Showing papers on "Scattering published in 2020"
17 Dec 2020
TL;DR: In this paper, an essentially microlocal view of Euclidian scattering theory is adopted, and the treatment given here extends beyond the usual confines of scattering theory in that the spectral and scattering theory, at least the elementary part, is covered for the Laplacian associated to a scattering metric on any compact manifold with boundary.
Abstract: There are many approaches to conventional Euclidian scattering theory. In this exposition an essentially microlocal view is adopted. Apart from its intrinsic interest this is intended as preparation for later generalization, to more complicated geometric settings. In fact, the treatment given here extends beyond the usual confines of scattering theory in that the spectral and scattering theory, at least the elementary part, is covered for the Laplacian associated to a ‘scattering metric’ on any compact manifold with boundary.
319 citations
TL;DR: The authors report polarization sensitive photodetectors based on thin tellurium nanosheets with high photoresponsivity in the mid-infrared range and an anisotropic ratio of ∼8 for 2.3 μm illumination to ensure polarized imaging.
Abstract: Next-generation polarized mid-infrared imaging systems generally requires miniaturization, integration, flexibility, good workability at room temperature and in severe environments, etc. Emerging two-dimensional materials provide another route to meet these demands, due to the ease of integrating on complex structures, their native in-plane anisotropy crystal structure for high polarization photosensitivity, and strong quantum confinement for excellent photodetecting performances at room temperature. However, polarized infrared imaging under scattering based on 2D materials has yet to be realized. Here we report the systematic investigation of polarized infrared imaging for a designed target obscured by scattering media using an anisotropic tellurium photodetector. Broadband sensitive photoresponse is realized at room temperature, with excellent stability without degradation under ambient atmospheric conditions. Significantly, a large anisotropic ratio of tellurium ensures polarized imaging in a scattering environment, with the degree of linear polarization over 0.8, opening up possibilities for developing next-generation polarized mid-infrared imaging technology. Photodetectors operating within scattering environment can be realized with anisotropic materials. Here, the authors report polarization sensitive photodetectors based on thin tellurium nanosheets with high photoresponsivity of 3.54 × 102 A/W, detectivity of ~3.01 × 109 Jones in the mid-infrared range and an anisotropic ratio of ∼8 for 2.3 μm illumination to ensure polarized imaging.
214 citations
TL;DR: In this paper, structural properties of post-Minkowskian (PM) gravity are derived, notably within its effective one body (EOB) formulation, by deriving the explicit links between the scattering angle and the two types of potentials entering the Hamiltonian description of PM dynamics.
Abstract: New structural properties of post-Minkowskian (PM) gravity are derived, notably within its effective one body (EOB) formulation. Our results concern both the mass dependence, and the high-energy behavior, of the classical scattering angle. We generalize our previous work by deriving, up to the fourth post-Minkowskian (4PM) level included, the explicit links between the scattering angle and the two types of potentials entering the Hamiltonian description of PM dynamics within EOB theory. We compute the scattering amplitude derived from quantizing the third post-Minkowskian (3PM) EOB radial potential (including the contributions coming from the Born iterations), and point out various subtleties in the relation between perturbative amplitudes and classical dynamics. We highlight an apparent tension between the classical 3PM dynamics derived by Bern et al. [Phys. Rev. Lett. 122, 201603 (2019)PRLTAO0031-900710.1103/PhysRevLett.122.201603], and previous high-energy self-force results [Phys. Rev. D 86, 104041 (2012)PRVDAQ1550-799810.1103/PhysRevD.86.104041], and propose several possible resolutions of this tension. We point out that linear-in-mass-ratio self-force computations can give access to the exact 3PM and 4PM dynamics.
158 citations
TL;DR: A computationally efficient method for calculating carrier scattering rates of solid-state semiconductors and insulators from first principles inputs is developed, enabling its use in high-throughput computational workflows for the accurate screening of carrier mobilities, lifetimes, and thermoelectric power.
Abstract: The electronic transport behaviour of materials determines their suitability for technological applications. We develop an efficient method for calculating carrier scattering rates of solid-state semiconductors and insulators from first principles inputs. The present method extends existing polar and non-polar electron-phonon coupling, ionized impurity, and piezoelectric scattering mechanisms formulated for isotropic band structures to support highly anisotropic materials. We test the formalism by calculating the electronic transport properties of 16 semiconductors and comparing the results against experimental measurements. The present work is amenable for use in high-throughput computational workflows and enables accurate screening of carrier mobilities, lifetimes, and thermoelectric power.
137 citations
TL;DR: In this paper, a list of metals (Rh, Pt, Ir, Nb, Ru, Ni, etc.) with a small product of the bulk resistivity times the bulk electron mean free path was provided.
Abstract: A major challenge for the continued downscaling of integrated circuits is the resistivity increase of Cu interconnect lines with decreasing dimensions. Alternative metals have the potential to mitigate this resistivity bottleneck by either (a) facilitating specular electron interface scattering and negligible grain boundary reflection or (b) a low bulk mean free path that renders resistivity scaling negligible. Recent research suggests that specular electron scattering at the interface between the interconnect metal and the liner layer requires a low density of states at the interface and in the liner (i.e., an insulating liner) and either a smooth epitaxial metal-liner interface or only weak van der Waals bonding as typical for 2D liner materials. The grain boundary contribution to the room-temperature resistivity becomes negligible if the grain size is large (>200 nm or ten times the linewidth for wide or narrow conductors, respectively) or if the electron reflection coefficient is small due to low-energy boundaries and electronic state matching of neighboring grains. First-principles calculations provide a list of metals (Rh, Pt, Ir, Nb, Ru, Ni, etc.) with a small product of the bulk resistivity times the bulk electron mean free path ρo × λ, which is an indicator for suppressed resistivity scaling. However, resistivity measurements on epitaxial layers indicate considerably larger experimental ρo × λ values for many metals, indicating the breakdown of the classical transport models at small (<10 nm) dimensions and suggesting that Ir is the most promising elemental metal for narrow high-conductivity interconnects, followed by Ru and Rh.
134 citations
TL;DR: In this article, the long-range gravitational potential between two scalar particles with arbitrary masses was extracted from the two-to-two elastic scattering amplitude at 2nd Post-Minkowskian order in arbitrary dimensions.
Abstract: We extract the long-range gravitational potential between two scalar particles with arbitrary masses from the two-to-two elastic scattering amplitude at 2nd Post-Minkowskian order in arbitrary dimensions. In contrast to the four-dimensional case, in higher dimensions the classical potential receives contributions from box topologies. Moreover, the kinematical relation between momentum and position on the classical trajectory contains a new term which is quadratic in the tree-level amplitude. A precise interplay between this new relation and the formula for the scattering angle ensures that the latter is still linear in the classical part of the scattering amplitude, to this order, matching an earlier calculation in the eikonal approach. We point out that both the eikonal exponentiation and the reality of the potential to 2nd post-Minkowskian order can be seen as a consequence of unitarity. We finally present closed-form expressions for the scattering angle given by leading-order gravitational potentials for dimensions ranging from four to ten.
127 citations
TL;DR: The leading and, for the first time, next-to-leading order post-Minkowskian finite size corrections to the conservative Hamiltonian, together with their associated scattering amplitudes and scattering angles are computed.
Abstract: Tools from scattering amplitudes and effective field theory have recently been repurposed to derive state-of-the-art results for the black hole binary inspiral in the post-Minkowskian expansion. In the present Letter, we extend this approach to include the tidal effects of mass and current quadrupoles on the conservative dynamics of nonspinning neutron star mergers. We compute the leading and, for the first time, next-to-leading order post-Minkowskian finite size corrections to the conservative Hamiltonian, together with their associated scattering amplitudes and scattering angles. Our expressions are gauge invariant and, in the extreme mass ratio limit, consistent with the dynamics of a tidally deformed test body in a Schwarzschild background. Furthermore, they agree completely with existing results at leading post-Minkowskian and second post-Newtonian orders.
118 citations
TL;DR: In this article, it was shown that the radiation-reaction to the emission of gravitational waves during the large-impact-parameter scattering of two (classical) point masses modifies the conservative scattering angle by an additional contribution of order $G^3$ which involves a high energy (or massless) logarithmic divergence of opposite sign to the one contained in the third-post-Minkowskian result of Bern et al.
Abstract: Working within the post-Minkowskian approach to General Relativity, we prove that the radiation-reaction to the emission of gravitational waves during the large-impact-parameter scattering of two (classical) point masses modifies the conservative scattering angle by an additional contribution of order $G^3$ which involves a high-energy (or massless) logarithmic divergence of opposite sign to the one contained in the third-post-Minkowskian result of Bern et al. [Phys. Rev. Lett. {\bf 122}, 201603 (2019)]. The high-energy limit of the resulting radiation-reaction-corrected (classical) scattering angle is finite, and is found to agree with the one following from the (quantum) eikonal-phase result of Amati, Ciafaloni and Veneziano [ Nucl. Phys. B {\bf 347}, 550 (1990)].
105 citations
101 citations
TL;DR: This work experimentally demonstrates the accurate understanding of charge-carrier scattering is crucial for developing high-performance thermoelectric materials and indicates that single-crystalline Mg3 (Sb,Bi)2 solid solutions can exhibit higher zT compared to poly Crystalline samples.
Abstract: Mg3 (Sb,Bi)2 alloys have recently been discovered as a competitive alternative to the state-of-the-art n-type Bi2 (Te,Se)3 thermoelectric alloys. Previous theoretical studies predict that single crystals Mg3 (Sb,Bi)2 can exhibit higher thermoelectric performance near room temperature by eliminating grain boundary resistance. However, the intrinsic Mg defect chemistry makes it challenging to grow n-type Mg3 (Sb,Bi)2 single crystals. Here, the first thermoelectric properties of n-type Te-doped Mg3 Sb2 single crystals, synthesized by a combination of Sb-flux method and Mg-vapor annealing, is reported. The electrical conductivity and carrier mobility of single crystals exhibit a metallic behavior with a typical T-1.5 dependence, indicating that phonon scattering dominates the charge carrier transport. The absence of any evidence of ionized impurity scattering in Te-doped Mg3 Sb2 single crystals proves that the thermally activated mobility previously observed in polycrystalline materials is caused by grain boundary resistance. Eliminating this grain boundary resistance in the single crystals results in a large enhancement of the weighted mobility and figure of merit zT by more than 100% near room temperature. This work experimentally demonstrates the accurate understanding of charge-carrier scattering is crucial for developing high-performance thermoelectric materials and indicates that single-crystalline Mg3 (Sb,Bi)2 solid solutions can exhibit higher zT compared to polycrystalline samples.
100 citations
TL;DR: In this paper, it was shown that the classical Lippmann-Schwinger equation is in one-to-one correspondence with the energy equation of a relativistic two-body system.
Abstract: Using the implicit function theorem we demonstrate that solutions to the classical part of the relativistic Lippmann-Schwinger equation are in one-to-one correspondence with those of the energy equation of a relativistic two-body system. A corollary is that the scattering angle can be computed from the amplitude itself, without having to introduce a potential. All results are universal and provide for the case of general relativity a very simple formula for the scattering angle in terms of the classical part of the amplitude, to any order in the post-Minkowskian expansion.
TL;DR: This work identifies and characterize the mechanisms behind each and provides a framework that can be used to design any all-dielectric metasurfaces of subwavelength Mie scatterers for spectral modulation.
Abstract: Metasurfaces made up of subwavelength arrays of Mie scatterers can be engineered to control the optical properties of incident light. The hybridization of the fundamental Mie resonances with lattice resonances greatly enhances the scattering cross-section of individual Mie scatterers. Through careful design of the locations of these hybridized modes using two differently engineered hydrogenated amorphous silicon nanorods, we numerically calculate and experimentally fabricate two examples of full color printing; one with spectral colors comparable to the Adobe RGB gamut, and another with gradients of color. We identify and characterize the mechanisms behind each and provide a framework that can be used to design any all-dielectric metasurfaces of subwavelength Mie scatterers for spectral modulation.
20 May 2020
TL;DR: In this article, a multi-layer Born (MLB) model is proposed to recover the 3D refractive index (RI) of biological samples for high-resolution phase tomography.
Abstract: We propose an accurate and computationally efficient 3D scattering model, multi-layer Born (MLB), and use it to recover the 3D refractive index (RI) of thick biological samples. For inverse problems recovering the complex field of thick samples, weak scattering models (e.g., first Born) may fail or underestimate the RI, especially with a large index contrast. Multi-slice (MS) beam propagation methods model multiple scattering to provide more realistic reconstructions; however, MS does not properly account for highly oblique scattering, nor does it model backward scattering. Our proposed MLB model uses a first Born model at each of many slices, accurately capturing the oblique scattering effects and estimating the backward scattering process. When used in conjunction with an inverse solver, the model provides more accurate RI reconstructions for high-resolution phase tomography. Importantly, MLB retains a reasonable computation time that is critical for practical implementation with iterative inverse algorithms.
TL;DR: In this article, a systematical inverse scattering transform for both focusing and defocusing nonlocal (reverse-space-time) modified Korteweg-de Vries (mKdV) equations with non-zero boundary conditions (NZBCs) at infinity is presented.
TL;DR: It is shown that the theoretical description of both processes is closely related, allowing for a principal mapping between them, and, for the first time, the Migdal effect in semiconductors using a crystal form factor is estimated.
Abstract: A key strategy for sub-GeV dark matter direct detection is searches for small ionization signals that arise from dark matter-electron scattering or from the ``Migdal'' effect in dark matter-nucleus scattering. We show that the theoretical description of both processes is closely related, allowing for a principal mapping between them. We explore this for noble-liquid targets and, for the first time, estimate the Migdal effect in semiconductors using a crystal form factor. We present new constraints using XENON10, XENON100, and SENSEI data, and give projections for proposed experiments.
TL;DR: Hollow core fibres of nested antiresonant design are reported, with losses comparable or lower than achievable in solid glass fibres around technologically relevant wavelengths of 660, 850, and 1060 nm, which offers the potential for advances in quantum communications, data transmission, and laser power delivery.
Abstract: For over 50 years, pure or doped silica glass optical fibres have been an unrivalled platform for the transmission of laser light and optical data at wavelengths from the visible to the near infra-red. Rayleigh scattering, arising from frozen-in density fluctuations in the glass, fundamentally limits the minimum attenuation of these fibres and hence restricts their application, especially at shorter wavelengths. Guiding light in hollow (air) core fibres offers a potential way to overcome this insurmountable attenuation limit set by the glass’s scattering, but requires reduction of all the other loss-inducing mechanisms. Here we report hollow core fibres, of nested antiresonant design, with losses comparable or lower than achievable in solid glass fibres around technologically relevant wavelengths of 660, 850, and 1060 nm. Their lower than Rayleigh scattering loss in an air-guiding structure offers the potential for advances in quantum communications, data transmission, and laser power delivery. Hollow core fibers have low light attenuation because the light travels through air rather than glass, but other sources of loss have limited the performance so far. Here the authors design and demonstrate a Nested Antiresonant Nodeless hollow core fiber that has losses competitive with standard solid-core fiber at several important wavelengths.
TL;DR: In this paper, the authors compute the conservative part of the classical scattering angle of two extremal (half-BPS) black holes with minimal charge misalignment at $\mathcal O(G^3)$ using the eikonal approximation and effective field theory.
Abstract: We use $\mathcal N=8$ supergravity as a toy model for understanding the dynamics of black hole binary systems via the scattering amplitudes approach. We compute the conservative part of the classical scattering angle of two extremal (half-BPS) black holes with minimal charge misalignment at $\mathcal O(G^3)$ using the eikonal approximation and effective field theory, finding agreement between both methods. We construct the massive loop integrands by Kaluza-Klein reduction of the known $D$-dimensional massless integrands. To carry out integration we formulate a novel method for calculating the post-Minkowskian expansion with exact velocity dependence, by solving velocity differential equations for the Feynman integrals subject to modified boundary conditions that isolate conservative contributions from the potential region. Motivated by a recent result for universality in massless scattering, we compare the scattering angle to the result found by Bern et. al. in Einstein gravity and find that they coincide in the high-energy limit, suggesting graviton dominance at this order.
TL;DR: In this paper, the authors show that the Migdal effect can contribute significantly to signal rates and has to be included when interpreting experimental results and that the effect can be used to interpret experimental results.
Abstract: As dark matter searches push into the sub-GeV mass range, they look for electrons ionized by direct scattering with dark particles. However, dark matter scattering off nuclei can also produce electrons through the Migdal effect. In this paper the authors show that the Migdal effect can contribute significantly to signal rates and has to be included when interpreting experimental results.
TL;DR: In this paper, a stacking faults modulation strategy was proposed to simultaneously realize high carrier mobility and low lattice thermal conductivity for thermoelectric materials, achieving a peak TE performance of 2.0.
TL;DR: This work combines coarse-grained molecular dynamics simulations with previously measured small-angle scattering data to study the conformation of three-domain protein TIA-1 in solution and finds that as long as the initial simulation is relatively good, reweighting against experiments is very robust.
Abstract: Many proteins contain multiple folded domains separated by flexible linkers, and the ability to describe the structure and conformational heterogeneity of such flexible systems pushes the limits of structural biology. Using the three-domain protein TIA-1 as an example, we here combine coarse-grained molecular dynamics simulations with previously measured small-angle scattering data to study the conformation of TIA-1 in solution. We show that while the coarse-grained potential (Martini) in itself leads to too compact conformations, increasing the strength of protein-water interactions results in ensembles that are in very good agreement with experiments. We show how these ensembles can be refined further using a Bayesian/Maximum Entropy approach, and examine the robustness to errors in the energy function. In particular we find that as long as the initial simulation is relatively good, reweighting against experiments is very robust. We also study the relative information in X-ray and neutron scattering experiments and find that refining against the SAXS experiments leads to improvement in the SANS data. Our results suggest a general strategy for studying the conformation of multi-domain proteins in solution that combines coarse-grained simulations with small-angle X-ray scattering data that are generally most easy to obtain. These results may in turn be used to design further small-angle neutron scattering experiments that exploit contrast variation through 1H/2H isotope substitutions.
TL;DR: In this article, it was shown that known UV and IR properties of quantum gravity translate into powerful constraints on the analytic structure of celestial amplitudes, and exclusive amplitudes are shown to simply factorize into conformally hard and conformally soft factors.
Abstract: Celestial amplitudes represent 4D scattering of particles in boost, rather than the usual energy-momentum, eigenstates and hence are sensitive to both UV and IR physics. We show that known UV and IR properties of quantum gravity translate into powerful constraints on the analytic structure of celestial amplitudes. For example the soft UV behavior of quantum gravity is shown to imply that the exact four-particle scattering amplitude is meromorphic in the complex boost weight plane with poles confined to even integers on the negative real axis. Would-be poles on the positive real axis from UV asymptotics are shown to be erased by a flat space analog of the AdS resolution of the bulk point singularity. The residues of the poles on the negative axis are identified with operator coefficients in the IR effective action. Far along the real positive axis, the scattering is argued to grow exponentially according to the black hole area law. Exclusive amplitudes are shown to simply factorize into conformally hard and conformally soft factors. The soft factor contains all IR divergences and is given by a celestial current algebra correlator of Goldstone bosons from spontaneously broken asymptotic symmetries. The hard factor describes the scattering of hard particles together with the boost-eigenstate clouds of soft photons or gravitons required by asymptotic symmetries. These provide an IR safe $\mathcal{S}$-matrix for the scattering of hard particles.
TL;DR: The spatial resolution in this forward scattering configuration is analyzes in more detail, showing that, when coherent scattering is nonnegligible, the spatial resolution is mostly determined by the geometry and not by typical surface roughness values.
Abstract: Global Navigation Satellite Systems Reflectometry can be understood as a multistatic radar using satellite navigation signals as signals of opportunity. The scattered signals over sea ice, flooded areas, even under dense vegetation, and in some cases, over land show a significant coherent component. Under coherent scattering conditions, it is usually stated that the coherent signal component comes from an area equal to the first Fresnel zone. This letter analyzes in more detail the spatial resolution in this forward scattering configuration, showing that, when coherent scattering is nonnegligible, the spatial resolution is mostly determined by the geometry and not by typical surface roughness values. As the scattering area around the specular reflection point increases and encompasses the first Fresnel zone, the received power increases and then it fluctuates as higher order Fresnel zones are included (rapid phase changes due to the spherical waves). These contributions may explain in part the large scattering encountered over inhomogeneous land regions, as these different contributions add or subtract, depending on the phase of the electric field, and are weighted by different scattering coefficients (i.e., changes in the dielectric constant and/or surface roughness, such in water ponds or some agricultural fields). Finally, over homogeneous targets, when all Fresnel zones are included, the received power tends asymptotically to the value obtained using the free-space propagation with a total path length equal to the sum of the path lengths, weighted by the reflection coefficient. This value can also be interpreted as coming from an effective region that is actually ~0.6 times the first Fresnel zone.
TL;DR: In this paper, a ternary TiO2-Au-CdS photocatalyst with controllable Mie scattering peak was designed to verify if matching the Mie peak with the absorption peak of semiconductors could greatly improve their photocatalytic performances.
Abstract: We design a ternary TiO2-Au-CdS photocatalyst with controllable Mie scattering peak for the first time to verify if matching the Mie scattering peak with the absorption peak of semiconductors could greatly improve their photocatalytic performances. By varying the inner diameter of TiO2 nanoshell from 150 to 255 nm, the Mie scattering peak was controlled from below 370–510 nm. When the Mie scattering peak of TiO2 nanoshell (inner diameter = 185 nm) matches the absorption band of CdS, a highest visible-light photocatalytic hydrogen production rate (669.7 μmol h−1 g−1) was observed among all the ternary photocatalysts with different inner diameters. The backscattering calculation based on Mie’s theory and the comparison of photocatalytic performances of different composite catalysts including TiO2, TiO2-Au, and TiO2-CdS hollow nanoshells also confirmed that the scattering phenomenon in hollow nanoshells is beneficial for photocatalysis. This work may favor various technological applications of Mie scattering for effective light utilization.
TL;DR: In this paper, the authors presented the results on the radius of the neutrino distribution in the COHERENT Collaboration in argon, taking into account proper radiative corrections.
Abstract: We present the results on the radius of the neutron distribution in $^{40}\mathrm{Ar}$, on the low-energy value of the weak mixing angle, and on the electromagnetic properties of neutrinos obtained from the analysis of the coherent neutrino-nucleus elastic scattering data in argon recently published by the COHERENT Collaboration, taking into account proper radiative corrections. We present also the results of the combined analysis of the COHERENT argon and cesium-iodide data for the determination of the low-energy value of the weak mixing angle and the electromagnetic properties of neutrinos. In particular, the COHERENT argon data allow us to improve significantly the only existing laboratory bounds on the electric charge ${q}_{\ensuremath{\mu}\ensuremath{\mu}}$ of the muon neutrino and on the transition electric charge ${q}_{\ensuremath{\mu}\ensuremath{\tau}}$.
TL;DR: The B21 beamline at Diamond Light Source is optimized for automated measurement of small-angle X-ray scattering from solution samples.
Abstract: B21 is a small-angle X-ray scattering (SAXS) beamline with a bending magnet source in the 3 GeV storage ring at the Diamond Light Source Ltd synchrotron in the UK. The beamline utilizes a double multi-layer monochromator and a toroidal focusing optic to deliver 2 × 1012 photons per second to a 34 × 40 µm (FWHM) focal spot at the in-vacuum Eiger 4M (Dectris) detector. A high-performance liquid chromatography system and a liquid-handling robot make it possible to load solution samples into a temperature-controlled in-vacuum sample cell with a high level of automation. Alternatively, a range of viscous or solid materials may be loaded manually using a range of custom sample cells. A default scattering vector range from 0.0026 to 0.34 A−1 and low instrument background make B21 convenient for measuring a wide range of biological macromolecules. The beamline has run a full user programme since 2013.
TL;DR: This work implements ghost imaging by projecting Hadamard patterns that are optimized for imaging through scattering media and demonstrates good quality reconstructions in highly scattering conditions using a 1.6% sampling rate.
Abstract: Imaging through scattering media is challenging since the signal to noise ratio (SNR) of the reflection can be heavily reduced by scatterers. Single-pixel detectors (SPD) with high sensitivities offer compelling advantages for sensing such weak signals. In this paper, we focus on the use of ghost imaging to resolve 2D spatial information using just an SPD. We prototype a polarimetric ghost imaging system that suppresses backscattering from volumetric media and leverages deep learning for fast reconstructions. In this work, we implement ghost imaging by projecting Hadamard patterns that are optimized for imaging through scattering media. We demonstrate good quality reconstructions in highly scattering conditions using a 1.6% sampling rate.
TL;DR: BornAgain is a free and open-source multi-platform software framework for simulating and fitting X-ray and neutron reflectometry, off-specular scattering, and grazing-incidence small-angle scattering (GISAS).
Abstract: BornAgain is a free and open-source multi-platform software framework for simulating and fitting X-ray and neutron reflectometry, off-specular scattering, and grazing-incidence small-angle scattering (GISAS). This paper concentrates on GISAS. Support for reflectometry and off-specular scattering has been added more recently, is still under intense development and will be described in a later publication. BornAgain supports neutron polarization and magnetic scattering. Users can define sample and instrument models through Python scripting. A large subset of the functionality is also available through a graphical user interface. This paper describes the software in terms of the realized non-functional and functional requirements. The web site https://www.bornagainproject.org/ provides further documentation.
TL;DR: In this article, the effect of low temperature carrier scattering on thermoelectric alloys of PbQ and NaSbQ2 (Q = S, Se, Te) was investigated.
Abstract: Many thermoelectric materials feature irregular electrical conductivity with thermally activated transport below ∼600 K and metallic behavior at high temperatures, despite possessing degenerate carrier concentrations. The suppression of the electrical conductivity ultimately degrades the thermoelectric performance on the cold side and limits the device energy conversion efficiency. As such, establishing the origin of the low temperature scattering and developing strategies to mitigate its effect are paramount issues. To date, the correct microscopic description of the low temperature carrier scattering remains an open issue, and there is little work addressing why some thermoelectric materials are more susceptible to the deleterious behavior. Here, we use the promising thermoelectric alloys of PbQ and NaSbQ2 (Q = S, Se, Te) as model systems to address these concerns. We directly show the thermally activated transport stems from the scattering of charge carriers by the grain boundaries (GBs), and that the expected metallic electrical conductivity is recovered by preparing large grained samples with reduced densities of GBs. We furthermore study the electrical properties NaPbmSbSem+2 as a function of NaSbSe2 fraction, as well as those of the chalcogenide analogues, PbTe–NaSbTe2 and PbS–NaSbS2, and demonstrate that the strength of GB scattering can be understood by utilizing simple chemical principles. By considering the polarizability of the host atoms, we directly relate the magnitude of GB scattering to the relative degree of charge carrier screening in each material, and demonstrate that GB scattering is strongest in the ionic NaSbQ2-rich compounds and weakest in more polarizable PbQ-rich phases. We finally show how these chemical arguments elegantly explain the strong GB scattering in numerous other thermoelectric materials. By uniting the deleterious charge transport properties exhibited by many different compounds into a common picture, we discuss how our work gives design principles for proper microstructure engineering in emerging thermoelectric materials.