“Probing the intrinsic limitations of the contact resistance of metal/semiconductor interfaces through atomistic simulations”. Pourtois G, Dabral A, Sankaran K, Magnus W, Yu H, de de Meux AJ, Lu AKA, Clima S, Stokbro K, Schaekers M, Houssa M, Collaert N, Horiguchi N, Semiconductors, Dielectrics, And Metals For Nanoelectronics 15: In Memory Of Samares Kar , 303 (2017). http://doi.org/10.1149/08001.0303ECST
Abstract: In this contribution, we report a fundamental study of the factors that set the contact resistivity between metals and highly doped semiconductors. We investigate the case of n-type doped Si contacted with amorphous TiSi combining first-principles calculations with Non-Equilibrium Green functions transport simulations. The intrinsic contact resistivity is found to saturate at similar to 2x10(-10) Omega.cm(2) with the doping concentration and sets an intrinsic limit to the ultimate contact resistance achievable for n-doped Si vertical bar amorphous-TiSi. This limit arises from the intrinsic properties of the semiconductor and of the metal such as their electron effective masses and Fermi energies. We illustrate that, in this regime, contacting metals with a heavy electron effective mass helps reducing the interface intrinsic contact resistivity.
Keywords: P1 Proceeding; Engineering sciences. Technology; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Times cited: 1
DOI: 10.1149/08001.0303ECST
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“Evaluation of different techniques used to determine aluminium in patients with chronic renal failure”. Visser WJ, Van de Vyver FL, Verbueken AH, d'Haese P, Bekaert AB, Van Grieken RE, Duursma SA, de Broe ME, (1985)
Keywords: P3 Proceeding; Pathophysiology; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Laboratory Experimental Medicine and Pediatrics (LEMP)
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“Ferroelectric switching in FEFET : physics of the atomic mechanism and switching dynamics in HfZrOx, HfO2 with oxygen vacancies and Si dopants”. Clima S, O'Sullivan BJ, Ronchi N, Bardon MG, Banerjee K, Van den Bosch G, Pourtois G, van Houdt J, (2020). http://doi.org/10.1109/IEDM13553.2020.9372117
Abstract: The fine balance between dipole-field energy and anion drift force defines the switching mechanism during polarization reversal: for the first time we show that only Pbcm mechanism obeys the ferroelectric switching physics, whereas P4(2)/nmc (or any other) mechanism does not. However, with lower energy barrier, it represents an important antiferroelectric mechanism. Constraints relaxation can lead to 90 degrees polarization rotation (domain deactivation). Intrinsically, the Si/VO-doping can switch faster than undoped HfO2 or HfZrOx. Theoretical Arrhenius model / intrinsic material switching (DFT) overestimates the switching speed extracted from experiments.
Keywords: P1 Proceeding; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
DOI: 10.1109/IEDM13553.2020.9372117
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“First-principles perspective on poling mechanisms and ferroelectric/antiferroelectric behavior of Hf1-xZrxO2 for FEFET applications”. Clima S, McMitchell SRC, Florent K, Nyns L, Popovici M, Ronchi N, Di Piazza L, Van Houdt J, Pourtois G, 2018 Ieee International Electron Devices Meeting (iedm) (2018)
Abstract: We investigate at the atomic level the most probable phase transformations under strain, that are responsible for the ferroelectric/ antiferroelectric behavior in Hf1-xZrxO2 materials. Four different crystalline phase transformations exhibit a polar/non-polar transition: monoclinic-to-orthorhombic requires a gliding strain tensor, orthorhombic-to-orthorhombic transformation does not need strain to polarize the material, whereas tetragonal-to-cubic cell compression and tetragonal-to-orthorhombic cell elongation destabilizes the non-polar tetragonal phase, facilitating the transition towards a polar atomic configuration, therefore changing the polarization-electric field loop from antiferroelectric to ferroelectric. Oxygen vacancies can reduce drastically the polarization reversal barriers.
Keywords: P1 Proceeding; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
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“Exploring alternative metals to Cu and W for interconnects : an ab initio Insight”. Sankaran K, Clima S, Mees M, Adelmann C, Tokei Z, Pourtois G, 2014 Ieee International Interconnect Technology Conference / Advanced Metallization Conference (iitc/amc) , 193 (2014)
Abstract: The properties of alternative metals to Cu and W for interconnect applications are reviewed based on first-principles simulations and benchmarked in terms of intrinsic bulk resistivity and electromigration.
Keywords: P1 Proceeding; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
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“The domain configuration of the Au11In3 phase”. Kifune K, Yamamoto K, Maruyama S, Van Tendeloo G, Philosophical magazine letters 69, 211 (1994). http://doi.org/10.1080/09500839408241594
Abstract: The crystal structure of Au11In3 thin film alloys have been analysed by means of electron diffraction and high-resolution electron microscopy. The electron diffraction pattern and the high-resolution electron microscopy revealed that this structure was incommensurate and had a domain structure consisting of three kinds of structural unit. The approximant structural model, which is based on a h.c.p. stacking of the layers, is hexagonal with lattice parameters a = 7.612 nm and c = 0-478 nm.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 1.087
Times cited: 2
DOI: 10.1080/09500839408241594
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“Asymmetry and switching phenomenology in TiN\ (Al2O3) \ HfO2 \ Hf systems”. Goux L, Fantini A, Govoreanu B, Kar G, Clima S, Chen Y-Y, Degraeve R, Wouters DJ, Pourtois G, Jurczak M, ECS solid state letters 1, 63 (2012). http://doi.org/10.1149/2.003204ssl
Abstract: In this letter, we address the bipolar resistive switching phenomenology in scaled TiN\HfO2\Hf cells. By means of stack engineering using a thin Al2O3 layer inserted either at the TiN\HfO2 or at the Hf\HfO2 interface, we demonstrate that the reset operation takes place close to the TiNanode. Due to the increase of the oxygen-vacancy profile from the TiN to the Hf interface, the filament-confining and wide band-gap Al2O3 layer should indeed be engineered at the interface with the TiN electrode in order to further improve the switching control and to allow reaching larger state resistances. (C) 2012 The Electrochemical Society. [DOI: 10.1149/2.003204ssl] All rights reserved.
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 1.184
Times cited: 11
DOI: 10.1149/2.003204ssl
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“Kinetic and thermodynamic heterogeneity : an intrinsic source of variability in Cu-based RRAM memories”. Clima S, Belmonte A, Degraeve R, Fantini A, Goux L, Govoreanu B, Jurczak M, Ota K, Redolfi A, Kar GS, Pourtois G, Journal of computational electronics 16, 1011 (2017). http://doi.org/10.1007/S10825-017-1042-3
Abstract: <script type='text/javascript'>document.write(unpmarked('The resistive random-access memory (RRAM) device concept is close to enabling the development of a new generation of non-volatile memories, provided that their reliability issues are properly understood. The design of a RRAM operating with extrinsic defects based on metallic inclusions, also called conductive bridge RAM, allows the use of a large spectrum of solid electrolytes. However, when scaled to device dimensions that meet the requirements of the latest technological nodes, the discrete nature of the atomic structure of the materials impacts the device operation. Using density functional theory simulations, we evaluated the migration kinetics of Cu conducting species in amorphous and solid electrolyte materials, and established that atomic disorder leads to a large variability in terms of defect stability and kinetic barriers. This variability has a significant impact on the filament resistance and its dynamics, as evidenced during the formation step of the resistive filament. Also, the atomic configuration of the formed filament can age/relax to another metastable atomic configuration, and lead to a modulation of the resistivity of the filament. All these observations are qualitatively explained on the basis of the computed statistical distributions of the defect stability and on the kinetic barriers encountered in RRAM materials.'));
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 1.526
Times cited: 2
DOI: 10.1007/S10825-017-1042-3
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“Exploring alternative metals to Cu and W for interconnects applications using automated first-principles simulations”. Sankaran K, Clima S, Mees M, Pourtois G, ECS journal of solid state science and technology 4, N3127 (2015). http://doi.org/10.1149/2.0181501jss
Abstract: The bulk properties of elementary metals and copper based binary alloys have been investigated using automated first-principles simulations to evaluate their potential to replace copper and tungsten as interconnecting wires in the coming CMOS technology nodes. The intrinsic properties of the screened candidates based on their cohesive energy and on their electronic properties have been used as a metrics to reflect their resistivity and their sensitivity to electromigration. Using these values, the 'performances' of the alloys have been benchmarked with respect to the Cu and W ones. It turns out that for some systems, alloying Cu with another element leads to a reduced tendency to electromigration. This is however done at the expense of a decrease of the conductivity of the alloy with respect to the bulk metal. (C) 2014 The Electrochemical Society. All rights reserved.
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 1.787
Times cited: 19
DOI: 10.1149/2.0181501jss
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“Study of the intrinsic limitations of the contact resistance of metal/semiconductor interfaces through atomistic simulations”. Dabral A, Pourtois G, Sankaran K, Magnus W, Yu H, de de Meux AJ, Lu AKA, Clima S, Stokbro K, Schaekers M, Collaert N, Horiguchi N, Houssa M, ECS journal of solid state science and technology 7, N73 (2018). http://doi.org/10.1149/2.0041806JSS
Abstract: In this contribution, we report a fundamental study of the factors that set the contact resistivity between metals and highly doped n-type 2D and 3D semiconductors. We investigate the case of n-type doped Si contacted with amorphous TiSi combining first principles calculations with Non-Equilibrium Green functions transport simulations. The evolution of the intrinsic contact resistivity with the doping concentration is found to saturate at similar to 2 x 10(-10) Omega.cm(2) for the case of TiSi and imposes an intrinsic limit to the ultimate contact resistance achievable for n-doped Silamorphous-TiSi (aTiSi). The limit arises from the intrinsic properties of the semiconductors and of the metals such as their electron effective masses and Fermi energies. We illustrate that, in this regime, contacting heavy electron effective mass metals with semiconductor helps reducing the interface intrinsic contact resistivity. This observation seems to hold true regardless of the 3D character of the semiconductor, as illustrated for the case of three 2D semiconducting materials, namely MoS2, ZrS2 and HfS2. (C) The Author(s) 2018. Published by ECS.
Keywords: A1 Journal article; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 1.787
Times cited: 2
DOI: 10.1149/2.0041806JSS
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“HfOx as RRAM material : first principles insights on the working principles”. Clima S, Govoreanu B, Jurczak M, Pourtois G, Microelectronic engineering 120, 13 (2014). http://doi.org/10.1016/j.mee.2013.08.002
Abstract: First-principles simulations were employed to gain atomistic insights on the working principles of amorphous HfO2 based Resistive Random Access Memory stack: the nature of the defect responsible for the switching between the High and Low Resistive States has been unambiguously identified to be the substoichiometric Hf sites (commonly called oxygen vacancy-V-O) and the kinetics of the process have been investigated through the study of O diffusion. Also the role of each material layer in the TiN/HfO2/Hf/TiN RRAM stack and the impact of the deposition techniques have been examined: metallic Hf sputtering is needed to provide an oxygen exchange layer that plays the role of defect buffer. TiN shall be a good defect barrier for O but a bad defect buffer layer. A possible scenario to explain the device degradation (switching failure) mechanism has been proposed – the relaxation of the metastable amorphous phase towards crystalline structure leads to denser, more structured cluster that can increase the defect migration barriers. (C) 2013 Elsevier B.V. All rights reserved.
Keywords: A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 1.806
Times cited: 22
DOI: 10.1016/j.mee.2013.08.002
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“Material relaxation in chalcogenide OTS SELECTOR materials”. Clima S, Garbin D, Devulder W, Keukelier J, Opsomer K, Goux L, Kar GS, Pourtois G, Microelectronic engineering 215, 110996 (2019). http://doi.org/10.1016/J.MEE.2019.110996
Abstract: Nature of the mobility-gap states in amorphous Ge-rich Ge50Se50 was found to be related to homopolar Ge bonds in the chains/clusters of Ge atoms. Threshold switching material suffers Ge-Ge bond concentration drift during material ageing, which can explain the observed reliability of the aGe(50)Se(50) selector devices. Strong Ge-N bonds were introduced to alleviate the observed instability.
Keywords: A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 1.806
Times cited: 1
DOI: 10.1016/J.MEE.2019.110996
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“First-principles thermodynamics and defect kinetics guidelines for engineering a tailored RRAM device”. Clima S, Chen YY, Chen CY, Goux L, Govoreanu B, Degraeve R, Fantini A, Jurczak M, Pourtois G, Journal of applied physics 119, 225107 (2016). http://doi.org/10.1063/1.4953673
Abstract: Resistive Random Access Memories are among the most promising candidates for the next generation of non-volatile memory. Transition metal oxides such as HfOx and TaOx attracted a lot of attention due to their CMOS compatibility. Furthermore, these materials do not require the inclusion of extrinsic conducting defects since their operation is based on intrinsic ones (oxygen vacancies). Using Density Functional Theory, we evaluated the thermodynamics of the defects formation and the kinetics of diffusion of the conducting species active in transition metal oxide RRAM materials. The gained insights based on the thermodynamics in the Top Electrode, Insulating Matrix and Bottom Electrode and at the interfaces are used to design a proper defect reservoir, which is needed for a low-energy reliable switching device. The defect reservoir has also a direct impact on the retention of the Low Resistance State due to the resulting thermodynamic driving forces. The kinetics of the diffusing conducting defects in the Insulating Matrix determine the switching dynamics and resistance retention. The interface at the Bottom Electrode has a significant impact on the low-current operation and long endurance of the memory cell. Our first-principles findings are confirmed by experimental measurements on fabricated RRAM devices. Published by AIP Publishing.
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 2.068
Times cited: 17
DOI: 10.1063/1.4953673
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“Ovonic threshold-switching GexSey chalcogenide materials : stoichiometry, trap nature, and material relaxation from first principles”. Clima S, Garbin D, Opsomer K, Avasarala NS, Devulder W, Shlyakhov I, Keukelier J, Donadio GL, Witters T, Kundu S, Govoreanu B, Goux L, Detavernier C, Afanas'ev V, Kar GS, Pourtois G, Physica Status Solidi-Rapid Research Letters , 1900672 (2020). http://doi.org/10.1002/PSSR.201900672
Abstract: Density functional theory simulations are used to identify the structural factors that define the material properties of ovonic threshold switches (OTS). They show that the nature of mobility-gap trap states in amorphous Ge-rich Ge50Se50 is related to Ge-Ge bonds, whereas in Se-rich Ge30Se70 the Ge valence-alternating-pairs and Se lone-pairs dominate. To obtain a faithful description of the electronic structure and delocalization of states, it is required to combine hybrid exchange-correlation functionals with large unit-cell models. The extent of localization of electronic states depends on the applied external electric field. Hence, OTS materials undergo structural changes during electrical cycling of the device, with a decrease in the population of less exothermic Ge-Ge bonds in favor of more exothermic Ge-Se. This reduces the amount of charge traps, which translates into coordination changes, an increase in mobility-gap, and subsequently changes in the selector-device electrical parameters. The threshold voltage drift process can be explained by natural evolution of the nonpreferred Ge-Ge bonds (or “chains”/clusters thereof) in Ge-rich GexSe1-x. The effect of extrinsic doping is shown for Si and N, which introduce strong covalent bonds into the system, increase both mobility-gap and crystallization temperature, and decrease the leakage current.
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 2.8
Times cited: 3
DOI: 10.1002/PSSR.201900672
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“RRAMs based on anionic and cationic switching : a short overview”. Clima S, Sankaran K, Chen YY, Fantini A, Celano U, Belmonte A, Zhang L, Goux L, Govoreanu B, Degraeve R, Wouters DJ, Jurczak M, Vandervorst W, Gendt SD, Pourtois G;, Physica status solidi: rapid research letters 8, 501 (2014). http://doi.org/10.1002/pssr.201409054
Abstract: Resistive random access memories are emerging as a new type of memory that has the potential to combine both the speed of volatile and the retention of nonvolatile memories. It operates based on the formation/dissolution of a low-resistivity filament being constituted of either metallic ions or atomic vacancies within an insulating matrix. At present, the mechanisms and the parameters controlling the performances of the device remain unclear. In that respect, first-principles simulations provide useful insights on the atomistic mechanisms, the thermodynamic and kinetics factors that modulate the material conductivity, providing guidance into the engineering of the operation of the device. In this paper, we review the current state-of-the-art knowledge on the atomistic switching mechanisms driving the operation of copper-based conductive bridge RRAM and HfOx valence change RRAM. [GRAPHICS] Conceptual illustration of the RRAM device with the filament formation and disruption during its operation. AE/IM/CE are the active electrode/insulating matrix/counterelectrode. The blue circles represent the conducting defects. (C) 2014 WILEY-VCH Verlag GmbH Co. KGaA, Weinheim
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 3.032
Times cited: 28
DOI: 10.1002/pssr.201409054
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“Determination of ultimate leakage through rutile TiO2 and tetragonal ZrO2 from ab initio complex band calculations”. Clima S, Kaczer B, Govoreanu B, Popovici M, Swerts J, Verhulst AS, Jurczak M, De Gendt S, Pourtois G, IEEE electron device letters 34, 402 (2013). http://doi.org/10.1109/LED.2013.2238885
Abstract: First-principle complex band structures have been computed for rutile TiO2 and tetragonal ZrO2 insulating materials that are of current technological relevance to dynamic random accessmemorymetal-insulator-metal (MIM) capacitors. From the magnitude of the complex wave vectors in different orientations, the most penetrating orientations have been identified. Tunneling effective masses m(tunnel) have been extracted, are shown to be a crucial parameter for the intrinsic leakage, and are identified to be an important parameter in further scaling of MIM capacitors.
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 3.048
Times cited: 3
DOI: 10.1109/LED.2013.2238885
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“Intrinsic tailing of resistive states distributions in amorphous <tex>HfOx </tex>, and TaOx based resistive random access memories”. Clima S, Chen YY, Fantini A, Goux L, Degraeve R, Govoreanu B, Pourtois G, Jurczak M, IEEE electron device letters 36, 769 (2015). http://doi.org/10.1109/LED.2015.2448731
Abstract: We report on the ineffectiveness of programming oxide-based resistive random access memory (OxRAM) at low current with a program and verify algorithm due to intrinsic relaxation of the verified distribution to the natural state distribution obtained by single-pulse programming without verify process. Based on oxygen defect formation thermodynamics and on their diffusion barriers in amorphous HfOx and TaOx, we describe the intrinsic nature of tailing of the verified low resistive state and high resistive state distributions. We introduce different scenarios to explain fast distribution widening phenomenon, which is a fundamental limitation for OxRAM current scaling and device reliability.
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 3.048
Times cited: 33
DOI: 10.1109/LED.2015.2448731
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“First-principles simulation of oxygen diffusion in HfOx : role in the resistive switching mechanism”. Clima S, Chen YY, Degraeve R, Mees M, Sankaran K, Govoreanu B, Jurczak M, De Gendt S, Pourtois G, Applied physics letters 100, 133102 (2012). http://doi.org/10.1063/1.3697690
Abstract: Transition metal oxide-based resistor random access memory (RRAM) takes advantage of oxygen-related defects in its principle of operation. Since the change in resistivity of the material is controlled by the oxygen deficiency level, it is of major importance to quantify the kinetics of the oxygen diffusion, key factor for oxide stoichiometry. Ab initio accelerated molecular dynamics techniques are employed to investigate the oxygen diffusivity in amorphous hafnia (HfOx, x = 1.97, 1.0, 0.5). The computed kinetics is in agreement with experimental measurements. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.3697690]
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 3.411
Times cited: 63
DOI: 10.1063/1.3697690
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“Identification of the ferroelectric switching process and dopant-dependent switching properties in orthorhombic HfO2 : a first principles insight”. Clima S, Wouters DJ, Adelmann C, Schenk T, Schroeder U, Jurczak M, Pourtois G, Applied physics letters 104, 092906 (2014). http://doi.org/10.1063/1.4867975
Abstract: The origin of the ferroelectric polarization switching in orthorhombic HfO2 has been investigated by first principles calculations. The phenomenon can be regarded as being the coordinated displacement of four O ions in the orthorhombic unit cell, which can lead to a saturated polarization as high as 53 mu C/cm(2). We show the correlation between the computed polarization reversal barrier and the experimental coercive fields. (C) 2014 AIP Publishing LLC.
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 3.411
Times cited: 79
DOI: 10.1063/1.4867975
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“Identifying alternative ferroelectric materials beyond Hf(Zr)O-₂”. Guo J, Clima S, Pourtois G, Van Houdt J, Applied Physics Letters 117, 262903 (2020). http://doi.org/10.1063/5.0028611
Abstract: A database-driven approach combined with ab initio density functional theory (DFT) simulations is used to identify and simulate alternative ferroelectric materials beyond Hf(Zr)O-2. The database-driven screening method identifies a class of wurtzite ferroelectric materials. DFT simulations of wurtzite magnesium chalcogenides, including MgS, MgSe, and MgTe, show their potential to achieve improved ferroelectric (FE) stability, simple atomistic unit cell structure, and large FE polarization. Strain engineering can effectively modulate the FE switching barrier height for facilitating FE switching. The effect of the piezoelectric property on the FE switching barrier heights is also examined.
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 4
DOI: 10.1063/5.0028611
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“Atomic-resolution interfacial structures and diffusion kinetics in Gd/Bi0.5Sb1.5Te3 magnetocaloric/thermoelectric composites”. Wei P, Ke B, Xing L, Li C, Ma S, Nie X, Zhu W, Sang X, Zhang Q, Van Tendeloo G, Zhao W, Materials Characterization 163, 110240 (2020). http://doi.org/10.1016/J.MATCHAR.2020.110240
Abstract: The demand of a full solid-state cooling technology based on magnetocaloric and thermoelectric effects has led to a growing interest in screening candidate materials with high-efficiency cooling performance, which also stimulates the exploration of magnetocaloric/thermoelectric hybrid cooling materials. A series of Gd/Bi0.5Sb1.5Te3 composites was fabricated in order to develop the hybrid cooling technology. The chemical composition, phase structure and diffusion kinetics across the reaction layers in Gd/Bi0.5Sb1.5Te3 composites were analyzed at different reaction temperatures. Micro-area elemental analysis indicates that the formation of interfacial phases is dominated by the diffusion of Gd and Te while the diffusion of Bi and Sb is impeded. The interfacial phases, including GdTe2, GdTe3, and intermediate phases GdTex, are identified by atomic-resolution electron microscopy. The concentration modulation of Gd and Te is adapted by altering the stacking of the Te square-net sheets and the corrugated GdTe sheets. Boltzmann-Marano analysis was applied to reveal the diffusion kinetics of Gd and Te in the interfacial layers. The diffusion coefficients of Te in GdTe2 and GdTe3 are much higher than that of Gd while in GdTe the situation is reversed. This study provides a clear picture to understand the interfacial phase structures down to an atomic scale as well as the interfacial diffusion kinetics in Gd/Bi0.5Sb1.5Te3 hybrid cooling materials.
Keywords: A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
Impact Factor: 4.7
Times cited: 1
DOI: 10.1016/J.MATCHAR.2020.110240
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“Cationic clathrate of type-III Ge172-xPxTey (y\approx21,5, x\approx2y) : synthesis, crystal structure and thermoelectric properties”. Kirsanova MA, Mori T, Maruyama S, Abakumov AM, Van Tendeloo G, Olenev A, Shevelkov AV, Inorganic chemistry 52, 8272 (2013). http://doi.org/10.1021/ic401203r
Abstract: A first germanium-based cationic clathrate of type-III, Ge129.3P42.7Te21.53, was synthesized and structurally characterized (space group P42/mnm, a = 19.948(3) Å, c = 10.440(2) Å, Z = 1). In its crystal structure, germanium and phosphorus atoms form three types of polyhedral cages centered with Te atoms. The polyhedra share pentagonal and hexagonal faces to form a 3D framework. Despite the complexity of the crystal structure, the Ge129.3P42.7Te21.53 composition corresponds to the Zintl counting scheme with a good accuracy. Ge129.3P42.7Te21.53 demonstrates semiconducting/insulating behavior of electric resistivity, high positive Seebeck coefficient (500 μV K1 at 300 K), and low thermal conductivity (<0.92 W m1 K1) within the measured temperature range.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 4.857
Times cited: 3
DOI: 10.1021/ic401203r
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“Synthesis, structure, and transport properties of type-I derived clathrate Ge46-xPxSe8-y (x=15.4(1), y=0-2.65) with diverse host-guest bonding”. Kirsanova MA, Mori T, Maruyama S, Matveeva, Batuk D, Abakumov AM, Gerasimenko AV, Olenev AV, Grin Y, Shevelkov AV, Inorganic chemistry 52, 577 (2013). http://doi.org/10.1021/ic3011025
Abstract: A first clathrate compound with selenium guest atoms, [Ge46-xPx]Se8-y square(y) (x = 15.4(1); y = 0-2.65; square denotes a vacancy), was synthesized as a single-phase and structurally characterized. It crystallizes in the space group Fm (3) over bar with the unit cell parameter a varying from 20.310(2) to 20.406(2) angstrom and corresponding to a 2 x 2 x 2 supercell of a usual clathrate-I structure. The superstructure is formed due to the symmetrical arrangement of the three-bonded framework atoms appearing as a result of the framework transformation of the parent clathrate-I structure. Selenium guest atoms occupy two types of polyhedral cages inside the positively charged framework; all selenium atoms in the larger cages form a single covalent bond with the framework atoms, relating the title compounds to a scanty family of semiclathrates. According to the measurements of electrical resistivity and Seebeck coefficient, [Ge46-xPx]Se8-y square(y) is an n-type semiconductor with E-g = 0.41 eV for x = 15.4(1) and y = 0; it demonstrates the maximal thermoelectric power factor of 2.3 x 10(-5) W K-2 m(-1) at 660 K.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 4.857
Times cited: 14
DOI: 10.1021/ic3011025
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“Effect of Cysteine Oxidation in SARS-CoV-2 Receptor-Binding Domain on Its Interaction with Two Cell Receptors: Insights from Atomistic Simulations”. Ghasemitarei M, Privat-Maldonado A, Yusupov M, Rahnama S, Bogaerts A, Ejtehadi MR, Journal Of Chemical Information And Modeling 62, 129 (2022). http://doi.org/10.1021/acs.jcim.1c00853
Abstract: Binding of the SARS-CoV-2 S-glycoprotein to cell receptors is vital for the entry of the virus into cells and subsequent infection. ACE2 is the main cell receptor for SARS-CoV-2, which can attach to the C-terminal receptor-binding domain (RBD) of the SARS-CoV-2 S-glycoprotein. The GRP78 receptor plays an anchoring role, which attaches to the RBD and increases the chance of other RBDs binding to ACE2. Although high levels of reactive oxygen and nitrogen species (RONS) are produced during viral infections, it is not clear how they affect the RBD structure and its binding to ACE2 and GRP78. In this research, we apply molecular dynamics simulations to study the effect of oxidation of the highly reactive cysteine (Cys) amino acids of the RBD on its binding to ACE2 and GRP78. The interaction energy of both ACE2 and GRP78 with the whole RBD, as well as with the RBD main regions, is compared in both the native and oxidized RBDs. Our results show that the interaction energy between the oxidized RBD and ACE2 is strengthened by 155 kJ/mol, increasing the binding of the RBD to ACE2 after oxidation. In addition, the interaction energy between the RBD and GRP78 is slightly increased by 8 kJ/mol after oxidation, but this difference is not significant. Overall, these findings highlight the role of RONS in the binding of the SARS-CoV-2 S-glycoprotein to host cell receptors and suggest an alternative mechanism by which RONS could modulate the entrance of viral particles into the cells.
Keywords: A1 Journal article; Pharmacology. Therapy; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 5.6
DOI: 10.1021/acs.jcim.1c00853
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