequent properties. The compositional differences have important effects on the vibrational thermal characteristics of the studied materials, which demonstrate that low-frequency optical phonons hybridize with acoustic phonons and lead to enhanced phonon-phonon scattering and low lattice thermal conductivities. The phonon density of states, mode Gruneisen parameters, and phonon scattering rates are also calculated, enabling deeper insight into the microscopic thermal conduction processes in these materials. Compositional variations drive differences among the three materials considered here; nonetheless, their structural similarities and generally low thermal conductivities (0.5-4 W/mK at room temperature) suggest that other similar II-VI zinc-blende derived materials will also exhibit similarly low values, as also corroborated by experimental data. This, combined with the versatility in designing a variety of motifs on the overall structure, makes quaternary chalcogenides interesting for thermal management and energy conversion applications that require low thermal conductivity.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000655931400005	Publication Date	2021-04-01
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2475-9953	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor		Times cited		Open Access	Not_Open_Access
	Notes				Approved	Most recent IF: NA
	Call Number	UA @ admin @ c:irua:179140			Serial	7045
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	Author	Charalampopoulou, E.; Lambrinou, K.; Van der Donck, T.; Paladino, B.; Di Fonzo, F.; Azina, C.; Eklund, P.; Mraz, S.; Schneider, J.M.; Schryvers, D.; Delville, R.
	Title	Early stages of dissolution corrosion in 316L and DIN 1.4970 austenitic stainless steels with and without anticorrosion coatings in static liquid lead-bismuth eutectic (LBE) at 500 degrees C			Type	A1 Journal article
	Year	2021	Publication	Materials Characterization	Abbreviated Journal	Mater Charact
	Volume	178	Issue		Pages	111234
	Keywords	A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
	Abstract	This work addresses the early stages (<= 1000 h) of the dissolution corrosion behavior of 316L and DIN 1.4970 austenitic stainless steels in contact with oxygen-poor (C-O < 10(-8) mass%), static liquid lead-bismuth eutectic (LBE) at 500 degrees C for 600-1000 h. The objective of this study was to determine the relative early-stage resistance of the uncoated steels to dissolution corrosion and to assess the protectiveness of select candidate coatings (Cr2AlC, Al2O3, V2AlxCy). The simultaneous exposure of steels with intended differences in microstructure and thermomechanical state showed the effects of steel grain size, density of annealing/deformation twins, and secondary precipitates on the steel dissolution corrosion behavior. The findings of this study provide recommendations on steel manufacturing with the aim of using the steels to construct Gen-IV lead-cooled fast reactors.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000752582700001	Publication Date	2021-06-01
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1044-5803	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.714	Times cited		Open Access	OpenAccess
	Notes				Approved	Most recent IF: 2.714
	Call Number	UA @ admin @ c:irua:186509			Serial	7061
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	Author	Idrissi, H.; Carrez, P.; Cordier, P.
	Title	On amorphization as a deformation mechanism under high stresses			Type	A1 Journal article
	Year	2022	Publication	Current opinion in solid state and materials science	Abbreviated Journal	Curr Opin Solid St M
	Volume	26	Issue	1	Pages	100976-17
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	In this paper we review the work related to amorphization under mechanical stress. Beyond pressure, we highlight the role of deviatoric or shear stresses. We show that the most recent works make amorphization appear as a deformation mechanism in its own right, in particular under extreme conditions (shocks, deformations under high stresses, high strain-rates).
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000779433300002	Publication Date	2022-01-13
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1359-0286	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	11	Times cited		Open Access	OpenAccess
	Notes				Approved	Most recent IF: 11
	Call Number	UA @ admin @ c:irua:188014			Serial	7064
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	Author	Sun, C.; Street, M.; Zhang, C.; Van Tendeloo, G.; Zhao, W.; Zhang, Q.
	Title	Boron structure evolution in magnetic Cr₂O₃ thin films			Type	A1 Journal article
	Year	2022	Publication	Materials Today Physics	Abbreviated Journal
	Volume	27	Issue		Pages	100753-100757
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	B substituting O in antiferromagnetic Cr2O3 is known to increase the Ne ' el temperature, whereas the actual B dopant site and the corresponding functionality remains unclear due to the complicated local structure. Herein, A combination of electron energy loss spectroscopy and first-principles calculations were used to unveil B local structures in B doped Cr2O3 thin films. B was found to form either magnetic active BCr4 tetrahedra or various inactive BO3 triangles in the Cr2O3 lattice, with a* and z* bonds exhibiting unique spectral features. Identification of BO3 triangles was achieved by changing the electron momentum transfer to manipulate the differential cross section for the 1s-z* and 1s-a* transitions. Modeling the experimental spectra as a linear combination of simulated B K edges reproduces the experimental z* / a* ratios for 15-42% of the B occupying the active BCr4 structure. This result is further supported by first-principles based thermodynamic calculations.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000827323200003	Publication Date	2022-06-09
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2542-5293	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor	11.5	Times cited		Open Access	OpenAccess
	Notes				Approved	Most recent IF: 11.5
	Call Number	UA @ admin @ c:irua:189660			Serial	7078
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	Author	Quintelier, M.; Perkisas, T.; Poppe, R.; Batuk, M.; Hendrickx, M.; Hadermann, J.
	Title	Determination of spinel content in cycled Li_1.2Ni_0.13Mn_0.54Co_0.13O₂ using three-dimensional electron diffraction and precession electron diffraction			Type	A1 Journal article
	Year	2021	Publication	Symmetry-Basel	Abbreviated Journal	Symmetry-Basel
	Volume	13	Issue	11	Pages	1989-17
	Keywords	A1 Journal article; Engineering sciences. Technology; Engineering Management (ENM); Electron microscopy for materials research (EMAT)
	Abstract	Among lithium battery cathode materials, Li1.2Ni0.13Mn0.54Co0.13O2 (LR-NMC) has a high theoretical capacity, but suffers from voltage and capacity fade during cycling. This is partially ascribed to transition metal cation migration, which involves the local transformation of the honeycomb layered structure to spinel-like nano-domains. Determination of the honeycomb layered/spinel phase ratio from powder X-ray diffraction data is hindered by the nanoscale of the functional material and the domains, diverse types of twinning, stacking faults, and the possible presence of the rock salt phase. Determining the phase ratio from transmission electron microscopy imaging can only be done for thin regions near the surfaces of the crystals, and the intense beam that is needed for imaging induces the same transformation to spinel as cycling does. In this article, it is demonstrated that the low electron dose sufficient for electron diffraction allows the collection of data without inducing a phase transformation. Using calculated electron diffraction patterns, we demonstrate that it is possible to determine the volume ratio of the different phases in the particles using a pair-wise comparison of the intensities of the reflections. Using this method, the volume ratio of spinel structure to honeycomb layered structure is determined for a submicron sized crystal from experimental three-dimensional electron diffraction (3D ED) and precession electron diffraction (PED) data. Both twinning and the possible presence of the rock salt phase are taken into account. After 150 charge-discharge cycles, 4% of the volume in LR-NMC particles was transformed irreversibly from the honeycomb layered structure to the spinel structure. The proposed method would be applicable to other multi-phase materials as well.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000815310500001	Publication Date	2021-10-21
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2073-8994	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor	1.457	Times cited		Open Access	OpenAccess
	Notes				Approved	Most recent IF: 1.457
	Call Number	UA @ admin @ c:irua:189468			Serial	7080
Permanent link to this record



	Author	Poulain, R.; Lumbeeck, G.; Hunka, J.; Proost, J.; Savolainen, H.; Idrissi, H.; Schryvers, D.; Gauquelin, N.; Klein, A.
	Title	Electronic and chemical properties of nickel oxide thin films and the intrinsic defects compensation mechanism			Type	A1 Journal article
	Year	2022	Publication	ACS applied electronic materials	Abbreviated Journal
	Volume	4	Issue	6	Pages	2718-2728
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	Although largely studied, contradictory results on nickel oxide (NiO) properties can be found in the literature. We herein propose a comprehensive study that aims at leveling contradictions related to NiO materials with a focus on its conductivity, surface properties, and the intrinsic charge defects compensation mechanism with regards to the conditions preparation. The experiments were performed by in situ photo-electron spectroscopy, electron energy loss spectroscopy, and optical as well as electrical measurements on polycrystalline NiO thin films prepared under various preparation conditions by reactive sputtering. The results show that surface and bulk properties were strongly related to the deposition temperature with in particular the observation of Fermi level pinning, high work function, and unstable oxygen-rich grain boundaries for the thin films produced at room temperature but not at high temperature (>200 degrees C). Finally, this study provides substantial information about surface and bulk NiO properties enabling to unveil the origin of the high electrical conductivity of room temperature NiO thin films and also for supporting a general electronic charge compensation mechanism of intrinsic defects according to the deposition temperature.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000819431200001	Publication Date	2022-06-07
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2637-6113	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor		Times cited		Open Access	Not_Open_Access
	Notes				Approved	Most recent IF: NA
	Call Number	UA @ admin @ c:irua:189555			Serial	7081
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	Author	Vishwakarma, M.; Batra, Y.; Hadermann, J.; Singh, A.; Ghosh, A.; Mehta, B.R.
	Title	Exploring the role of graphene oxide as a co-catalyst in the CZTS photocathodes for improved photoelectrochemical properties			Type	A1 Journal article
	Year	2022	Publication	ACS applied energy materials	Abbreviated Journal
	Volume	5	Issue	6	Pages	7538-7549
	Keywords	A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
	Abstract	The hydrogen evolution properties of CZTS heterostructure photocathodes are reported with graphene oxide (GO) as a co-catalyst layer coated by a drop-cast method and an Al2O3 protection layer fabricated using atomic layer deposition. In the CZTS absorber, a minor deviation from stoichiometry across the cross section of the thin film results in nanoscale growth of spurious phases, but the kesterite phase remains the dominant phase. We have investigated the band alignment parameters such as the band gap, work function, and Fermi level position that are crucial for making kesterite-based heterostructure devices. The photocurrent density in the photocathode CZTS/CdS/ZnO is found to be improved to -4.71 mAmiddotcm(-2) at -0.40 V-RHE, which is 3 times that of the pure CZTS. This enhanced photoresponse can be attributed to faster carrier separation at p-n junction regions driven by upward band bending at CZTS grain boundaries and the ZnO layer. GO as a co-catalyst over the heterostructure photocathode significantly improves the photocurrent density to -6.14 mAmiddotcm(-2) at -0.40 V-RHE by effective charge migration in the CZTS/CdS/ZnO/GO configuration, but the onset potential shifts only after application of the Al2O3 protection layer. Significant photocurrents of -29 mAmiddotcm(-2) at -0.40 V-RHE and -8 mAmiddotcm(-2) at 0 V-RHE are observed, with an onset potential of 0.7 V-RHE in CZTS/CdS/ZnO/GO/Al2O3. The heterostructure configuration and the GO co-catalyst reduce the charge-transfer resistance, while the Al2O3 top layer provides a stable photocurrent for a prolonged time (similar to 16 h). The GO co-catalyst increases the flat band potential from 0.26 to 0.46 V-RHE in CZTS/CdS/ZnO/GO, which supports the bias-induced band bending at the electrolyte-electrode interface.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000820418400001	Publication Date	2022-05-24
	Series Editor		Series Title		Abbreviated Series Title
	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
	Call Number	UA @ admin @ c:irua:189666			Serial	7082
Permanent link to this record



	Author	Hao, Y.; Velpula, G.; Kaltenegger, M.; Bodlos, W.R.; Vibert, F.; Mali, K.S.; De Feyter, S.; Resel, R.; Geerts, Y.H.; Van Aert, S.; Beljonne, D.; Lazzaroni, R.
	Title	From 2D to 3D : bridging self-assembled monolayers to a substrate-induced polymorph in a molecular semiconductor			Type	A1 Journal article
	Year	2022	Publication	Chemistry of materials	Abbreviated Journal	Chem Mater
	Volume	34	Issue	5	Pages	2238-2248
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	In this study, a new bottom-up approach is proposed to predict the crystal structure of the substrate-induced polymorph (SIP) of an archetypal molecular semiconductor. In spite of intense efforts, the formation mechanism of SIPs is still not fully understood, and predicting their crystal structure is a very delicate task. Here, we selected lead phthalocyanine (PbPc) as a prototypical molecular material because it is a highly symmetrical yet nonplanar molecule and we demonstrate that the growth and crystal structure of the PbPc SIPs can be templated by the corresponding physisorbed self-assembled molecular networks (SAMNs). Starting from SAMNs of PbPc formed at the solution/graphite interface, the structural and energetic aspects of the assembly were studied by a combination of in situ scanning tunneling microscopy and multiscale computational chemistry approach. Then, the growth of a PbPc SIP on top of the physisorbed monolayer was modeled without prior experimental knowledge, from which the crystal structure of the SIP was predicted. The theoretical prediction of the SIP was verified by determining the crystal structure of PbPc thin films using X-ray diffraction techniques, revealing the formation of a new polymorph of PbPc on the graphite substrate. This study clearly illustrates the correlation between the SAMNs and SIPs, which are traditionally considered as two separate but conceptually connected research areas. This approach is applicable to molecular materials in general to predict the crystal structure of their SIPs.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000812125800001	Publication Date	2022-02-17
	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	Not_Open_Access
	Notes				Approved	Most recent IF: 8.6
	Call Number	UA @ admin @ c:irua:189086			Serial	7084
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	Author	Penders, A.G.; Konstantinovic, M.J.; Yang, T.; Bosch, R.-w.; Schryvers, D.; Somville, F.
	Title	Microstructural investigation of IASCC crack tips extracted from thimble tube O-ring specimens			Type	A1 Journal article
	Year	2022	Publication	Journal of nuclear materials	Abbreviated Journal	J Nucl Mater
	Volume	565	Issue		Pages	153727-16
	Keywords	A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
	Abstract	The microstructural features of intergranular irradiation-assisted stress corrosion crack tips from a redeemed neutron-irradiated flux thimble tube (60 dpa) have been investigated using focused-ion beam analysis and (scanning) transmission electron microscopy. The current work presents a close examination of the deformation field and oxide assembly associated with intergranular cracking, in addition to the analysis of radiation-induced segregation at leading grain boundaries. Evidence of stress induced martensitic transformation extending from the crack tips is presented. Intergranular crack arrest is demonstrated on the account of the external tensile stress orientation, and as a consequence of MnS inclusion particles segregating close to the fractured grain boundary. Exclusive observations of grain boundary oxidation prior to the cracking are presented, which is in full-agreement with the internal oxidation model.(c) 2022 Elsevier B.V. All rights reserved.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000799256300004	Publication Date	2022-04-11
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0022-3115	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.1	Times cited		Open Access	OpenAccess
	Notes				Approved	Most recent IF: 3.1
	Call Number	UA @ admin @ c:irua:188609			Serial	7086
Permanent link to this record



	Author	Ding, L.; Sapanathan, T.; Schryvers, D.; Simar, A.; Idrissi, H.
	Title	On the formation of antiphase boundaries in Fe₄Al₁₃ intermetallics during a high temperature treatment			Type	A1 Journal article
	Year	2022	Publication	Scripta materialia	Abbreviated Journal	Scripta Mater
	Volume	215	Issue		Pages	114726-6
	Keywords	A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
	Abstract	In this paper, we report atomic scale observations and formation mechanisms of a high-density of antiphase boundaries (APBs) within an ultra-fine-grained Fe4Al13 intermetallic layer at an Al/steel interface after a heat treatment at 596 degrees C. The results reveal that the APBs are formed by nucleation and the glide of partial dislocations with Burgers vector of b/3[010] (b = 12.47 angstrom). The intensive activation of APBs locally transforms the Fe4Al13 structure from the quasicrystal approximant structure to a quasicrystal. Very few stacking faults and nanotwins are observed indicating that the formation of planar defects is mainly driven by this transformation. This new insight on the formation of high density of APBs could possibly lead to an improvement in toughness by increasing the strength/ductility balance of this intermetallic.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000800016600003	Publication Date	2022-04-08
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1359-6462	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	6	Times cited		Open Access	OpenAccess
	Notes				Approved	Most recent IF: 6
	Call Number	UA @ admin @ c:irua:188644			Serial	7088
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	Author	Watanabe, Y.; Hyeon-Deuk, K.; Yamamoto, T.; Yabuuchi, M.; Karakulina, O.M.; Noda, Y.; Kurihara, T.; Chang, I.-Y.; Higashi, M.; Tomita, O.; Tassel, C.; Kato, D.; Xia, J.; Goto, T.; Brown, C.M.; Shimoyama, Y.; Ogiwara, N.; Hadermann, J.; Abakumov, A.M.; Uchida, S.; Abe, R.; Kageyama, H.
	Title	Polyoxocationic antimony oxide cluster with acidic protons			Type	A1 Journal article
	Year	2022	Publication	Science Advances	Abbreviated Journal
	Volume	8	Issue	24	Pages	eabm5379-8
	Keywords	A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
	Abstract	The success and continued expansion of research on metal-oxo clusters owe largely to their structural richness and wide range of functions. However, while most of them known to date are negatively charged polyoxometalates, there is only a handful of cationic ones, much less functional ones. Here, we show an all-inorganic hydroxyiodide [H(10.)7Sb(32.1)O(44)][H2.1Sb2.1I8O6][Sb0.76I6](2)center dot 25H(2)O (HSbOI), forming a face-centered cubic structure with cationic Sb32O44 clusters and two types of anionic clusters in its interstitial spaces. Although it is submicrometer in size, electron diffraction tomography of HSbOI allowed the construction of the initial structural model, followed by powder Rietveld refinement to reach the final structure. The cationic cluster is characterized by the presence of acidic protons on its surface due to substantial Sb3+ deficiencies, which enables HSbOI to serve as an excellent solid acid catalyst. These results open up a frontier for the exploration and functionalization of cationic metal-oxo clusters containing heavy main group elements.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000812533800008	Publication Date	2022-06-17
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2375-2548	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	13.6	Times cited		Open Access	OpenAccess
	Notes				Approved	Most recent IF: 13.6
	Call Number	UA @ admin @ c:irua:189689			Serial	7091
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	Author	Choisez, L.; Ding, L.; Marteleur, M.; Kashiwar, A.; Idrissi, H.; Jacques, P.J.
	Title	Shear banding-activated dynamic recrystallization and phase transformation during quasi-static loading of β-metastable Ti – 12 wt % Mo alloy			Type	A1 Journal article
	Year	2022	Publication	Acta materialia	Abbreviated Journal	Acta Mater
	Volume	235	Issue		Pages	118088-13
	Keywords	A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
	Abstract	Dynamic recrystallization (DRX) within adiabatic shear bands forming during the fracture of TRIP-TWIP β−metastable Ti-12Mo (wt %) alloy was recently reported. The formation of 1-3 µm thick-adiabatic shear bands, and of dynamic recrystallization, was quite surprising as their occurrence generally requires high temperature and/or high strain rate loading while these samples were loaded in quasi-static conditions at room temperature. To better understand the fracture mechanism and associated microstructural evolution, thin foils representative of different stages of the fracture process were machined from the fracture surface by Focused Ion Beam (FIB) and analyzed by Transmission Electron Microscopy (TEM) and Automated Crystal Orientation mapping (ACOM-TEM). Complex microstructure transformations involving severe plastic deformed nano-structuration, crystalline rotation and local precipitation of the omega phase were identified. The spatial and temporal evolution of the microstructure during the propagation of the crack was explained through dynamic recovery and continuous dynamic recrystallization, and linked to the modelled distribution of temperature and strain level where TEM samples were extracted.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000814729300005	Publication Date	2022-06-05
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1359-6454	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	9.4	Times cited		Open Access	OpenAccess
	Notes				Approved	Most recent IF: 9.4
	Call Number	UA @ admin @ c:irua:188505			Serial	7096
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	Author	Hendrickx, M.; Paulus, A.; Kirsanova, M.A.; Van Bael, M.K.; Abakumov, A.M.; Hardy, A.; Hadermann, J.
	Title	The influence of synthesis method on the local structure and electrochemical properties of Li-rich/Mn-rich NMC cathode materials for Li-Ion batteries			Type	A1 Journal article
	Year	2022	Publication	Nanomaterials	Abbreviated Journal	Nanomaterials-Basel
	Volume	12	Issue	13	Pages	2269-18
	Keywords	A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
	Abstract	Electrochemical energy storage plays a vital role in combating global climate change. Nowadays lithium-ion battery technology remains the most prominent technology for rechargeable batteries. A key performance-limiting factor of lithium-ion batteries is the active material of the positive electrode (cathode). Lithium- and manganese-rich nickel manganese cobalt oxide (LMR-NMC) cathode materials for Li-ion batteries are extensively investigated due to their high specific discharge capacities (>280 mAh/g). However, these materials are prone to severe capacity and voltage fade, which deteriorates the electrochemical performance. Capacity and voltage fade are strongly correlated with the particle morphology and nano- and microstructure of LMR-NMCs. By selecting an adequate synthesis strategy, the particle morphology and structure can be controlled, as such steering the electrochemical properties. In this manuscript we comparatively assessed the morphology and nanostructure of LMR-NMC (Li1.2Ni0.13Mn0.54Co0.13O2) prepared via an environmentally friendly aqueous solution-gel and co-precipitation route, respectively. The solution-gel (SG) synthesized material shows a Ni-enriched spinel-type surface layer at the {200} facets, which, based on our post-mortem high-angle annual dark-field scanning transmission electron microscopy and selected-area electron diffraction analysis, could partly explain the retarded voltage fade compared to the co-precipitation (CP) synthesized material. In addition, deviations in voltage fade and capacity fade (the latter being larger for the SG material) could also be correlated with the different particle morphology obtained for both materials.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000824547500001	Publication Date	2022-07-01
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2079-4991	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	5.3	Times cited		Open Access	Not_Open_Access
	Notes				Approved	Most recent IF: 5.3
	Call Number	UA @ admin @ c:irua:189591			Serial	7098
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	Author	Arseenko, M.; Hannard, F.; Ding, L.; Zhao, L.; Maire, E.; Villanova, J.; Idrissi, H.; Simar, A.
	Title	A new healing strategy for metals : programmed damage and repair			Type	A1 Journal article
	Year	2022	Publication	Acta materialia	Abbreviated Journal	Acta Mater
	Volume	238	Issue		Pages	118241-10
	Keywords	A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
	Abstract	Self-healing strategies aim at avoiding part repair or even replacement, which is time consuming, expen-sive and generates waste. However, strategies for metallic systems are still under-developed and solid-state solutions for room temperature service are limited to nano-scale damage repair. Here we propose a new healing strategy of micron-sized damage requiring only short and low temperature heating. This new strategy is based on damage localization particles, which can be healed by fast diffusing atoms of the matrix activated during heat treatment. The healing concept was successfully validated with a com-mercial aluminum alloy and manufactured by Friction Stir Processing (FSP). Damage was demonstrated to initiate on particles that were added to the matrix during material processing. In situ 2D and 3D nano -imaging confirmed healing of the damaged material and showed that heating this material for 10 min at 400 degrees C is sufficient to heal incipient damage with complete filling of 70% of all damage (and up to 90% when their initial size is below 0.2 mu m). Furthermore, strength is retained and the work of fracture of the alloy is improved by about 40% after healing. The proposed Programmed Damage and Repair healing strategy could be extended to other metal based systems presenting precipitation. (C) 2022 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000843502700006	Publication Date	2022-08-03
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1359-6454	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	9.4	Times cited		Open Access	Not_Open_Access
	Notes				Approved	Most recent IF: 9.4
	Call Number	UA @ admin @ c:irua:190561			Serial	7121
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