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III-V/Si Tandem Cells Utilizing Interdigitated Back Contact Si Cells and Varying Terminal Configurations
Integrating wide-bandgap III-V with Si solar cells has been shown to yield higher efficiencies than Si alone: As also presented at this conference, four-terminal efficiencies exceeding 32% have been attained. In this contribution, independent and electrically connected operation of the subcells in such tandem cells is examined. The optics of the tandem cell change significantly if a conducting interconnect, rather than an insulating glass slide, is required between the subcells. These effects are studied, and optically optimized structures for different types of tandem cell operation are presented. It is found that minimizing reflection at the conductive interface between the two cells while maintaining conductivity is the key challenge faced in such devices.
A stretchable and strain-unperturbed pressure sensor for motion interference–free tactile monitoring on skins
A stretchable pressure sensor is a necessary tool for perceiving physical interactions that take place on soft/deformable skins present in human bodies, prosthetic limbs, or soft robots. However, all existing types of stretchable pressure sensors have an inherent limitation, which is the interference of stretching with pressure sensing accuracy. Here, we present a design for a highly stretchable and highly sensitive pressure sensor that can provide unaltered sensing performance under stretching, which is realized through the synergistic creations of an ionic capacitive sensing mechanism and a mechanically hierarchical microstructure. Via this optimized structure, our sensor exhibits 98% strain insensitivity up to 50% strain and a low pressure detection limit of 0.2 Pa. With the capability to provide all the desired characteristics for quantitative pressure sensing on a deformable surface, this sensor has been used to realize the accurate sensation of physical interactions on human or soft robotic skin.
Calculation of the Physicochemical Characteristics of a New Orthorhombic Form of Diamond
A geometrically optimized structure and some properties of a new diamond polymorph have been assessed using density-functional theory calculations in the local-density approximation. The new phase has a primitive orthorhombic lattice (Pmma). The calculation results indicate that the density, sublimation energy, bulk modulus, Vickers hardness, and band gap of this phase are lower than those of cubic diamond by 5–18%. The orthorhombic diamond polymorph can be obtained by compressing graphite in the [001] direction at a pressure of 59.4 GPa. For this phase transition, we calculated theoretical X-ray diffraction patterns of the new phase and intermediate states, which can be used for their identification in experiments.
Simulating a Cell Based on a Three-Dimensional Heterojunction with Distributed Charge-Carrier Generation
The idea of designing solar cells with a distributed heterojunction consists in spreading the donor–acceptor interface to the entire active-layer volume in order to enhance the efficiency of the dissociation of photogenerated excitons. Within the proposed model, this principle is generalized to the case of betavoltaic cells that convert the radioactive beta-decay energy into electricity. The volume-distributed radioisotope source in the form of microparticles is investigated. The efficiency of dissociation and the probability of the recombination of generated charge carriers are calculated. It is shown that the dependence of the device efficiency on the scale parameter of the mixture has a maximum, which determines the optimal structure of the three-dimensional heterojunction.
Progress and outlook of Sn–Pb mixed perovskite solar cells
Abstract Organic–inorganic hybrid perovskites have revolutionized solar cell research owing to their excellent material properties. Most previous research has been done on Pb-based perovskites. Recently, efforts to discover a Pb-free or Pb-less perovskite material with an ideal bandgap ranging 1.1–1.3 eV have led researchers to investigate Sn–Pb mixed perovskites. Sn–Pb mixed perovskites have a bandgap of ~ 1.25 eV, which is suitable for high-efficiency single-junction and perovskite/perovskite tandem solar cells. Moreover, the Pb content of Sn–Pb mixed perovskites is 50–60% lower than that of Pb-based perovskites, partially mitigating the Pb toxicity issue. However, incorporating Sn 2+ into the crystal structure also causes various drawbacks, such as inhomogeneous thin film morphologies, easy oxidation of Sn 2+ , and more vulnerable surface properties. Researchers have made substantial progress in addressing these challenges through improvements in compositional design, structural optimization, precursor design, and surface treatments. In this review, we provide a comprehensive overview of the progress in Sn–Pb mixed perovskite solar cells. Furthermore, we analyze the key variables and trends as well as provide an outlook for future directions in the research on Sn–Pb mixed perovskites. Graphical Abstract
Final Technical Report: Mathematical Foundations for Uncertainty Quantification in Materials Design
We developed path-wise information theory-based and goal-oriented sensitivity analysis and parameter identification methods for complex high-dimensional dynamics and in particular of non-equilibrium extended molecular systems. The combination of these novel methodologies provided the first methods in the literature which are capable to handle UQ questions for stochastic complex systems with some or all of the following features: (a) multi-scale stochastic models such as (bio)chemical reaction networks, with a very large number of parameters, (b) spatially distributed systems such as Kinetic Monte Carlo or Langevin Dynamics, (c) non-equilibrium processes typically associated with coupled physico-chemical mechanisms, driven boundary conditions, hybrid micro-macro systems, etc. A particular computational challenge arises in simulations of multi-scale reaction networks and molecular systems. Mathematical techniques were applied to in silico prediction of novel materials with emphasis on the effect of microstructure on model uncertainty quantification (UQ). We outline acceleration methods to make calculations of real chemistry feasible followed by two complementary tasks on structure optimization and microstructure-induced UQ.
Mechanical Characterization of Woven Composites at Different Temperatures
This work is to characterize the mechanical properties of the selected composites along both on- and off- fiber axes at the ambient loading condition (+25°C), as well as at the cold (-54°C), and high temperatures (+71°C). A series of tensile experiments were conducted at different material orientations of 0°, 22.5°, 45°, 67.5°, 90° to measure the ultimate strength and strain $σ_{f}, ϵ_{f}$, and material engineering constants, including Young's modulus Ε and Poisson's ratio ν. The composite materials in this study were one carbon composite carbon (AS4C/UF3662) and one E-galss (E-glass/UF3662) composite. They both had the same resin of UF 3362, but with different fibers of carbon AS4C and E-glass. The mechanical loading in this study was limited to the quasi-static loading of 2 mm/min (1.3x10 ^(-3) in/s), which was equivalent to 5x10 (-4) strain rate. These experimental data of the mechanical properties of composites at different loading directions and temperatures were summarized and compared. These experimental results provided database for design engineers to optimize structures through ply angle modifications and for analysts to better predict the component performance.
Crab cavity requirements for the Jefferson Lab Electron-Ion Collider
An Electron-Ion Collider (EIC) has been proposed to be the next large facility to explore the dynamics of quarks and gluons inside nuclei. A conceptual design for a Jefferson Lab Electron-Ion Collider (JLEIC) is being developed. It is based on the CEBAF 12 GeV machine as a full energy electron beam injector. Two crucial requirements of JLEIC are high luminosity in the 10 34 cm -2 s -1 range, and full acceptance detection of particles. The full acceptance requirement relies on having the beams collide at a relatively large crossing angle of 50 mrad. Such a large crossing angle, however, can reduce the luminosity by as much as an order of magnitude. One way to compensate for geometric luminosity loss due to the beam crossing angle is using crab cavities. Crab cavities are superconducting radio-frequency structures optimized to produce a transverse force that 'tilts' the beam bunches in such a way that a head-on collision is restored at the collision point, thus restoring the luminosity. A second set of crab cavities is placed downstream of the collision point and is used to cancel the initial bunch tilt, ideally suppressing any crab-induced effects anywhere else in the rings. In this dissertation, we study the dynamics of JLEIC beams with a bunch crabbing scheme using particle tracking simulations. We first evaluate the beam stability when crab cavities are included in the collider rings and then use this stable model to study effects of crab cavity multipoles and RF noise. We also study the role of crab cavity higher-order modes (HOM) in driving coupled-bunch instability and identify dangerous HOM which need to be damped. A specific crab cavity for JLEIC has not yet been selected. It is the purpose of this dissertation to provide general requirements and tolerances to make future crab cavity designs compatible with JLEIC.
Improved Light Extraction by Engineering Molecular Properties of Square Planar Phosphorescent Emissive Materials
The ultimate objective of this project was to develop a cost-effective technology which could significantly improve the light outcoupling efficiency up to 70% and higher and the key tasks were listed as follows: (i) improving light extraction efficiency through a better control of horizontally aligned emitting dipoles of square planar phosphorescent emitters; (ii) fabricating high-efficiency monochromic and amber OLED in the device settings; (iii) fabricating high-efficiency white OLED in the device settings. With both materials innovation and device structure optimization, we realized OLEDs with an EQE of 66% with a LT 95 lifetime of over 100 khrs at a brightness of 1,000 cd/m 2 . This proposed research is a high impact project which could potentially revolutionize OLED lighting technology and expedite the commercialization process of OLED technology for solid state lighting. This project outcomes contributed to meet the targeted performance of organic solid state lighting set in the DOE MYPP.
Density Functional Theory Solute-Dislocation Interactions
DFT-optimized structures of dislocations with a solute at different sites. The dataset include the VASP input files (except POTCAR) and output files OSZICAR and OUTCAR. There are also text files containing the DFT-computed interaction energies. The README file contains expressions that can be used to compute the interaction energies and chemical misfit energies using the volumetric size misfit for any solute species in Mg.
Density Functional Theory Solute-Dislocation Interactions
DFT-optimized structures of dislocations with a solute at different sites. The dataset include the VASP input files (except POTCAR) and output files OSZICAR and OUTCAR. There are also text files containing the DFT-computed interaction energies. The README file contains expressions that can be used to compute the interaction energies and chemical misfit energies using the volumetric size misfit for any solute species in Mg.
Density Functional Theory Solute-Dislocation Interactions
DFT-optimized structures of dislocations with a solute at different sites. The dataset include the VASP input files (except POTCAR) and output files OSZICAR and OUTCAR. There are also text files containing the DFT-computed interaction energies. The README file contains expressions that can be used to compute the interaction energies and chemical misfit energies using the volumetric size misfit for any solute species in Mg.
Density Functional Theory Solute-Dislocation Interactions
DFT-optimized structures of dislocations with a solute at different sites. The dataset include the VASP input files (except POTCAR) and output files OSZICAR and OUTCAR. There are also text files containing the DFT-computed interaction energies. The README file contains expressions that can be used to compute the interaction energies and chemical misfit energies using the volumetric size misfit for any solute species in Mg.
Towards Elucidating Structure–Spectra Relationships in Rhamnogalacturonan II: Computational Protocols for Accurate 13C and 1H Shifts for Apiose and Its Borate Esters
Apiose is a naturally occurring, uncommon branched-chain pentose found in plant cell walls as part of the complex polysaccharide Rhamnogalacturonan II (RG-II). The structural elucidation of the three-dimensional structure of RG-II by nuclear magnetic resonance (NMR) spectroscopy is significantly complicated by the ability of apiose to cross-link via borate ester linkages to form RG-II dimers. Here, we developed a computational approach to gain insight into the structure–spectra relationships of apio–borate complexes in an effort to complement experimental assignments of NMR signals in RG-II. Our protocol involved structure optimizations using density functional theory (DFT) followed by isotropic magnetic shielding constant calculations using the gauge-invariant atomic orbital (GIAO) approach to predict chemical shifts. We evaluated the accuracy of 23 different functional–basis set (FBS) combinations with and without implicit solvation for predicting the experimental 1 H and 13 C shifts of a methyl apioside and its three borate derivatives. The computed NMR predictions were evaluated on the basis of the overall shift accuracy, relative shift ordering, and the ability to distinguish between dimers and monomers. We demonstrate that the consideration of implicit solvation during geometry optimizations in addition to the magnetic shielding constant calculations greatly increases the accuracy of NMR chemical shift predictions and can correctly reproduce the ordering of the 13 C shifts and yield predictions that are, on average, within 1.50 ppm for 13 C and 0.12 ppm for 1 H shifts for apio–borate compounds.
A Quantum Mechanical MP2 Study of the Electronic Effect of Nonplanarity on the Carbon Pyramidalization of Fullerene C 60
Among C 60 ’s diverse functionalities, its potential application in CO 2 sequestration has gained increasing interest. However, the processes involved are sensitive to the molecule’s electronic structure, aspects of which remain debated and require greater precision. To address this, we performed structural optimization of fullerene C 60 using the QM MP2/6–31G* method. The nonplanarity of the optimized icosahedron is characterized by two types of dihedral angles: 138° and 143°. The 120 dihedrals of 138° occur between two hexagons intersecting at C–C bonds of 1.42 Å, while the 60 dihedrals of 143° are observed between hexagons and pentagons at C–C bonds of 1.47 Å. NBO analysis reveals less pyramidal sp 1.78 hybridization for carbons at the 1.42 Å bonds and more pyramidal sp 2.13 hybridization for the 1.47 Å bonds. Electrostatic potential charges range from -0.04 a.u. to 0.04 a.u. on the carbon atoms. Second-order perturbation analysis indicates that delocalization interactions in the C–C bonds of 1.42 Å (143.70 kcal/mol) and 1.47 Å (34.98 kcal/mol) are 22% and 38% higher, respectively, than those in benzene. MP2/Def2SVP calculations yield a correlation energy of 13.49 kcal/mol per electron for C 60 , slightly higher than the 11.68 kcal/mol for benzene. However, the results from HOMO-LUMO calculations should be interpreted with caution. This study may assist in the rational design of fullerene C 60 derivatives for CO 2 reduction systems.
High-Speed and Hysteresis-Free Near-Infrared Optical Hydrogen Sensor Based on Ti/Pd Bilayer Thin Films
Palladium (Pd) and titanium (Ti) exhibit opposite dielectric responses upon hydrogenation, with stronger effects observed in the near-infrared (NIR) region. Leveraging this contrast, we investigated Ti/Pd bilayer thin films as a platform for NIR hydrogen sensing—particularly at telecommunication-relevant wavelengths, where such devices have remained largely unexplored. Ti/Pd bilayers coated with Teflon AF (TAF) and fabricated via sequential electron-beam and thermal evaporation were characterized using optical transmission measurements under repeated hydrogenation cycles. The Ti (5 nm)/Pd (x = 2.5 nm)/TAF (30 nm) architecture showed a 2.7-fold enhancement in the hydrogen-induced optical contrast at 1550 nm compared to Pd/TAF reference films, attributed to the hydrogen ion exchange between the Ti and Pd layers. The optimized structure, with a Pd thickness of x = 1.9 nm, exhibited hysteresis-free sensing behavior, a rapid response time (t90 < 0.35 s at 4% H2), and a detection limit below 10 ppm. It also demonstrated excellent selectivity with negligible cross-sensitivity to CO2, CH4, and CO, as well as high durability, showing less than 6% signal degradation over 135 hydrogenation cycles. These findings establish a scalable, room-temperature NIR hydrogen sensing platform with strong potential for deployment in automotive, environmental, and industrial applications.
Modeling commercial-scale CO 2 storage in the gas hydrate stability zone with PFLOTRAN v6.0
Abstract. Safe and secure carbon dioxide (CO2) storage is likely to be critical for mitigating some of the most dangerous effects of climate change. In the last decade, there has been a significant increase in activity associated with reservoir characterization and site selection for large-scale CO2 storage projects across the globe. These prospective storage sites tend to be selected for their optimal structural, petrophysical, and geochemical trapping potential. However, it has also been suggested that storing CO2 in reservoirs within the CO2 hydrate stability zone (GHSZ), characterized by high pressures and low temperatures (e.g., Arctic or marine environments), could provide a natural thermodynamic barrier to gas leakage. Evaluating the prospect of commercial-scale, long-term storage of CO2 in the GHSZ requires reservoir-scale modeling capabilities designed to account for the unique physics and thermodynamics associated with these systems. We have developed the HYDRATE flow mode and the accompanying fully implicit parallel well model in the massively parallel subsurface flow and reactive transport simulator PFLOTRAN to model CO2 injection into the marine GHSZ. We have applied these capabilities to a set of CO2 injection scenarios designed to reveal the challenges and opportunities for commercial-scale CO2 storage in the GHSZ.