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The ground structure can substantially influence seismic ground motion underscoring the need to develop a ground structure model with sufficient reliability in terms of ground motion estimation for earthquake damage mitigation. While many methods for generating ground structure models have been proposed and used in practice, there remains room for enhancing their reliability. In this study, amid many candidate 3D ground structure models generated from geotechnical engineering knowledge, we propose a method for selecting a credible 3D ground structure model capable of reproducing observed earthquake ground motion, utilizing seismic ground motion data solely observed at the ground surface and employing 3D seismic ground motion analysis. Through a numerical experiment, we illustrate the efficacy of this approach. By conducting $10^2$-$10^3$ cases of fast 3D seismic wave propagation analyses using graphic processing units (GPUs), we demonstrate that a credible 3D ground structure model is selected according to the quantity of seismic motion information. We show the effectiveness of the proposed method by showing that the accuracy of seismic motions using ground structure models that were selected from the pool of candidate models is higher than that using ground structure models that were not selected from the pool of candidate models., Comment: 16 pages, 10 figures, accepted for IHPCES/ICCS 2024 (14th International Workshop on Advances in High-Performance Computational Earth Sciences: NumericalMethods, Frameworks & Applications / 24th International Conference on Computational Science)

One significant drawback of a spectroscopic ellipsometry (SE) technique is its time-consuming and often complicated analysis procedure necessary to assess the optical functions of thin-film and bulk samples. Here, to solve this inherent problem of a traditional SE method, we present a new general way that allows full automation of SE analyses for crystalline-phase semiconductors exhibiting complex absorption features. In particular, we have modified a scheme established in our previous study, which performs a non-linear SE fitting analysis only in a low energy region at the beginning, while the analyzed energy region is gradually expanded toward higher energy by incorporating addition optical transition peaks. In this study, we have further developed a unique analyzing-energy search algorithm, in which a proper analyzing-energy region is determined to incorporate the feature of a new transition peak. In the developed method, a drastic improvement over the previous simple approach has been confirmed for expressing complex dielectric functions consisting of sharp and broad absorption peaks. The proposed method (Delta M method) has been applied successfully to analyze perovskite-based crystalline samples, including hybrid perovskite (CH3NH3PbI3) and chalcogenide perovskites (SrHfS3 and BaZrS3). In the automated analyses of these semiconductors, 7-8 transition peaks are introduced automatically to describe sample dielectric functions, while structural parameters, such as thin-film and roughness thicknesses, are also determined simultaneously. The established method can drastically reduce an analysis time to a level that allows the automatic inspection of daily varying material optical properties and expands the application area of spectroscopic ellipsometry considerably., Comment: 23 pages, 10 figures

In spectroscopic ellipsometry, the optical properties of materials are obtained indirectly by generally assuming dielectric function and optical models. This ellipsometry analysis, which typically requires numerous model parameters, has essentially been performed by a try-and-error approach, making this method as a rather time-consuming characterization technique. Here, we propose a fully automated spectroscopic ellipsometry analysis method, which can be applied to obtain dielectric functions of light absorbing materials in a full measured energy range without any prior knowledge of model parameters. The developed method consists of a multiple-step grid search and the following non-linear regression analysis. Specifically, in our approach, the analyzed spectral region is gradually expanded toward higher energy while incorporating an additional optical transition peak whenever the root-mean-square error of the fitting analysis exceeds a critical value. In particular, we have established a unique algorithm that could be employed for the ellipsometry analyses of different types of optical materials. The proposed scheme has been applied successfully for the analyses of MoOx transparent oxides and the complex dielectric function of a MoOx layer that exhibits dual optical transitions due to band-edge and deep-level absorptions has been determined. The developed method can drastically reduce a time necessary for an ellipsometry analysis, eliminating a serious drawback of a traditional spectroscopic ellipsometry analysis method., Comment: 31 pages, 7 figures

Theoretical material investigation based on density functional theory (DFT) has been a breakthrough in the last century. Nevertheless, the optical properties calculated by DFT generally show poor agreement with experimental results particularly when the absorption-coefficient ({\alpha}) spectra in logarithmic scale are compared. In this study, we have established an alternative DFT approach (PHS method) that calculates highly accurate {\alpha} spectra, which show remarkable agreement with experimental spectra even in logarithmic scale. In the developed method, the optical function estimated from generalized gradient approximation (GGA) using very high-density k mesh is blue-shifted by incorporating the energy-scale correction by a hybrid functional and the amplitude correction by sum rule. Our simple approach enables high-precision prediction of the experimental {\alpha} spectra of all solar-cell materials (GaAs, InP, CdTe, CuInSe2 and Cu2ZnGeSe4) investigated here. The developed method is superior to conventional GGA, hybrid functional and GW methods and has clear advantages in accuracy and computational cost., Comment: 11 pages, 5 figures

In semiconducting solar-cell absorbers, high absorption coefficient (alpha) near the band-edge region is critical to maximize the photocurrent generation and collection. Nevertheless, despite the importance of the band-edge absorption characteristics, the quantitative analysis of the band-edge optical transitions has not been performed. In this study, we have implemented systematic density functional theory (DFT) calculation, focusing on the band-edge oscillator strength of seven practical solar cell absorbers (GaAs, InP, CdTe, CuInSe2, CuGaSe2, Cu2ZnSnSe4, and Cu2ZnSnS4) with zincblende, chalcopyrite and kesterite structures. We find that all these crystals exhibit the giant oscillator strength near the band gap region, revealing the fact that alpha in the band gap region is enhanced significantly by the anomalous high oscillator strength. In high-energy optical transitions, however, the oscillator strength reduces sharply and the absorption properties are determined primarily by the joint density-of-state contribution. Based on DFT results, we show that the giant oscillator strength in the band edge region originates from a unique tetrahedral-bonding structure, with a negligible effect of constituent atoms., Comment: 16 pages, 7 figures

The Shockley and Queisser limit, a well-known efficiency limit for a solar cell, is based on unrealistic physical assumptions and its maximum limit is seriously overestimated. To understand the power loss mechanisms of record-efficiency cells, a more rigorous approach is necessary. Here, we have established a new formalism that can accurately predict absolute performance limits of solar cells in conventional thin film form. In particular, we have estimated the maximum efficiencies of 13 well-studied solar cell materials [GaAs, InP, CdTe, a-Si:H, CuInSe2, CuGaSe2, CuInGaSe2, Cu2ZnSnSe4, Cu2ZnSnS4, Cu2ZnSn(S,Se)4, Cu2ZnGeSe4, CH3NH3PbI3, HC(NH2)2PbI3] in a 1-um-thick physical limit. Our calculation shows that over 30% efficiencies can be achieved for absorber layers with sharp absorption edges (GaAs, InP, CdTe, CuInGaSe2, Cu2ZnGeSe4). Nevertheless, many record-efficiency polycrystalline solar cells, including hybrid perovskites, are limited by open-circuit voltage and fill-factor losses. We show that the maximum conversion efficiencies described here present new alternative limits that can predict the power generation of real-world solar cells., Comment: 36 pages, 10 figures

Tail state formation in solar cell absorbers leads to a detrimental effect on solar cell performance. Nevertheless, the characterization of the band tailing in experimental semiconductor crystals is generally difficult. In this article, to determine the tail state generation in various solar cell materials, we have developed a quite general theoretical scheme in which the experimental Urbach energy is compared with the absorption edge energy derived from density functional theory (DFT) calculation. For this purpose, the absorption spectra of solar cell materials, including CdTe, CuInSe2 (CISe), CuGaSe2 (CGSe), Cu2ZnSnSe4 (CZTSe), Cu2ZnSnS4 (CZTS) and hybrid perovskites, have been calculated by DFT particularly using very-high-density k meshes. As a result, we find that the tail state formation is negligible in CdTe, CISe, CGSe and hybrid perovskite polycrystals. However, coevaporated CZTSe and CZTS layers exhibit very large Urbach energies, which are far larger than the theoretical counterparts. Based on DFT analysis results, we conclude that the quite large tail state formation observed in the CZTSe and CZTS originates from extensive cation disordering. In particular, even a slight cation substitution is found to generate unusual band fluctuation in CZT(S)Se. In contrast, CH3NH3PbI3 hybrid perovskite shows the sharpest absorption edge theoretically, which agrees with experiment., Comment: 24 pages, 11 figures

A quite general device analysis method that allows the direct evaluation of optical and recombination losses in crystalline silicon (c-Si)-based solar cells has been developed. By applying this technique, the optical and physical limiting factors of the state-of-the-art solar cells with ~20% efficiencies have been revealed. In the established method, the carrier loss mechanisms are characterized from the external quantum efficiency (EQE) analysis with very low computational cost. In particular, the EQE analyses of textured c-Si solar cells are implemented by employing the experimental reflectance spectra obtained directly from the actual devices while using flat optical models without any fitting parameters. We find that the developed method provides almost perfect fitting to EQE spectra reported for various textured c-Si solar cells, including c-Si heterojunction solar cells, a dopant-free c-Si solar cell with a MoOx layer, and an n-type passivated emitter with rear locally diffused (PERL) solar cell. The modeling of the recombination loss further allows the extraction of the minority carrier diffusion length and surface recombination velocity from the EQE analysis. Based on the EQE analysis results, the carrier loss mechanisms in different types of c-Si solar cells are discussed., Comment: 27 pages, 13 figures

A variety of organic-inorganic hybrid perovskites (APbX3) consisting of mixed center cations [A = CH3NH3+, HC(NH2)2+, Cs+] with different PbX3- cages (X = I, Br, Cl) have been developed to realize high-efficiency solar cells. Nevertheless, clear understanding for the effects of A and X on the optical transition has been lacking. Here, we present universal rules that allow the unified interpretation of the optical absorption in various hybrid perovskites. In particular, we find that the influence of the A-site cation on the light absorption is rather significant and the absorption coefficient (alpha) reduces to half when CH3NH3+ is replaced with HC(NH2)2+ in the APbI3 system. Our density functional theory (DFT) calculations reproduce all of the fine absorption features observed in HC(NH2)2PbI3 and CH3NH3PbBr3, allowing the unique assignment of the interband transitions in the Brillouin zone. In contrast to general understanding that the A-site cation involves weakly in the optical process, our theoretical calculations reveal that the center cation plays a critical role in the interband transition and the absorption strength in the visible region is modified by the strong A-X interaction. Furthermore, our systematic analyses show that the variation of the absorption spectrum with X can be described simply by the well-known sum rule. The universal rules established in this study explain the large reduction of alpha in HC(NH2)2PbI3 and predict CsPbI3 as the highest alpha material., Comment: 34 pages, 13 figures

In developing photovoltaic devices with high efficiencies, quantitative determination of the carrier loss is crucial. In conventional solar-cell characterization techniques, however, photocurrent reduction originating from parasitic light absorption and carrier recombination within the light absorber cannot be assessed easily. Here, we develop a general analysis scheme in which the optical and recombination losses in submicron-textured solar cells are evaluated systematically from external quantum efficiency (EQE) spectra. In this method, the optical absorption in solar cells is first deduced by imposing the anti-reflection condition in the calculation of the absorptance spectrum, and the carrier extraction from the light absorber layer is then modeled by considering a carrier collection length from the absorber interface. Our analysis method is appropriate for a wide variety of photovoltaic devices, including kesterite solar cells [Cu2ZnSnSe4, Cu2ZnSnS4, and Cu2ZnSn(S,Se)4], zincblende CdTe solar cells, and hybrid perovskite (CH3NH3PbI3) solar cells, and provides excellent fitting to numerous EQE spectra reported earlier. Based on the results obtained from our EQE analyses, we discuss the effects of parasitic absorption and carrier recombination in different types of solar cells., Comment: 57 pages, 22 figures

Low stability of organic-inorganic perovskite (CH3NH3PbI3) solar cells in humid air environments is a serious drawback which could limit practical application of this material severely. In this study, from real-time spectroscopic ellipsometry characterization, the degradation mechanism of ultra-smooth CH3NH3PbI3 layers prepared by a laser evaporation technique is studied. We present evidence that the CH3NH3PbI3 degradation in humid air proceeds by two competing reactions of (i) the PbI2 formation by the desorption of CH3NH3I species and (ii) the generation of a CH3NH3PbI3 hydrate phase by H2O incorporation. In particular, rapid phase change occurs in the near-surface region and the CH3NH3PbI3 layer thickness reduces rapidly in the initial 1-h air exposure even at a low relative humidity of 40%. After the prolonged air exposure, the CH3NH3PbI3 layer is converted completely to hexagonal platelet PbI2/hydrate crystals that have a distinct atomic-scale multilayer structure with a period of 0.65 nm. We find that conventional x-ray diffraction and optical characterization in the visible region, used commonly in earlier works, are quite insensitive to the surface phase change. Based on results obtained in this work, we discuss the degradation mechanism of CH3NH3PbI3 in humid air., Comment: 22 pages, 11 figures

We report artifact-free CH3NH3PbI3 optical constants extracted from ultra-smooth perovskite layers without air exposure and assign all the optical transitions in the visible/ultraviolet region unambiguously based on density functional theory (DFT) analysis that assumes a simple pseudo-cubic crystal structure. From the self-consistent spectroscopic ellipsometry analysis of the ultra-smooth CH3NH3PbI3 layers, we find that the absorption coefficients of CH3NH3PbI3 (alpha = 3.8 x 10^4 cm-1 at 2.0 eV) are comparable to those of CuInGaSe2 and CdTe, and high alpha values reported in earlier studies are overestimated seriously by extensive surface roughness of CH3NH3PbI3 layers. The polarization-dependent DFT calculations show that CH3NH3+ interacts strongly with the PbI3- cage, modifying the CH3NH3PbI3 dielectric function in the visible region rather significantly. When the effect of CH3NH3+ on the optical transition is eliminated in the DFT calculation, CH3NH3PbI3 dielectric function deduced from DFT shows excellent agreement with the experimental result. As a result, distinct optical transitions observed at E0 (Eg) = 1.61 eV, E1 = 2.53 eV, and E2 = 3.24 eV in CH3NH3PbI3 are attributed to the direct semiconductor-type transitions at the R, M, and X points in the pseudo-cubic Brillouin zone, respectively. We further perform the quantum efficiency (QE) analysis for a standard hybrid-perovskite solar cell incorporating a mesoporous TiO2 layer and demonstrate that the QE spectrum can be reproduced almost perfectly when the revised CH3NH3PbI3 optical constants are employed. Depth-resolved QE simulations confirm that Jsc is limited by the material's longer wavelength response and indicate the importance of optical confinement and long carrier diffusion lengths in hybrid perovskite solar cells., Comment: 45 pages, 15 figures