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At least 433 records · Page 24
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Prospects for metal halide perovskite-based tandem solar cells

Over the past decade, metal halide perovskite photovoltaics have been a major focus of research, with single-junction perovskite solar cells evolving from an initial power conversion efficiency of 3.8% to reach 25.5%. The broad bandgap tunability of perovskites makes them versatile candidates as the subcell in a tandem photovoltaics architecture. Stacking photovoltaic absorbers with cascaded bandgaps in a multi-junction device can potentially overcome the Shockley–Queisser efficiency limit of 33.7% for single-junction solar cells. There is now intense activity in developing tandem solar cells that pair perovskite with either itself or with a variety of mature photovoltaic technologies such as silicon and Cu(In,Ga)(S,Se) 2 (CIGS). In this review, we survey recent advances in the field and discuss its outlook.

14 SOLAR ENERGY↗
DOE OSTI2022

Control of light, spin and charge with chiral metal halide semiconductors

We report the relationship between the structural asymmetry and optoelectronic properties of functional materials is an active area of research. The movement of charges through an oriented chiral medium depends on the spin configuration of the charges, and such systems can be used to control spin populations without magnetic components - termed the chiral-induced spin selectivity (CISS) effect. CISS has mainly been studied in chiral organic molecules and their assemblies. Semiconductors are non-magnetic extended systems that allow for the control of charge transport, as well as the absorption and emission of light. Therefore, introducing chirality into semiconductors would enable control over charge, spin and light without magnetic components. Chiral metal halide semiconductors (MHSs) are hybrid organic-inorganic materials that combine the properties of small chiral organic molecules with those of extended inorganic semiconductors. Reports of CISS in chiral MHSs have resulted in breakthroughs in our understanding of CISS and in the realization of spin-dependent optoelectronic properties. This Review examines the fundamentals and applications of CISS in chiral MHSs. The structural diversity and key structure-property relationships, such as chiral transfer from the organic to the inorganic components, are summarized. With a focus on the underlying chemistry and physics, the control of spin, light and charge in these semiconductors is explored.

14 SOLAR ENERGY↗
DOE OSTI2021

Intrinsic doping limitations in inorganic lead halide perovskites

Inorganic halide perovskites (HP's) of the CsPbX 3 (X = I, Br, Cl) type have reached prominence in photovoltaic solar cell efficiencies, leading to the expectation that they are a new class of semiconductors relative to the traditional ones. Peculiarly, they have shown an asymmetry in their ability to be doped by holes vs. electrons. Indeed, both structural defect-induced doping as well as extrinsic impurity-induced doping strangely often result in HP's in a unipolar doping (dominantly p-type) with low free carriers’ concentration. This raises the question whether such doping limitations presents just a temporary setback due to insufficient optimization of the doping process, or perhaps this represents an intrinsic, physically-mandated bottleneck. Here we study three fundamental Design Principles (DP's) for ideal doping, applying them via density functional doping theory to these HP's, thus identifying the violated DP that explains the doping limitations and asymmetry in these HP's. Here, the target DP are: (i) requires that the thermodynamic transition level between different charge states induced by the dopants must ideally be energetically shallow both for donors (n-type) or acceptors (p-type); DP-(ii) requires that the ‘Fermi level pinning energies’ for electrons E (n) pin and holes E (p) pin (being the limiting value of the Fermi level before a structural defect that compensate the doping forms spontaneously) should ideally be located inside the conduction band for n-type doping and inside the valence band for p-type doping. DP-(iii) requires that the doping-induced shift in equilibrium Fermi energy ΔE (n) F towards the conduction band for n-type doping (shift of ΔE (p) F towards the valence band, for p-type doping) to be sufficiently large. We find that, even though in HP's based on Br and Cl there are numerous shallow level dopants that satisfy DP-(i), in contrast DP-(ii) is satisfied only for holes and DP-(iii) fails for both holes and electrons, being the ultimate bottleneck for the n-type doping in Iodide HP's. This suggests an intrinsic mechanism for doping limitations in this class of semiconductors in terms of recognized physical mechanisms.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Introduction to Halide Perovskite Optoelectronics

An introduction to the Nanoscale themed collection on halide perovskite nanomaterials for optoelectronic applications, featuring a variety of articles that highlight the latest developments to address ongoing challenges in the field.

halide perovskite nanomaterials↗
DOE OSTI2024

High-entropy alloy screening for halide perovskites

We demonstrate the new concept of using unit cell volume coefficient of variation to approximate the enthalpic penalty of high-entropy alloy (HEA) candidates, and use it along with configurational entropy to map promising HEA halide perovskites.

14 SOLAR ENERGY↗
DOE OSTI2021

Decoding ultrafast polarization responses in lead halide perovskites by the two-dimensional optical Kerr effect

Significance Optoelectronic devices, such as photovoltaics or light-emitting diodes, are based on the interaction of light with charges in the active material. Lead halide perovskites (LHPs) have emerged as excellent materials for optoelectronics, but mysteries remain as to how these materials interact with light. Here, we develop a spectroscopic method to observe the nearly instantaneous responses of LHPs to propagating light fields. This method has allowed us to precisely trace a nonlinear material response resulting from the mixing of different light components overtaking each other during propagation. The resulting oscillatory signals could be easily confused with collective motions of ions or molecules, but are quantitatively accounted by strong nonlinear mixing and polarization-dressed light propagation in single-crystal LHPs.

14 SOLAR ENERGY↗
DOE OSTI2025

Screening Metal Halide Perovskite Solar Modules for Premature Field Failures

Developing metal halide perovskite (MHP) photovoltaic (PV) devices into reliable large-area solar modules could accelerate global solar energy deployment. Many MHP devices are susceptible to degradation under light and elevated temperature (LT). Published research on LT testing is limited at the module level, and LT testing has not yet been developed for qualification testing of commercial PV products. This report assesses whether results of LT testing at moderately elevated temperatures correlate with those of field-tested modules from the same batch. Six batches of samples from four manufacturers are assessed. It is shown that modules with a robust package that can maintain over 80% of their peak efficiency during LT testing at 55 °C for 100 h are more likely to retain over 80% of their peak efficiency during outdoor operation for 10 weeks. This finding is a step towards developing a validated test protocol that could be incorporated into a qualification standard for the commercialization of MHP PV technologies.

14 SOLAR ENERGY↗
DOE OSTI2023

Iodine Vacancies do not Cause Nonradiative Recombination in Halide Perovskites

The iodine vacancy (V I ) has frequently been discussed as a strong nonradiative recombination center in halide perovskites. This proposition was mainly based on the presence of charge-state transition levels in the band gap, as found in early first-principles calculations. In this work, we perform accurate hybrid-density-functional calculations for V I in CsPbI 3 , CsSnI 3 , and CsGeI 3 and find that V I does not have any transition levels in the band gap in CsPbI 3 , in contrast to the results from calculations based on semilocal functionals. The iodine vacancy V I does introduce levels in the band gap in CsSnI 3 and CsGeI 3 , but our explicitly computed nonradiative capture coefficients demonstrate that V I has a negligible impact on nonradiative recombination. Our study corrects a misunderstanding of the role of V I in the iodide-based perovskites, and shifts the focus toward identifying and mitigating actual recombination centers in order to further improve the optoelectronic performance.

14 SOLAR ENERGY↗
DOE OSTI2021

Phase transition dynamics in one-dimensional halide perovskite crystals

Triiodide perovskites CsPbI 3 , CsSnI 3 , and FAPbI 3 (where FA is formamidinium) are highly promising materials for a range of optoelectronic applications in energy conversion. However, they are thermodynamically unstable at room temperature, preferring to form low-temperature (low-T) non-perovskite phases with one-dimensional anisotropic crystal structures. While such thermodynamic behavior represents a major obstacle toward realizing high-performance devices based on their high-temperature (high-T) perovskite phases, the underlying phase transition dynamics are still not well understood. Here we use in situ optical micro-spectroscopy to quantitatively study the transition from the low-T to high-T phases in individual CsSnI 3 and FAPbI 3 nanowires. We reveal a large blueshift in the photoluminescence (PL) peak (~38 meV) at the low-T/high-T two-phase interface of partially transitioned FAPbI 3 wire, which may result from the lattice distortion at the phase boundary. Compared to the experimentally derived activation energy of CsSnI 3 (~1.93 eV), the activation energy of FAPbI 3 is relatively small (~0.84 eV), indicating a lower kinetic energy barrier when transitioning from a face-sharing octahedral configuration to a corner-sharing one. Further, the phase propagation rate in CsSnI 3 is observed to be relatively high, which may be attributed to a high concentration of Sn vacancies. Furthermore, our results could not only facilitate a deeper understanding of phase transition dynamics in halide perovskites with anisotropic crystal structures, but also enable controllable manipulation of optoelectronic properties via local phase engineering.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Summary of Summer Project: Evaluating New Double Perovskite Halide Scintillators for Radiation Detection Applications

Project Outline: • Experimental validation of machine learning based prediction models; • Evaluating double perovskite halides (chlorides, some bromides) – A 2 bb'X 6 :Ce; A = Br + , Cs + ; B = Na + , K + ; B' = RE 3+ ; X = Cl - , Br - ; • Performing single crystal growth and characterization (physical, optical, scintillation properties).

61 RADIATION PROTECTION AND DOSIMETRY↗
DOE OSTI2024

Surface Ligand Effects on Energetics, Charge Transfer, and Stability at Interfaces Between Metal Halide Perovskites and Organic Semiconductors

Chemistry at organic-inorganic interfaces plays a major role in determining the performance of electronic and optoelectronic devices. Understanding, developing, and using surface chemistry is thus essential for creating improved and novel materials and devices. Organic metal halide perovskites (HPs) are inexpensive semiconductors that can be printed from solution to make efficient photovoltaic cells for harvesting solar energy, light emitting diodes for energy efficient solid-state lighting applications, solid-state lasers, and even spin selective devices with applications to quantum computing. To realize the potential of HPs, their surface chemistry and interfacial properties must be better understood and appropriately adjusted to meet the needs of the targeted application. For example, surface chemistry influences non-radiative recombination, which influences the efficiency of light emission and solar energy conversion, charge-carrier injection and extraction from optoelectronic devices, and material and device stability. This research project centered around determining how the surface chemistry of HP thin films and nanoparticles influences optical properties, charge transfer processes, energetics, and stability. In this project we characterized ligand binding strengths to HPs; determined how surface ligand chemistry influences photoluminescence properties, energetics, and charge transfer processes; determined that surface ligands often penetrate into HPs and uncovered methods of reducing surface ligand penetration through structural modifications; and discovered how interfacial energetics impact charge transfer processes and photovoltaic performance parameters. Overall, this research established important insights into how surface ligands interact with HPs to influence their optical properties, electronic properties, stability, and device level performance.

14 SOLAR ENERGY↗
DOE OSTI2025

DE-SC0021158: Additive-Assisted Preparation of Multinary Halides

This final report summarizes our achievements under the project DE-SC0021158. Briefly, this project allowed us to synthesize using solution chemistry methods and study multinary metal halides. Furthermore, we showed that optical spectroscopy methods in combination with Small Angle X-ray Scattering (SAXS) and Electrospray Ionization Mass Spectrometry (ESI-MS) can be used to discover brand new optical and electronic materials in .

36 MATERIALS SCIENCE↗
DOE OSTI2021

Free Energies of Hydrated Halide Anions: High Through-Put Computations on Clusters to Treat Rough Energy-Landscapes

With a longer-term goal of addressing the comparative behavior of the aqueous halides F−, Cl−, Br−, and I− on the basis of quasi-chemical theory (QCT), here we study structures and free energies of hydration clusters for those anions. We confirm that energetically optimal (H2O)nX clusters, with X = Cl−, Br−, and I−, exhibit surface hydration structures. Computed free energies, based on optimized surface hydration structures utilizing a harmonic approximation, typically (but not always) disagree with experimental free energies. To remedy the harmonic approximation, we utilize single-point electronic structure calculations on cluster geometries sampled from an AIMD (ab initio molecular dynamics) simulation stream. This rough-landscape procedure is broadly satisfactory and suggests unfavorable ligand crowding as the physical effect addressed. Nevertheless, this procedure can break down when n≳4, with the characteristic discrepancy resulting from a relaxed definition of clustering in the identification of (H2O)nX clusters, including ramified structures natural in physical cluster theories. With ramified structures, the central equation for the present rough-landscape approach can acquire some inconsistency. Extension of these physical cluster theories in the direction of QCT should remedy that issue, and should be the next step in this research direction.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗