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All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

A -Site Ordered Double Perovskite CaMnTi 2 O 6 as a Multifunctional Piezoelectric and Ferroelectric–Photovoltaic Material

The double perovskite CaMnTi 2 O 6 , is a rare A site ordered perovskite oxide that exhibits a sizable ferroelectric polarization and relatively high Curie temperature. Using first-principles calculations combined with detailed symmetry analyses, we identify the origin of the ferroelectricity in CaMnTi 2 O 6 . We further explore the material properties of CaMnTi 2 O 6 , including its ferroelectric polarization, dielectric and piezoelectric responses, magnetic order, electronic structure, and optical absorption coefficient. It is found that CaMnTi 2 O 6 exhibits room-temperature-stable ferroelectricity and moderate piezoelectric responses. Moreover, CaMnTi 2 O 6 is predicted to have a semiconducting energy band gap similar to that of BiFeO 3 , and its band gap can further be tuned-via distortions of the planar Mn-O bond lengths. CaMnTi 2 O 6 exemplifies a new class of single-phase semiconducting ferroelectric perovskites for potential applications in ferroelectric photovoltaic solar cells.

14 SOLAR ENERGY↗
DOE OSTI2018

Insights on the Synthesis, Crystal and Electronic Structures, and Optical and Thermoelectric Properties of Sr 1– x Sb x HfSe 3 Orthorhombic Perovskite

We report single-phase polycrystalline powders of Sr 1–x Sb x HfSe 3 (x = 0, 0.005, 0.01), a new member of the chalcogenide perovskites, were synthesized using a combination of high temperature solid-state reaction and mechanical alloying approaches. Structural analysis using single-crystal as well as powder X-ray diffraction revealed that the synthesized materials are isostructural with SrZrSe 3 , crystallizing in the orthorhombic space group Pnma (#62) with lattice parameters a = 8.901(2) Å; b = 3.943(1) Å; c = 14.480(3) Å; and Z = 4 for the x = 0 composition. Thermal conductivity data of SrHfSe 3 revealed low values ranging from 0.9 to 1.3 W m –1 K –1 from 300 to 700 K, which is further lowered to 0.77 W m –1 K –1 by doping with 1 mol % Sb for Sr. Electronic property measurements indicate that the compound is quite insulating with an electrical conductivity of 2.9 S/cm at 873 K, which was improved to 6.7 S/cm by 0.5 mol % Sb doping. Thermopower data revealed that SrHfSe 3 is a p-type semiconductor with thermopower values reaching a maximum of 287 μV/K at 873 K for the 1.0 mol % Sb sample. The optical band gap of Sr 1–x Sb x HfSe 3 samples, as determined by density functional theory calculations and the diffuse reflectance method, is ~1.00 eV and increases with Sb concentration to 1.15 eV. Careful analysis of the partial densities of states (PDOS) indicates that the band gap in SrHfSe 3 is essentially determined by the Se-4p and Hf-5d orbitals with little to no contribution from Sr atoms. Typically, band edges of p- and d-character are a good indication of potentially strong absorption coefficient due to the high density of states of the localized p and d orbitals. This points to potential application of SrHfSe3 as absorbing layer in photovoltaic devices.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Systematic Characterization on Optical and Phonon Properties of Cs[Pb x Sn 1– x ]I 3 Alloyed Perovskites via First-Principles Modeling

Here, understanding the optical properties and phonon thermodynamic features of materials enables the determination of their viability for optoelectronic applications including optical-based gas sensors. Metal halide perovskites ABX 3 as well as their mixed alloys can be attractive in applications of this kind. In particular, the formation of alloyed perovskites A[B x B’ 1–x ]X 3 modulates the functional characteristics that can overtake the single-halide ABX 3 . To this end, we use the first-principles simulations to model the effect of B-site alloying on the optical and phonon properties of cubic Cs[Pb x Sn 1–x ]I 3 (x = 0.75, 0.50, and 0.25). We identified the systematic shifts of optical properties as a function of alloying concentration, such as dielectric constants, refraction indices, and absorption coefficients. It was also found that a linear correlation exists between the optical constants and the band gaps of these materials, which satisfies the Penn model. Modeling of phonons in Cs[Pb x Sn 1–x ]I 3 showed that dissipating the dynamically unstable phonons can be feasible at a carefully chosen alloying concentration, which are originally present in their single-halide Pb- and Sn-ends. Our findings pave a way to optimize the alloying conditions of the alloyed perovskite systems of interest for tuning their optical and phonon stability characteristics.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Intrinsic Formamidinium Tin Iodide Nanocrystals by Suppressing the Sn(IV) Impurities

The long search for non-toxic alternatives to lead halide perovskites (LHPs) has shown that some compelling properties of LHPs, such as low effective masses of carriers, can only be attained in their closest Sn(II) and Ge(II) analogs, despite their tendency to oxidation. Judicious choice of chemistry allowed formamidinium tin iodide (FASnI 3 ) to reach a power conversion efficiency of 14.81% in photovoltaic devices. This progress motivated us to develop a synthesis of colloidal FASnI 3 NCs with a concentration of Sn(IV) reduced to an insignificant level and probe their intrinsic structural and optical properties. Intrinsic FASnI 3 NCs exhibit unusually low absorption coefficients of 4 x 10 3 cm -1 at the first excitonic transition, a 190 meV increase of the bandgap as compared to the bulk material, and a lack of excitonic resonances. These features are attributed to a highly disordered lattice, distinct from the bulk FASnI 3 as supported by structural characterizations and first-principles calculations.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2025

Broadband Infrared Carbon Nanotube Linear Photodetector Arrays

Carbon nanotubes (CNTs) possess exceptional optoelectronic properties, including broadband absorption and high absorption coefficients, making them promising candidates for photodetector applications. However, conventional designs often rely on single or aligned nanotubes, which restrict device scalability and require complex fabrication techniques. Here, in this work, we address these limitations by utilizing CNT-suspended solutions to fabricate large-area photodetectors based on CNT networks via vacuum filtration and direct laser scribing. CNT networks are uniformly formed onto low-thermal-conductance polymeric filter papers that serve as substrates and mitigate the need for suspended structures, reducing the fabrication complexity and cost. The CNT films are patterned into single devices and 49-pixel linear arrays by using a laser-cutting process, enabling scalable and cost-effective production. The resulting devices operate as bolometers and exhibit broad spectral sensitivity extending from visible to midwave infrared, showing stable operation at room temperature. We further demonstrate proof-of-concept IR imaging using linear arrays.

IR imaging↗
DOE OSTI2016

Efficient Colorful Perovskite Solar Cells Using a Top Polymer Electrode Simultaneously as Spectrally Selective Antireflection Coating

Organometal halide perovskites have demonstrated excellent optoelectronic properties and have been used to demonstrate a variety of semiconductor devices. Colorful solar cells are desirable for photovoltaic integration in buildings and other aesthetically appealing applications. Yet, the realization of colorful perovskite solar cells is challenging because of their broad and large absorption coefficient that commonly leads to cells with dark-brown colors. Herein, for the first time, we report a simple and efficient strategy to achieve colorful perovskite solar cells by using the transparent conducting polymer (poly(3,4-ethylenedioxythiophene):poly- (styrenesulfonate), PEDOT:PSS) as a top electrode and simultaneously as an spectrally selective antireflection coating. Vivid colors across the visible spectrum are attained by engineering optical interference effects among the transparent PEDOT:PSS polymer electrode, the hole-transporting layer and the perovskite layer. The colored perovskite solar cells display power conversion efficiency values from 12.8 to 15.1% (from red to blue) when illuminated from the FTO glass side and from 11.6 to 13.8% (from red to blue) when illuminated from the PEDOT:PSS side. The new method offers an advanced solution for fabricating colorful perovskite solar cells with easy processing and high efficiency.

42 ENGINEERING↗
DOE OSTI2024

Perovskite/Silicon Tandem Solar Cells: Insights and Outlooks

Organic-inorganic hybrid perovskites have been widely used in silicon-based tandem solar cells for their advantages of tunable bandgap, high light absorption coefficient, and high power conversion efficiency (PCE). However, the maximum PCE of perovskite/silicon tandem solar cells (PSTSCs) is still below the theoretical limit. This Review describes the PSTSCs' working principle and then summarizes the research progress in recent years, including a comparison of perovskite layers, interconnection layers, and silicon bottom cells. Then, the n-i-p PSTSCs and p-i-n PSTSCs are presented based on the PSCs' top cells, and the main factors affecting the efficiency of PSTSCs are discussed in detail. Finally, an outlook on the future development of PSTSCs is discussed.

electrical conductivity↗
DOE OSTI2024

Toward Mass-Production of Transition Metal Dichalcogenide Solar Cells: Scalable Growth of Photovoltaic-Grade Multilayer WSe2 by Tungsten Selenization

Semiconducting transition metal dichalcogenides (TMDs) are promising for high-specific-power photovoltaics due to their desirable band gaps, high absorption coefficients, and ideally dangling-bond-free surfaces. Despite their potential, the majority of TMD solar cells to date are fabricated in a nonscalable fashion, with exfoliated materials, due to the lack of high-quality, large-area, multilayer TMDs. Here, we present the scalable, thickness-tunable synthesis of multilayer WSe2 films by selenizing prepatterned tungsten with either solid-source selenium at 900 degrees C or H2Se precursors at 650 degrees C. Both methods yield photovoltaic-grade, wafer-scale WSe2 films with a layered van der Waals structure and superior characteristics, including charge carrier lifetimes up to 144 ns, over 14x higher than those of any other large-area TMD films previously demonstrated. Simulations show that such carrier lifetimes correspond to ~22% power conversion efficiency and ~64 W g-1 specific power in a packaged solar cell, or ~3 W g-1 in a fully packaged solar module. The results of this study could facilitate the mass production of high-efficiency multilayer WSe2 solar cells at low cost.

carrier lifetime↗
DOE OSTI2020

Two-Step Patterning of Scalable All-Inorganic Halide Perovskite Arrays

Halide perovskites have many important optoelectronic properties, including high emission efficiency, high absorption coefficients, color purity, and tunable emission wavelength, which makes these materials promising for optoelectronic applications. However, the inability to precisely control large-scale patterned growth of halide perovskites limits their potential toward various device applications. Here, we report a patterning method for the growth of a cesium lead halide perovskite single crystal array. Our approach consists of two steps: (1) cesium halide salt arrays patterning and (2) chemical vapor transport process to convert salt arrays into single crystal perovskite arrays. Characterizations including energy-dispersive X-ray spectroscopy and photoluminescence have been employed to confirm the chemical compositions and the optical properties of the as-synthesized perovskite arrays. This patterning method enables the patterning of single crystal cesium lead halide perovskite arrays with tunable spacing (from 2 to 20 μm) and crystal size (from 200 nm to 1.2 μm) in high production yield (almost every pixel in the array is successfully grown with converted perovskite crystals). Furthermore, our large-scale patterning method renders a platform for the study of fundamental properties and opportunities for perovskite-based optoelectronic applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Vertical Architecture Solution-Processed Quantum Dot Photodetectors with Amorphous Selenium Hole Transport Layer

Colloidal quantum dots (CQDs) provide wide spectral tunability and high absorption coefficients owing to quantum confinement and large oscillator strengths, which along with solution processability, allow a facile, low-cost, and room-temperature deposition technique for the fabrication of photonic devices. However, many solution-processed CQD photodetector devices demonstrate low specific-detectivity and slow temporal response. To achieve improved photodetector characteristics, limiting carrier recombination and enhancing photogenerated carrier separation are crucial. In this study, we develop and present an alternate vertical-stack photodetector wherein we use a solution-processed quantum dot photoconversion layer coupled to an amorphous selenium (a-Se) wide-bandgap charge transport layer that is capable of exhibiting single-carrier hole impact ionization and is compatible with active-matrix readout circuitry. This a-Se chalcogenide transport layer enables the fabrication of high-performance and reliable solution-processed quantum dot photodetectors, with enhanced charge extraction capabilities, high specific detectivity (D* ~ 0.5–5 × 10 12 Jones), fast 3 dB electrical bandwidth (3 dB BW ~ 22 MHz), low dark current density (J D ~ 5–10 pA/cm 2 ), low noise current (i n ~ 20–25 fW/Hz 1/2 ), and high linear dynamic range (LDR ~130–150 dB) across the measured visible electromagnetic spectrum (~405–656 nm).

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2016

Enhanced Ultraviolet Photon Capture in Ligand-Sensitized Nanocrystals

The small absorption cross sections (ϵ < 10 M -1 cm -1 ) characteristic of Laporte-forbidden transitions in the f-elements have limited the practical implementation of lanthanide nanoparticles in solar capture devices. And while various strategies designed to circumvent the problems of low f-f oscillator strengths have been investigated, comparatively little work has explored the utility of organic ligands with high absorption coefficients (ϵ ≈ 10 3 -10 5 M -1 cm -1 ) in sensitizing excited states in lanthanide nanocrystals. Here, we detail the photophysics of NaGd 1-x Eu x F 4 nanoparticles featuring surface display of the ligand 3,4,3-LI(1,2-HOPO), an aromatic antenna functioning as the terminal light absorber in this system. The result is a ligand-nanocrystal hybrid that converts UV (250-360 nm) light into red Eu(III) luminescence with an external quantum yield of 3.3%. Here, we analyze this sensitization process, responsible for a 10 4 -fold increase in luminescence relative to metal-centered excitation, through a quantitative treatment of energy transfer between ligand and metal states.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Effect of Solar Radiation on the Optical Properties and Molecular Composition of Laboratory Proxies of Atmospheric Brown Carbon

Sources, optical properties, and chemical composition of atmospheric brown carbon (BrC) aerosol are uncertain, making it challenging to estimate its contribution to radiative forcing. Furthermore, optical properties of BrC may change significantly during its atmospheric aging. We examined the effect of solar photolysis on the molecular composition, mass absorption coefficient, and fluorescence of secondary organic aerosol prepared by high-NO x photooxidation of naphthalene (NAP SOA). The aqueous solutions of NAP SOA was observed to photobleach with an effective half-time of ~15 hours (with sun in its zenith) for the loss of the near-UV (300 -400 nm) absorbance. The molecular composition of NAP SOA was significantly modified by photolysis, with the average SOA formula changing from C 14.1 H 14.5 O 5.1 N 0.08 to C 11.8 H 14.9 O 4.5 N 0.02 after 4 hours of irradiation. The average O/C ratio did not change significantly, however, suggesting that it is not a good metric for assessing the extent of photolysis-driven aging in NAP SOA (and in BrC in general). In contrast to NAP SOA, the photolysis of BrC material produced by aqueous reaction of limonene+O 3 SOA (LIM/O 3 SOA) with ammonium sulfate was much faster, but it did not result in a significant change in the molecular level composition. The characteristic absorbance of the aged LIM/O 3 SOA in the 450-600 nm range decayed with an effective half-time of <0.5 hour. This result emphasizes the highly variable and dynamic nature of different types of atmospheric BrC.

Environmental Molecular Sciences Laboratory↗
DOE OSTI2019

Analysis of Water Vapor Absorption in the Far-Infrared and Submillimeter Regions Using Surface Radiometric Measurements From Extremely Dry Locations

The second Radiative Heating in Underexplored Bands Campaign (RHUBC-II) was conducted in 2009 by the U.S. Department of Energy Atmospheric Radiation Measurement program to improve water vapor spectroscopy in the far-infrared spectral region. RHUBC-II was located in an extremely dry region of Chile to ensure very low opacities in this spectral region. Spectrally resolved measurements by a far-infrared spectrometer and a submillimeter interferometer from RHUBC-II are compared with line-by-line radiative transfer model calculations. Water vapor amounts and temperatures used in the calculations come from collocated radiosondes, with extensive adjustments to correct for issues due to the campaign's dry conditions and mountainous terrain. A reanalysis is also performed of far-infrared measurements taken at the Atmospheric Radiation Measurement North Slope of Alaska site before and during the first RHUBC campaign. These analyses determine that differences between the measurements and model calculations using existing spectroscopic parameters are significant in the far-infrared and submillimeter regions, leading to the derivation of improved water vapor continuum absorption coefficients and air-broadened widths of 74 water vapor lines. The foreign continuum is increased by more than 50% in part of the far-infrared and the widths of more than 20 lines are changed by more than 10%. The uncertainty in the foreign continuum coefficients is estimated as greater than 20% in some spectral regions, primarily a consequence of the uncertainty in the specification of water vapor. The improved far-infrared spectroscopic parameters have a notable impact on calculated spectral radiances and a modest impact on broadband radiative fluxes and heating rates.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2026

China's Contribution to Arctic Black Carbon Declined From 2009 to 2022

Black carbon (BC) aerosol is an important driver of Arctic warming, and China used to be a major contributor to the Arctic BC burden through long-range atmospheric transport. Here we show that China's contribution declined significantly from 2009 to 2022, primarily due to reductions in domestic BC emissions following the implementation of clean air policies. Global chemistry-transport model simulations indicate a relative decline of ∼3% yr −1 ( p < 0.05) in China's Arctic BC contribution, exceeding the decrease rate in the underlying emission inventory. Sensitivity simulations further suggest that climate change-induced shifts in atmospheric transport may have amplified this decline. Observations of aerosol absorption coefficients (σ ap ) at Arctic background observatories revealed steeper declines in σ ap when modeled China-to-total BC ratios were higher. Moreover, σ ap correlated positively with modeled BC from China, with stronger relationships as the modeled China-to-total BC ratios increased. Together, these results provide robust evidence that China's emission reductions have diminished its role in Arctic BC, contributing an estimated 0.02 W m −2 decrease in the direct radiative effect during the Arctic haze season.

GEOS-chem model↗
DOE OSTI2019

Deciphering photocarrier dynamics for tuneable high-performance perovskite-organic semiconductor heterojunction phototransistors

Abstract Looking beyond energy harvesting, metal-halide perovskites offer great opportunities to revolutionise large-area photodetection technologies due to their high absorption coefficients, long diffusion lengths, low trap densities and simple processability. However, successful extraction of photocarriers from perovskites and their conversion to electrical signals remain challenging due to the interdependency of photogain and dark current density. Here we report hybrid hetero-phototransistors by integrating perovskites with organic semiconductor transistor channels to form either “straddling-gap” type-I or “staggered-gap” type-II heterojunctions. Our results show that gradual transforming from type-II to type-I heterojunctions leads to increasing and tuneable photoresponsivity with high photogain. Importantly, with a preferential edge-on molecular orientation, the type-I heterostructure results in efficient photocarrier cycling through the channel. Additionally, we propose the use of a photo-inverter circuitry to assess the phototransistors’ functionality and amplification. Our study provides important insights into photocarrier dynamics and can help realise advanced device designs with “on-demand” optoelectronic properties.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Enhancing electron diffusion length in narrow-bandgap perovskites for efficient monolithic perovskite tandem solar cells

Developing multijunction perovskite solar cells (PSCs) is an attractive route to boost PSC efficiencies to above the single-junction Shockley-Queisser limit. However, commonly used tin-based narrow-bandgap perovskites have shorter carrier diffusion lengths and lower absorption coefficient than lead-based perovskites, limiting the efficiency of perovskite-perovskite tandem solar cells. In this work, we discover that the charge collection efficiency in tin-based PSCs is limited by a short diffusion length of electrons. Adding 0.03 molar percent of cadmium ions into tin-perovskite precursors reduce the background free hole concentration and electron trap density, yielding a long electron diffusion length of 2.72 ± 0.15 um. It increases the optimized thickness of narrow-bandgap perovskite films to 1000 nm, yielding exceptional stabilized efficiencies of 20.2 and 22.7% for single junction narrow-bandgap PSCs and monolithic perovskite-perovskite tandem cells, respectively. This work provides a promising method to enhance the optoelectronic properties of narrow-bandgap perovskites and unleash the potential of perovskite-perovskite tandem solar cells.

14 SOLAR ENERGY↗
DOE OSTI2021

High-specific-power flexible transition metal dichalcogenide solar cells

Abstract Semiconducting transition metal dichalcogenides (TMDs) are promising for flexible high-specific-power photovoltaics due to their ultrahigh optical absorption coefficients, desirable band gaps and self-passivated surfaces. However, challenges such as Fermi-level pinning at the metal contact–TMD interface and the inapplicability of traditional doping schemes have prevented most TMD solar cells from exceeding 2% power conversion efficiency (PCE). In addition, fabrication on flexible substrates tends to contaminate or damage TMD interfaces, further reducing performance. Here, we address these fundamental issues by employing: (1) transparent graphene contacts to mitigate Fermi-level pinning, (2) MoO x capping for doping, passivation and anti-reflection, and (3) a clean, non-damaging direct transfer method to realize devices on lightweight flexible polyimide substrates. These lead to record PCE of 5.1% and record specific power of 4.4 W g −1 for flexible TMD (WSe 2 ) solar cells, the latter on par with prevailing thin-film solar technologies cadmium telluride, copper indium gallium selenide, amorphous silicon and III-Vs. We further project that TMD solar cells could achieve specific power up to 46 W g −1 , creating unprecedented opportunities in a broad range of industries from aerospace to wearable and implantable electronics.

42 ENGINEERING↗
DOE OSTI2022

Bridging Nano- and Microscale X-Ray Tomography for Battery Research by Leveraging Artificial Intelligence

X-ray computed tomography (CT) is a non-destructive imaging technique in which contrast originates from the materials' absorption coefficient. The recent development of laboratory nanoscale CT (nano-CT) systems has pushed the spatial resolution for battery material imaging to voxel sizes of 50 nm, a limit previously achievable only with synchrotron facilities. Given the non-destructive nature of CT, in situ and operando studies have emerged as powerful methods to quantify morphological parameters, such as tortuosity factor, porosity, surface area and volume expansion, during battery operation or cycling. Combined with artificial intelligence and machine learning analysis techniques, nano-CT has enabled the development of predictive models to analyse the impact of the electrode microstructure on cell performances or the influence of material heterogeneities on electrochemical responses. In this Review, we discuss the role of X-ray CT and nano-CT experimentation in the battery field, discuss the incorporation of artificial intelligence and machine learning analyses and provide a perspective on how the combination of multiscale CT imaging techniques can expand the development of predictive multiscale battery behavioural models.

diagnostics↗