“Modeling the capacitance-voltage response of In0.53Ga0.47As metal-oxide-semiconductor structures : charge quantization and nonparabolic corrections”. O'Regan TP, Hurley PK, Sorée B, Fischetti MV, Applied Physics Letters 96, 213514 (2010). http://doi.org/10.1063/1.3436645
Abstract: The capacitance-voltage (C-V) characteristic is calculated for p-type In<sub>0.53</sub>Ga<sub>0.47</sub>As metal-oxide-semiconductor (MOS) structures based on a self-consistent PoissonSchrödinger solution. For strong inversion, charge quantization leads to occupation of the satellite valleys which appears as a sharp increase in the capacitance toward the oxide capacitance. The results indicate that the charge quantization, even in the absence of interface defects (D<sub>it</sub>), is a contributing factor to the experimental observation of an almost symmetric C-V response for In<sub>0.53</sub>Ga<sub>0.47</sub>As MOS structures. In addition, nonparabolic corrections are shown to enhance the depopulation of the Γ valley, shifting the capacitance increase to lower inversion charge densities.
Keywords: A1 Journal article; Electron Microscopy for Materials Science (EMAT);
Impact Factor: 3.411
Times cited: 26
DOI: 10.1063/1.3436645
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“Nucleation of superconductivity in mesoscopic star-shaped superconductors”. Dikin DA, Chandrasekhar V, Misko VR, Fomin VM, Devreese JT, European Physical Journal B 34, 231 (2003). http://doi.org/10.1140/epjb/e2003-00216-2
Keywords: A1 Journal article; Electron Microscopy for Materials Science (EMAT);
Impact Factor: 1.461
Times cited: 5
DOI: 10.1140/epjb/e2003-00216-2
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“On the Ginzburg-Landau analysis of a mixed s-dx2-y2-wave superconducting mesoscopic square”. Misko VR, Fomin VM, Devreese JT, Moshchalkov VV, Solid State Communications 114, 499 (2000). http://doi.org/10.1016/S0038-1098(00)00090-9
Keywords: A1 Journal article; Electron Microscopy for Materials Science (EMAT);
Impact Factor: 1.554
Times cited: 2
DOI: 10.1016/S0038-1098(00)00090-9
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“On the superconducting phase boundary for a mesoscopic square loop”. Fomin VM, Misko VR, Devreese JT, Moshchalkov VV, Solid State Communications 101, 303 (1997)
Keywords: A1 Journal article; Electron Microscopy for Materials Science (EMAT);
Impact Factor: 1.554
Times cited: 39
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“Oxidation and degradation of native wheat starch by acidic bromate in water at room temperature”. Komulainen S, Verlackt C, Pursiainen J, Lajunen M, Carbohydrate Polymers 93, 73 (2013). http://doi.org/10.1016/j.carbpol.2012.06.001
Abstract: Native wheat starch was oxidized by benign acidic bromate in water at room temperature. HPLC-ELSD study indicated that starch degraded in the course of oxidation but it still had a polymeric structure characterized by H-1, C-13, HSQC and HMBC NMR measurements. Products were generally water-soluble fragments but the use of a short reaction time and dilute reaction mixture yielded water-insoluble products. Titration of the products showed, that the increase of the starch content and reaction time increased the content of carbonyl and carboxyl groups in the range of 0.5-2.5% and 1.7-17.2%, respectively, in the product fragments. A mechanism for the oxidation reaction was proposed. (C) 2012 Elsevier Ltd. All rights reserved.
Keywords: A1 Journal article; Electron Microscopy for Materials Science (EMAT);
Impact Factor: 4.811
Times cited: 32
DOI: 10.1016/j.carbpol.2012.06.001
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“Phase boundaries of superconducting mesoscopic square loops”. Fomin VM, Misko VR, Devreese JT, Moshchalkov VV, 249/251, 476 (1998)
Keywords: A1 Journal article; Electron Microscopy for Materials Science (EMAT);
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“Phase boundaries of superconducting mesoscopic square loops”. Fomin VM, Misko VR, Devreese JT, Moshchalkov VV, 12th International Conference on the Electronic Properties of Two-Dimensional Systems (EP2DS), Tokyo, 835 (1997)
Keywords: A1 Journal article; Electron Microscopy for Materials Science (EMAT);
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“Quantum transport in a cylindrical sub-0.1 μm silicon-based MOSFET”. Balaban SN, Pokatilov EP, Fomin VM, Gladilin VN, Devreese JT, Magnus W, Schoenmaker W, van Rossum M, Sorée B, Solid-State Electronics 46, 435 (2002). http://doi.org/10.1016/S0038-1101(01)00117-4
Keywords: A1 Journal article; Electron Microscopy for Materials Science (EMAT);
Impact Factor: 1.58
Times cited: 16
DOI: 10.1016/S0038-1101(01)00117-4
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“Some properties of a model liquid of C60 buckyballs”. Alonso JA, López MJ, March NH, Lamoen D, Physics And Chemistry Of Liquids 40, 457 (2002). http://doi.org/10.1080/00319100290010809
Keywords: A1 Journal article; Electron Microscopy for Materials Science (EMAT);
Impact Factor: 1.145
Times cited: 4
DOI: 10.1080/00319100290010809
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“Spectral current-voltage analysis of kesterite solar cells”. Buffière M, Brammertz G, Oueslati S, El Anzeery H, Bekaert J, Ben Messaoud K, Köble C, Khelifi S, Meuris M, Poortmans J, Journal Of Physics D-Applied Physics 47, 175101 (2014). http://doi.org/10.1088/0022-3727/47/17/175101
Abstract: Current-voltage analysis using different optical band pass filters has been performed on Cu2ZnSnSe4 and Cu2ZnSn(S, Se)(4) thin-film solar cells. When using red or orange light (i.e. wavelengths above 600 nm), a distortion appears in the I-V curve of the Cu2ZnSnSe4 solar cell, indicating an additional potential barrier to the current flow in the device for these conditions of illumination. This barrier is reduced when using a Cu2ZnSn(S, Se)(4) absorber. Numerical simulations demonstrate that the barrier visible under red light could be explained by a positive conduction band offset at the front interface coupled with compensating defects in the buffer layer.
Keywords: A1 Journal article; Electron Microscopy for Materials Science (EMAT);
Impact Factor: 2.588
Times cited: 25
DOI: 10.1088/0022-3727/47/17/175101
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“Stability of vortex-antivortex “molecules&rdquo, in mesoscopic superconducting triangles”. Misko VR, Fomin VM, Devreese JT, Moshchalkov VV, 3rd International Symposium on Mesoscopic Superconductivity and, Spintronics, MAR 01-04, 2004, Atsug, 191 (2005). http://doi.org/10.1142/9789812701619_0030
Abstract: We have revealed thermodynamically stable vortex-antivortex configurations in mesoscopic type I superconducting equilateral triangles. The revealed effect is explained by two factors: (i) vortex confinement in mesoscopic triangles and (ii) appearance of the vortex-antivortex repulsion in mesoscopic type I superconductor triangles in the vicinity of the dual point. The stability of the obtained solutions is examined as a function of material and external parameters – the Ginzburg-Landau parameter K and temperature – as well as a function of a distortion of the sample's shape. The vortex-antivortex. “molecule” turns out to be stable in a wide range of the parameters that makes it possible its experimental visualization.
Keywords: A1 Journal article; Electron Microscopy for Materials Science (EMAT);
DOI: 10.1142/9789812701619_0030
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“Stability of vortex-antivortex molecules in mesoscopic superconducting triangles”. Misko VR, Fomin VM, Devreese JT, Moshchalkov VV, Physica C-Superconductivity And Its Applications 404, 251 (2004). http://doi.org/10.1016/j.physc.2003.11.043
Keywords: A1 Journal article; Electron Microscopy for Materials Science (EMAT);
Impact Factor: 1.404
Times cited: 2
DOI: 10.1016/j.physc.2003.11.043
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“Stable vortex-antivortex molecules in mesoscopic superconducting triangles”. Misko VR, Fomin VM, Devreese JT, Moshchalkov VV, Physical Review Letters 90, 147003 (2003). http://doi.org/10.1103/PhysRevLett.90.147003
Keywords: A1 Journal article; Electron Microscopy for Materials Science (EMAT);
Impact Factor: 8.462
Times cited: 103
DOI: 10.1103/PhysRevLett.90.147003
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“Strong enhancement of superconductivity in a nanosized Pb bridge”. Misko VR, Fomin VM, Devreese JT, Physical Review B 64, 014517 (2001). http://doi.org/10.1103/PhysRevB.64.014517
Keywords: A1 Journal article; Electron Microscopy for Materials Science (EMAT);
Impact Factor: 3.836
Times cited: 28
DOI: 10.1103/PhysRevB.64.014517
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“Superconducting mesoscopic square loop”. Fomin VM, Misko VR, Devreese JT, Moshchalkov VV, Physical Review B 58, 11703 (1998). http://doi.org/10.1103/PhysRevB.58.11703
Keywords: A1 Journal article; Electron Microscopy for Materials Science (EMAT);
Impact Factor: 3.836
Times cited: 43
DOI: 10.1103/PhysRevB.58.11703
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“Superconducting mesoscopic square loops: phase boundaries and magnetization”. Devreese JT, Fomin VM, Misko VR, Moshchalkov VV, 1/2, 33 (1998)
Keywords: A1 Journal article; Electron Microscopy for Materials Science (EMAT);
Times cited: 1
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“Superconductivity in mesoscopic high-Tc superconducting particles”. Ivanov VA, Misko VR, Fomin VM, Devreese JT, Solid State Communications 125, 439 (2003). http://doi.org/10.1016/S0038-1098(02)00757-3
Keywords: A1 Journal article; Electron Microscopy for Materials Science (EMAT);
Impact Factor: 1.554
Times cited: 3
DOI: 10.1016/S0038-1098(02)00757-3
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“Tuning the Fermi level of SiO2-supported single-layer graphene by thermal annealing”. Nourbakhsh A, Cantoro M, Klekachev A, Clemente F, Sorée B, van der Veen MH, Vosch T, Stesmans A, Sels B, de Gendt S, Journal Of Physical Chemistry C 114, 6894 (2010). http://doi.org/10.1021/jp910085n
Abstract: The effects of thermal annealing in inert Ar gas atmosphere of SiO2-supported, exfoliated single-layer graphene are investigated in this work. A systematic, reproducible change in the electronic properties of graphene is observed after annealing. The most prominent Raman features in graphene, the G and 2D peaks, change in accord to what is expected in the case of hole doping. The results of electrical characterization performed on annealed, back-gated field-effect graphene devices show that the neutrality point voltage VNP increases monotonically with the annealing temperature, confirming the occurrence of excess hole accumulation. No degradation of the structural properties of graphene is observed after annealing at temperatures as high as 400 °C. Thermal annealing of single-layer graphene in controlled Ar atmosphere can therefore be considered a technique to reproducibly modify the electronic structure of graphene by tuning its Fermi level.
Keywords: A1 Journal article; Electron Microscopy for Materials Science (EMAT);
Impact Factor: 4.536
Times cited: 54
DOI: 10.1021/jp910085n
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“Vortex states in a mescopic superconducting triangle”. Misko VR, Fomin VM, Devreese JT, Moshchalkov VV, Physica C-Superconductivity And Its Applications 369, 361 (2002). http://doi.org/10.1016/S0921-4534(01)01277-1
Keywords: A1 Journal article; Electron Microscopy for Materials Science (EMAT);
Impact Factor: 1.404
Times cited: 14
DOI: 10.1016/S0921-4534(01)01277-1
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“Vortex states in a multi-conoid superconducting nanosized bridge”. Misko VR, Fomin VM, Devreese JT, Physica C-Superconductivity And Its Applications 369, 356 (2002). http://doi.org/10.1016/S0921-4534(01)01276-X
Keywords: A1 Journal article; Electron Microscopy for Materials Science (EMAT);
Impact Factor: 1.404
Times cited: 1
DOI: 10.1016/S0921-4534(01)01276-X
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“Survival of the Dirac points in rippled graphene”. Covaci L, Berciu M, Physical Review Letters 100, 256405 (2008). http://doi.org/10.1103/PhysRevLett.100.256405
Abstract: We study the effects of the rippling of a graphene sheet on quasiparticle dispersion. This is achieved using a generalization to the honeycomb lattice of the momentum average approximation, which is accurate for all coupling strengths and at all energies. We show that even though the position of the Dirac points may move and the Fermi speed can be renormalized significantly, quasiparticles with very long lifetimes survive near the Dirac points even for very strong couplings.
Keywords: A1 Journal article; Electron Microscopy for Materials Science (EMAT);
Impact Factor: 8.462
Times cited: 15
DOI: 10.1103/PhysRevLett.100.256405
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“Strength, toughness and aging stability of highly-translucent Y-TZP ceramics for dental restorations”. Zhang F, Inokoshi M, Batuk M, Hadermann J, Naert I, Van Meerbeek B, Vleugels J, Dental Materials 32, e327 (2016). http://doi.org/10.1016/j.dental.2016.09.025
Abstract: OBJECTIVE: The aim was to evaluate the optical properties, mechanical properties and aging stability of yttria-stabilized zirconia with different compositions, highlighting the influence of the alumina addition, Y2O3 content and La2O3 doping on the translucency. METHODS: Five different Y-TZP zirconia powders (3 commercially available and 2 experimentally modified) were sintered under the same conditions and characterized by X-ray diffraction with Rietveld analysis and scanning electron microscopy (SEM). Translucency (n=6/group) was measured with a color meter, allowing to calculate the translucency parameter (TP) and the contrast ratio (CR). Mechanical properties were appraised with four-point bending strength (n=10), single edge V-notched beam (SEVNB) fracture toughness (n=8) and Vickers hardness (n=10). The aging stability was evaluated by measuring the tetragonal to monoclinic transformation (n=3) after accelerated hydrothermal aging in steam at 134 degrees C, and the transformation curves were fitted by the Mehl-Avrami-Johnson (MAJ) equation. Data were analyzed by one-way ANOVA, followed by Tukey's HSD test (alpha=0.05). RESULTS: Lowering the alumina content below 0.25wt.% avoided the formation of alumina particles and therefore increased the translucency of 3Y-TZP ceramics, but the hydrothermal aging stability was reduced. A higher yttria content (5mol%) introduced about 50% cubic zirconia phase and gave rise to the most translucent and aging-resistant Y-TZP ceramics, but the fracture toughness and strength were considerably sacrificed. 0.2mol% La2O3 doping of 3Y-TZP tailored the grain boundary chemistry and significantly improved the aging resistance and translucency. Although the translucency improvement by La2O3 doping was less effective than for introducing a substantial amount of cubic zirconia, this strategy was able to maintain the mechanical properties of typical 3Y-TZP ceramics. SIGNIFICANCE: Three different approaches were compared to improve the translucency of 3Y-TZP ceramics.
Keywords: A1 Journal article; Electron Microscopy for Materials Science (EMAT);
Impact Factor: 4.07
DOI: 10.1016/j.dental.2016.09.025
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“The corrosion process of sterling silver exposed to a Na2S solution: monitoring and characterizing the complex surface evolution using a multi-analytical approach”. Schalm O, Crabbé, A, Storme P, Wiesinger R, Gambirasi A, Grieten E, Tack P, Bauters S, Kleber C, Favaro M, Schryvers D, Vincze L, Terryn H, Patelli A, Applied Physics A-Materials Science &, Processing 122, 903 (2016). http://doi.org/10.1007/s00339-016-0436-6
Abstract: Many historical ‘silver’ objects are composed of sterling silver, a silver alloy containing small amounts of copper. Besides the dramatic impact of copper on the corrosion process, the chemical composition of the corrosion layer evolves continuously. The evolution of the surface during the exposure to a Na2S solution was monitored by means of visual observation at macroscopic level, chemical analysis at microscopic level and analysis at the nanoscopic level. The corrosion process starts with the preferential oxidation of copper, forming mixtures of oxides and sulphides while voids are being created beneath the corrosion layer. Only at a later stage, the silver below the corrosion layer is consumed. This results in the formation of jalpaite and at a later stage of acanthite. The acanthite is found inside the corrosion layer at the boundaries of jalpaite grains and as individual grains between the jalpaite grains but also as a thin film on top of the corrosion layer. The corrosion process could be described as a sequence of 5 subsequent surface states with transitions between these states.
Keywords: A1 Journal article; Electron Microscopy for Materials Science (EMAT);
Impact Factor: 1.455
Times cited: 9
DOI: 10.1007/s00339-016-0436-6
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“Atomically resolved EELS mapping of the interfacial structure of epitaxially strained LaNiO3/LaAlO3 superlattices”. N Gauquelin E Benckiser M K Kinyanjui M Wu Y Lu G Christiani G Logvenov H-U Habermeier U Kaiser B Keimer and G A Botton, Physical Review B 90, 195140 (2014). http://doi.org/10.1103/PhysRevB.90.195140
Abstract: The interfacial atomic structure of a metallic LaNiO3/LaAlO3 superlattice grown on a LaSrAlO4 substrate was
investigated using a combination of atomically resolved electron energy loss spectroscopy (EELS) at the Al K,
Al L2,3, Sr L2,3, Ni L2,3, La M4,5, and O K edges as well as hybridization mapping of selected features of the O
K-edge fine structure.We observe an additional La1−xSrxAl1−yNiyO3 layer at the substrate-superlattice interface,
possibly linked to diffusion of Al and Sr into the growing film or a surface reconstruction due to Sr segregation.
The roughness of the LaNiO3/LaAlO3 interfaces is found to be on average around one pseudocubic unit cell. The
O K-edge EELS spectra revealed reduced spectral weight of the prepeak derived from Ni-O hybridized states in
the LaNiO3 layers. We rule out oxygen nonstoichiometry of the LaNiO3 layers and discuss changes in the Ni-O
hybridization due to heterostructuring as possible origin.
Keywords: A1 Journal Article; Electron Microscopy for Materials Science (EMAT) ;
Times cited: 17
DOI: 10.1103/PhysRevB.90.195140
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“Local lattice distortion and anisotropic modulation in Epitaxially Strained LaNiO3/LaAlO3 hetero-structures”. M K Kinyanjui N Gauquelin E Benckiser H –U Habermeier B Keimer U Kaiser and GA Botton, Applied Physics Letters 104, 221909 (2014). http://doi.org/10.1063/1.4881557
Abstract: Using a complementary combination of x-ray diffraction and atomically resolved imaging we investigated the lattice structure of epitaxial LaNiO3/LaAlO3 superlattices grown on a compressive-strain inducing LaSrAlO4 (001) substrate. A refinement of the structure obtained from the x-ray data revealed the monoclinic I 2/c 1 1 space group. The (Ni/Al)O6 octahedral rotation angle perpendicular to the superlattice plane is enhanced, and the one parallel to the plane is reduced with respect to the corresponding bulk values. High-angle annular dark field imaging was used to determine the lattice parameters within the superlattice unit cell. High-resolution electron microscopy images of the oxygen atoms are consistent with the x-ray results.
Keywords: A1 Journal Article; Electron Microscopy for Materials Science (EMAT) ;
Times cited: 22
DOI: 10.1063/1.4881557
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“Cobalt location in p -CoO x / n -SnO 2 nanocomposites: Correlation with gas sensor performances”. Vladimirova SA, Rumyantseva MN, Filatova DG, Chizhov AS, Khmelevsky NO, Konstantinova EA, Kozlovsky VF, Marchevsky AV, Karakulina OM, Hadermann J, Gaskov AM, Journal Of Alloys And Compounds 721, 249 (2017). http://doi.org/10.1016/j.jallcom.2017.05.332
Abstract: Nanocomposites CoOx/SnO2 based on tin oxide powders with different crystallinity have been prepared by wet chemical synthesis and characterized in detail by ICP-MS, XPS, EPR, XRD, HAADF-STEM imaging and EDX-STEM mapping. It was shown that cobalt is distributed differently between the bulk and surface of SnO2 nanocrystals, which depends on the crystallinity of the SnO2 matrix. The measurements of gas sensor properties have been carried out during exposure to CO (10 ppm), and H2S (2 ppm) in dry air. The decrease of sensor signal toward CO was attributed to high catalytic activity of Co3O4 leading to oxidation of carbon monoxide entirely on the surface of catalyst particles. The formation of a p-CoOx/n-SnO2 heterojunction results in high sensitivity of nanocomposites in H2S detection. The conductance significantly changed in the presence of H2S, which was attributed to the formation of metallic cobalt sulfide and removal of the p – n junction.
Keywords: A1 Journal Article; Electron Microscopy for Materials Science (EMAT) ;
Impact Factor: 3.133
DOI: 10.1016/j.jallcom.2017.05.332
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“Influence of Mono- and Bimetallic PtOx, PdOx, PtPdOx Clusters on CO Sensing by SnO2 Based Gas Sensors”. Kutukov P, Rumyantseva M, Krivetskiy V, Filatova D, Batuk M, Hadermann J, Khmelevsky N, Aksenenko A, Gaskov A, Nanomaterials 8, 917 (2018). http://doi.org/10.3390/nano8110917
Abstract: To obtain a nanocrystalline SnO2 matrix and mono- and bimetallic nanocomposites SnO2/Pd, SnO2/Pt, and SnO2/PtPd, a flame spray pyrolysis with subsequent impregnation was used. The materials were characterized using X-ray diffraction (XRD), a single-point BET method, transmission electron microscopy (TEM), and high angle annular dark field scanning transmission electron microscopy (HAADF-STEM) with energy dispersive X-ray (EDX) mapping. The electronic state of the metals in mono- and bimetallic clusters was determined using X-ray photoelectron spectroscopy (XPS). The active surface sites were investigated using the Fourier Transform infrared spectroscopy (FTIR) and thermo-programmed reduction with hydrogen (TPR-H-2) methods. The sensor response of blank SnO2 and nanocomposites had a carbon monoxide (CO) level of 6.7 ppm and was determined in the temperature range 60-300 degrees C in dry (Relative Humidity (RH) = 0%) and humid (RH = 20%) air. The sensor properties of the mono- and bimetallic nanocomposites were analyzed on the basis of information on the electronic state, the distribution of modifiers in SnO2 matrix, and active surface centers. For SnO2/PtPd, the combined effect of the modifiers on the electrophysical properties of SnO2 explained the inversion of sensor response from n- to p-types observed in dry conditions.
Keywords: A1 Journal Article; Electron Microscopy for Materials Science (EMAT) ;
Impact Factor: 3.553
Times cited: 7
DOI: 10.3390/nano8110917
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“Inverse heavy-atom effect in near infrared photoluminescent gold nanoclusters”. Pramanik G, Kvakova K, Thottappali MA, Rais D, Pfleger J, Greben M, El-Zoka A, Bals S, Dracinsky M, Valenta J, Cigler P, Nanoscale 13, 10462 (2021). http://doi.org/10.1039/D1NR02440J
Abstract: Fluorophores functionalized with heavy elements show enhanced intersystem crossing due to increased spin–orbit coupling, which in turn shortens the fluorescence decay lifetime (<italic>τ</italic><sup>PL</sup>). This phenomenon is known as the heavy-atom effect (HAE). Here, we report the observation of increased<italic>τ</italic><sup>PL</sup>upon functionalisation of near-infrared photoluminescent gold nanoclusters with iodine. The heavy atom-mediated increase in<italic>τ</italic><sup>PL</sup>is in striking contrast with the HAE and referred to as inverse HAE. Femtosecond and nanosecond transient absorption spectroscopy revealed overcompensation of a slight decrease in lifetime of the transition associated with the Au core (ps) by a large increase in the long-lived triplet state lifetime associated with the Au shell, which contributed to the observed inverse HAE. This unique observation of inverse HAE in gold nanoclusters provides the means to enhance the triplet excited state lifetime.
Keywords: A1 Journal Article; Electron Microscopy for Materials Science (EMAT) ;
Impact Factor: 7.367
Times cited: 7
DOI: 10.1039/D1NR02440J
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“Tailoring Mechanical Properties of a-C:H:Cr Coatings”. Bagherpour A, Baral P, Colla M-S, Orekhov A, Idrissi H, Haye E, Pardoen T, Lucas S, Coatings 13, 2084 (2023). http://doi.org/10.3390/coatings13122084
Abstract: The development of coatings with tunable performances is critical to meet a wide range of technological applications each one with different requirements. Using the plasma-enhanced chemical vapor deposition (PECVD) process, scientists can create hydrogenated amorphous carbon coatings doped with metal (a-C:H:Me) with a broad range of mechanical properties, varying from those resembling polymers to ones resembling diamond. These diverse properties, without clear relations between the different families, make the material selection and optimization difficult but also very rich. An innovative approach is proposed here based on projected performance indices related to fracture energy, strength, and stiffness in order to classify and optimize a-C:H:Me coatings. Four different a-C:H:Cr coatings deposited by PECVD with Ar/C2H2 discharge under different bias voltage and pressures are investigated. A path is found to produce coatings with a selective critical energy release rate between 5–125 J/m2 without compromising yield strength (1.6–2.7 GPa) and elastic limit (≈0.05). Finally, fine-tuned coatings are categorized to meet desired applications under different testing conditions.
Keywords: A1 Journal Article; Electron Microscopy for Materials Science (EMAT) ;
DOI: 10.3390/coatings13122084
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“Additivity of Atomic Strain Fields as a Tool to Strain-Engineering Phase-Stabilized CsPbI3Perovskites”. Teunissen JL, Braeckevelt T, Skvortsova I, Guo J, Pradhan B, Debroye E, Roeffaers MBJ, Hofkens J, Van Aert S, Bals S, Rogge SMJ, Van Speybroeck V, The Journal of Physical Chemistry C 127, 23400 (2023). http://doi.org/10.1021/acs.jpcc.3c05770
Abstract: CsPbI3 is a promising perovskite material for photovoltaic applications in its photoactive perovskite or black phase. However, the material degrades to a photovoltaically inactive or yellow phase at room temperature. Various mitigation strategies are currently being developed to increase the lifetime of the black phase, many of which rely on inducing strains in the material that hinder the black-to-yellow phase transition. Physical insight into how these strategies exactly induce strain as well as knowledge of the spatial extent over which these strains impact the material is crucial to optimize these approaches but is still lacking. Herein, we combine machine learning potential-based molecular dynamics simulations with our in silico strain engineering approach to accurately quantify strained large-scale atomic structures on a nanosecond time scale. To this end, we first model the strain fields introduced by atomic substitutions as they form the most elementary strain sources. We demonstrate that the magnitude of the induced strain fields decays exponentially with the distance from the strain source, following a decay rate that is largely independent of the specific substitution. Second, we show that the total strain field induced by multiple strain sources can be predicted to an excellent approximation by summing the strain fields of each individual source. Finally, through a case study, we illustrate how this additive character allows us to explain how complex strain fields, induced by spatially extended strain sources, can be predicted by adequately combining the strain fields caused by local strain sources. Hence, the strain additivity proposed here can be adopted to further our insight into the complex strain behavior in perovskites and to design strain from the atomic level onward to enhance their sought-after phase stability.
Keywords: A1 Journal Article; Electron Microscopy for Materials Science (EMAT) ;
Impact Factor: 3.7
DOI: 10.1021/acs.jpcc.3c05770
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