Materials Science (cond-mat.mtrl-sci)

Abstract: Size- and shape- dependent unique properties of the metal halide perovskite nanocrystals make them promising building blocks for constructing various electronic and optoelectronic devices. These unique properties together with their easy colloidal synthesis render them efficient nanoscale functional components for multiple applications ranging from light emission devices to energy conversion and storage devices. Recently, two-dimensional (2D) metal halide perovskites in the form of nanosheets (NSs) or nanoplatelets (NPls) are being intensively studied due to their promising 2D geometry which is more compatible with the conventional electronic and optoelectronic device structures where film-like components are employed. In particular, 2D perovskites exhibit unique thickness-dependent properties due to the strong quantum confinement effect, while enabling the bandgap tuning in a wide spectral range. In this review the synthesis procedures of 2D perovskite nanostructures will be summarized, while the application-related properties together with the corresponding applications will be extensively discussed. In addition, perovskite nanocrystals/2D material heterostructures will be reviewed in detail. Finally, the wide application range of the 2D perovskite-based structures developed to date, including pure perovskites and their heterostructures, will be presented while the improved synergetic properties of the multifunctional materials will be discussed in a comprehensive way.

Abstract: Graphene is a powerful membrane prototype for both applications and fundamental research. Rheological phenomena including indentation, twisting, and wrinkling in deposited and suspended graphene are actively investigated to unravel the mechanical laws at the nanoscale. Most studies focused on isotropic set-ups, while realistic graphene membranes are often subject to strongly anisotropic constraints, with important consequences for the rheology, strain, indentation, and friction in engineering conditions.

Abstract: By interlayer sliding in van der Waals (vdW) materials, the switching electric polarization of ultrathin ferroelectric materials leads to the widely studied slidetronics. In this work, we report that such sliding can further tailor anharmonic effects and hence thermal transport properties due to the changed intrinsic coupling between atomic layers. And we propose an unprecedented concept dubbed as slidephononics, where the phonons and associated physical properties can be controlled by varying the intrinsic stacking configurations of slidetronic vdW materials. Based on the state-of-the-art first-principles calculations, it is demonstrated that the thermal conductivity of boron nitride (BN) bilayers can be significantly modulated (by up to four times) along the sliding pathways. Detailed analysis reveals that the variation of thermal conductivities can be attributed to the tunable (de-)coupling of the out-of-plane acoustic phonon branches with the other phonon modes, which is induced by the interlayer charge transfer. Such strongly modulated thermal conductivity via interlayer sliding in vdW materials paves the way to engineer thermal management materials in emerging vdW electronic devices, which would shed light on future studies of slidephononics.

Abstract: We analyzed the X-ray photoemission spectra (XPS) of carbon 1s states in graphene and oxygen-intercalated graphene grown on SiC(0001) using Bayesian spectroscopy. To realize highly accurate spectral decomposition of the XPS spectra, we proposed a framework for discovering physical constraints from the absence of prior quantified physical knowledge, in which we designed the prior probabilities based on the found constraints and the physically required conditions. This suppresses the exchange of peak components during replica exchange Monte Carlo iterations and makes possible to decompose XPS in the case where a reliable structure model or a presumable number of components is not known. As a result, we have successfully decomposed XPS of one monolayer (1ML), two monolayers (2ML), and quasi-freestanding 2ML (qfs-2ML) graphene samples deposited on SiC substrates with the meV order precision of the binding energy, in which the posterior probability distributions of the binding energies were obtained distinguishably between the different components of buffer layer even though they are observed as hump and shoulder structures because of their overlapping.

Abstract: Equilibrium atomic configuration and electronic structure of the (001) surface of IV-VI semiconductors PbTe, PbSe, SnTe and SnSe, is studied using the density functional theory (DFT) methods. At surfaces of all those compounds, the displacements of ions from their perfect lattice sites reveal two features characteristic of the rock salt crystals. First, the ionic displacements occur only along the direction perpendicular to the surface, and they exhibit the rumpling effect, i.e., the vertical shifts of cations and anions differ. Second, the interlayer spacing of the first few monolayers at the surface oscillates. Our results are in good agreement with the previous X-ray experimental data and theoretical results where available. They also are consistent with the presence of two {110} mirror planes at the (001) surface of the rock salt. One the other hand, experiments preformed for the topological Pb$_{1-x}$Sn$_x$ Se alloy indicate breaking of the mirror symmetry due to a large 0.3 {\AA} relative displacement of the cation and anion sublattices at the surface, which induces the opening of the gap of the Dirac cones. Our results for Pb$_{1-x}$Sn$_x$Se including the simulated STM images, are in contradiction with these findings, since surface reconstructions with broken symmetry are never the ground state configurations. The impact of the theoretically determined surface configurations and of the chemical disorder on the surface states is analyzed.

Abstract: Magnetic properties of electrical steel are usually measured on Single Sheet Testers, Epstein frames or ring cores. Due to the geometric dimensions and measurement principles of these standardized setups, the fundamental microstructural influences on the magnetic behavior, e.g., deformation structures, crystal orientation or grain boundaries, are difficult to separate and quantify. In this paper, a miniaturized Single Sheet Tester is presented that allows the characterization of industrial steel sheets as well as from in size limited single, bi- and oligocrystals starting from samples with dimensions of 10x22 mm. Thereby, the measurement of global magnetic properties is coupled with microstructural analysis methods to allow the investigation of micro scale magnetic effects. An effect of grain orientation, grain boundaries and deformation structures has already been identified with the presented experimental setup. In addition, a correction function is introduced to allow quantitative comparisons between differently sized Single Sheet Testers. This approach is not limited to the presented Single Sheet Tester geometry, but applicable for the comparison of results of differently sized Single Sheet Testers. The results of the miniaturized Single Sheet Tester were validated on five industrial electrical steel grades. Furthermore, first results of differently oriented single crystals as well as measurements on grain-oriented electrical steel are shown to prove the additional value of the miniaturized Single Sheet Tester geometry.

Abstract: In the presented research, the intergranular elastic interaction and the second-order plastic incompatibility stress in textured ferritic and austenitic steels were investigated by means of diffraction. The lattice strains were measured inside the samples by the multiple reflection method using high energy X-rays diffraction during uniaxial in situ tensile tests. Comparing experiment with various models of intergranular interaction, it was found that the Eshelby-Kr\"oner model correctly approximates the X-ray stress factors (XSFs) for different reflections hkl and scattering vector orientations. The verified XSFs were used to investigate the evolution of the first and second-order stresses in both austenitic and ferritic steels. It was shown that considering only the elastic anisotropy, the non-linearity of $\sin^2{\psi}$ plots cannot be explained by crystallographic texture. Therefore, a more advanced method based on elastic-plastic self-consistent modeling (EPSC) is required for the analysis. Using such methodology the non-linearities of $\cos^2{\phi}$ plots were explained, and the evolutions of the first and second-order stresses were determined. It was found that plastic deformation of about 1- 2% can completely exchange the state of second-order plastic incompatibility stresses.

Abstract: Time-reversal symmetry (TRS) is pivotal for materials optical, magnetic, topological, and transport properties. Chiral phonons, characterized by atoms rotating unidirectionally around their equilibrium positions, generate dynamic lattice structures that break TRS. Here we report that coherent chiral phonons, driven by circularly polarized terahertz light pulses, can polarize the paramagnetic spins in CeF3 like a quasi-static magnetic field on the order of 1 Tesla. Through time-resolved Faraday rotation and Kerr ellipticity, we found the transient magnetization is only excited by pulses resonant with phonons, proportional to the angular momentum of the phonons, and growing with magnetic susceptibility at cryogenic temperatures, as expected from the spin-phonon coupling model. The time-dependent effective magnetic field quantitatively agrees with that calculated from phonon dynamics. Our results may open a new route to directly investigate mode-specific spin-phonon interaction in ultrafast magnetism, energy-efficient spintronics, and non-equilibrium phases of matter with broken TRS.