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    • 2019-03-05 07:00:55
    • Article ID: 709071

    Scientists use machine learning to identify high-performing solar materials

    • Credit: Image courtesy of Shutterstock / Dave Weaver.

      Argonne researchers are using machine learning and data mining in conjunction with large-scale simulations and experiments to identify new light-absorbing dye molecules for solar-powered windows.

    With supercomputers, scientists find promising new materials for solar cells.

    Finding the best light-harvesting chemicals for use in solar cells can feel like searching for a needle in a haystack. Over the years, researchers have developed and tested thousands of different dyes and pigments to see how they absorb sunlight and convert it to electricity. Sorting through all of them requires an innovative approach.

    Now, thanks to a study that combines the power of supercomputing with data science and experimental methods, researchers at the U.S. Department of Energy’s (DOE) Argonne National Laboratory and the University of Cambridge in England have developed a novel ​design to device” approach to identify promising materials for dye-sensitized solar cells (DSSCs). DSSCs can be manufactured with low-cost, scalable techniques, allowing them to reach competitive performance-to-price ratios.

    The team, led by Argonne materials scientist Jacqueline Cole, who is also head of the Molecular Engineering group at the University of Cambridge’s Cavendish Laboratory, used the Theta supercomputer at the Argonne Leadership Computing Facility (ALCF) to pinpoint five high-performing, low-cost dye materials from a pool of nearly 10,000 candidates for fabrication and device testing. The ALCF is a DOE Office of Science User Facility.

    This was a particularly encouraging result because we had made our lives harder by restricting ourselves to organic molecules for environmental reasons, and yet we found that these organic dyes performed as well as some of the best known organometallics.” — Jacqueline Cole

    This study is particularly exciting because we were able to demonstrate the full cycle of data-driven materials discovery — from using advanced computing methods to identify materials with optimal properties to synthesizing those materials in a laboratory and testing them in actual photovoltaic devices,” Cole said.

    Through an ALCF Data Science Program project, Cole worked with Argonne computational scientists to create an automated workflow that employed a combination of simulation, data mining and machine learning techniques to enable the analysis of thousands of chemical compounds concurrently. The process began with an effort to sort through hundreds of thousands of scientific journals to collect chemical and absorption data for a wide variety of organic dye candidates.

    The advantage of this process is that it takes away the old manual curation of databases, which involves many years’ worth of work, and reduces it to a matter of a few months and, ultimately, a few days,” Cole said.

    The computational work involved using finer and finer screening techniques to generate pairs of potential dyes that could work in combination with each other to absorb light across the solar spectrum. ​It’s almost impossible to find one dye that really works well for all wavelengths,” Cole said. ​This is particularly true with organic molecules because they have narrower optical absorption bands; and yet, we really wanted to concentrate just on organic molecules, because they are significantly more environmentally friendly.”

    To narrow the initial batch of 10,000 potential dye candidates down to just a few of the most promising possibilities involved again using ALCF computing resources to carry out a multistep approach. First, Cole and her colleagues used data mining tools to eliminate any organometallic molecules, which generally absorb less light than organic dyes at a given wavelength, and organic molecules that are too small to absorb visible light.

    Even after this first pass, the researchers still had approximately 3,000 dye candidates to consider. To further refine the selection, the scientists screened for dyes that contained carboxylic acid components that could be used as chemical ​glues,” or anchors, to attach the dyes to titanium dioxide supports. Then, the researchers used Theta to conduct electronic structure calculations on the remaining candidates to determine the molecular dipole moment — or degree of polarity — of each individual dye.

    We really want these molecules to be sufficiently polar so that their electronic charge is high across the molecule,” Cole said. ​This allows the light-excited electron to traverse the length of the dye, go through the chemical glue, and into the titanium dioxide semiconductor to start the electric circuit.”

    After having thus narrowed the search to approximately 300 dyes, the researchers used their computational setup to examine their optical absorption spectra to generate a batch of roughly 30dyes that would be candidates for experimental verification. Before actually synthesizing the dyes, however, Cole and her colleagues performed computationally intensive density functional theory (DFT) calculations on Theta to assess how each of them were likely to perform in an experimental setting.

    The final stage of the study involved experimentally validating a collection of the five most promising dye candidates from these predictions, which required a worldwide collaboration. As each of the different dyes had been initially synthesized in different laboratories throughout the world for some other purpose, Cole reached out to the original dye developers, each of whom sent back a new sample dye for her team to investigate.

    It was really a tremendous bit of teamwork to get so many people from around the world to contribute to this research,” Cole said.

    In looking at the dyes experimentally at Argonne’s Center for Nanoscale Materials, another DOEOffice of Science User Facility, and at the University of Cambridge and the Rutherford Appleton Laboratory, Cole and her colleagues discovered that some of them, once embedded into a photovoltaic device, achieved power conversion efficiencies roughly equal to that of the industrial standard organometallic dye.

    This was a particularly encouraging result because we had made our lives harder by restricting ourselves to organic molecules for environmental reasons, and yet we found that these organic dyes performed as well as some of the best known organometallics,” Cole said.

    A paper based on the study, ​Design-to-device approach affords panchromatic co-sensitized solar cells,” appeared as the cover article in the February 1 issue of Advanced Energy Materials. Other Argonne authors of the paper included Liliana Stan and Álvaro Vázquez-Mayagoitia. Authors from the University of Cambridge, Rutherford Appleton Laboratory (UK), Indian Institute of Technology-Roorkee, Tianjin University of Technology (China), Hong Kong Baptist University, University of Zaragoza (Spain), and University of Naples (Italy) also contributed.

    The research was funded by the DOE’s Office of Science.

    Argonne National Laboratory seeks solutions to pressing national problems in science and technology. The nation’s first national laboratory, Argonne conducts leading-edge basic and applied scientific research in virtually every scientific discipline. Argonne researchers work closely with researchers from hundreds of companies, universities, and federal, state and municipal agencies to help them solve their specific problems, advance America’s scientific leadership and prepare the nation for a better future. With employees from more than 60 nations, Argonne is managed by UChicago Argonne, LLC for the U.S. Department of Energy’s Office of Science.

    The U.S. Department of Energy’s Office of Science is the single largest supporter of basic research in the physical sciences in the United States and is working to address some of the most pressing challenges of our time. For more information, visit the Office of Science website.

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    Argonne's debt to 2019 Nobel Prize for lithium-ion battery

    Argonne's debt to 2019 Nobel Prize for lithium-ion battery

    A roar of approval rang out at the U.S. Department of Energy's (DOE's) Argonne National Laboratory upon the announcement in October that John B. Goodenough, M. Stanley Whittingham and Akira Yoshino had won the 2019 Nobel Prize in Chemistry. On December 10th in Stockholm, they received this highly coveted prize for their major contributions to the invention of the lithium-ion battery, which is a long-standing major focus of research at Argonne.

    Battery collaboration meeting discusses new pathways to recycle lithium-ion batteries

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    Freeze Frame: Scientists Capture Atomic-Scale Snapshots of Artificial Proteins

    Freeze Frame: Scientists Capture Atomic-Scale Snapshots of Artificial Proteins

    Scientists at Berkeley Lab are the first to use cryo-EM (cryogenic electron microscopy), a Nobel Prize-winning technique originally designed to image proteins in solution, to image atomic changes in a synthetic soft material.

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    In a recent study from Argonne, scientists have used sunlight and a catalyst largely made of copper to transform carbon dioxide to methanol.

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    Bank on it: Gains in one type of force produced by fusion disruptions are offset by losses in another

    Simulations show that halo currents can serve as a proxy for the total force produced by vertical disruptions.


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    University of Kentucky Grant Seeks to Turn Coal Into Carbon Fiber

    University of Kentucky Grant Seeks to Turn Coal Into Carbon Fiber

    UK's Center for Applied Energy Research (CAER) has received a $1.8 million U.S. Department of Energy (DOE) grant to transform coal tar pitch into high-value carbon fiber for use in aircraft, automobiles, sporting goods and other high-performance materials.

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    PPPL is recognized for being green

    PPPL is recognized for being green

    The U.S. Department of Energy's Princeton Plasma Physics Laboratory was recognized by the U.S. Environmental Protection Agency for its green practices in reducing waste, energy, and water, and transportation, and for green purchasing and electronics recycling.

    Dmitri Zakharov Recognized with the 2019 Chuck Fiori Award

    Dmitri Zakharov Recognized with the 2019 Chuck Fiori Award

    The award honors Dmitri Zakharov's contributions to environmental transmission electron microscopy at Brookhaven Lab's Center for Functional Nanomaterials.

    Two Argonne projects earn Secretary of Energy Honor Awards

    Two Argonne projects earn Secretary of Energy Honor Awards

    With this year's Nobel Prize in Chemistry awarded for the development of lithium-ion batteries, directors of the Joint Center for Energy Storage Research share perspectives on the future of energy storage.

    Argonne teams up with Altair to manage use of upcoming Aurora supercomputer

    Argonne teams up with Altair to manage use of upcoming Aurora supercomputer

    Argonne National Laboratory and Altair, a global technology company, have created a new scheduling system that will be employed on the Aurora supercomputer.

    University of Maryland, Baltimore County wins DOE's 2019 CyberForce Competition(tm)

    University of Maryland, Baltimore County wins DOE's 2019 CyberForce Competition(tm)

    After a long suspenseful day, University of Maryland, Baltimore County earned the top spot as national winner of the U.S. Department of Energy's CyberForce Competition.

    In its 15th year, INCITE advances open science with supercomputer grants to 47 projects

    In its 15th year, INCITE advances open science with supercomputer grants to 47 projects

    The U.S. Department of Energy's Office of Science announced allocations of supercomputer access to 47 science projects for 2020--awarding 60 percent of the available time on some of the nation's most powerful supercomputers, with the ultimate goal of accelerating discovery and innovation. In 2020, 14 projects will run on Theta and 39 projects on Summit, where six of these projects will receive an allocation on both systems.

    ASU solar awards eclipse other universities in latest round of DOE funding

    ASU solar awards eclipse other universities in latest round of DOE funding

    ASU receives $9.8 million in Solar Energy Technologies Office Awards.

    DOE to Provide $10 Million for New Research into Ecosystem Processes

    The U.S. Department of Energy (DOE) announced a plan to provide $10 million for new observational and experimental studies aimed at improving the accuracy of today's Earth system models. Research will focus on three separate types of environments--terrestrial, watershed, and subsurface--where current models fall short of providing fully accurate representation.


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    Harvesting Energy from Light using Bio-inspired Artificial Cells

    Harvesting Energy from Light using Bio-inspired Artificial Cells

    Scientists designed and connected two different artificial cells to each other to produce molecules called ATP (adenosine triphosphate).

    Engineering Living Scaffolds for Building Materials

    Engineering Living Scaffolds for Building Materials

    Bone and mollusk shells are composite systems that combine living cells and inorganic components. This allows them to regenerate and change structure while also being very strong and durable. Borrowing from this amazing complexity, researchers have been exploring a new class of materials called engineered living materials (ELMs).

    Excavating Quantum Information Buried in Noise

    Excavating Quantum Information Buried in Noise

    Researchers developed two new methods to assess and remove error in how scientists measure quantum systems. By reducing quantum "noise" - uncertainty inherent to quantum processes - these new methods improve accuracy and precision.

    How Electrons Move in a Catastrophe

    How Electrons Move in a Catastrophe

    Lanthanum strontium manganite (LSMO) is a widely applicable material, from magnetic tunnel junctions to solid oxide fuel cells. However, when it gets thin, its behavior changes for the worse. The reason why was not known. Now, using two theoretical methods, a team determined what happens.

    When Ions and Molecules Cluster

    When Ions and Molecules Cluster

    How an ion behaves when isolated within an analytical instrument can differ from how it behaves in the environment. Now, Xue-Bin Wang at Pacific Northwest National Laboratory devised a way to bring ions and molecules together in clusters to better discover their properties and predict their behavior.

    Tune in to Tetrahedral Superstructures

    Tune in to Tetrahedral Superstructures

    Shape affects how the particles fit together and, in turn, the resulting material. For the first time, a team observed the self-assembly of nanoparticles with tetrahedral shapes.

    Tracing Interstellar Dust Back to the Solar System's Formation

    Tracing Interstellar Dust Back to the Solar System's Formation

    This study is the first to confirm dust particles pre-dating the formation of our solar system. Further study of these materials will enable a deeper understanding of the processes that formed and have since altered them.

    Investigating Materials that Can Go the Distance in Fusion Reactors

    Investigating Materials that Can Go the Distance in Fusion Reactors

    Future fusion reactors will require materials that can withstand extreme operating conditions, including being bombarded by high-energy neutrons at high temperatures. Scientists recently irradiated titanium diboride (TiB2) in the High Flux Isotope Reactor (HFIR) to better understand the effects of fusion neutrons on performance.

    Better 3-D Imaging of Tumors in the Breast with Less Radiation

    Better 3-D Imaging of Tumors in the Breast with Less Radiation

    In breast cancer screening, an imaging technique based on nuclear medicine is currently being used as a successful secondary screening tool alongside mammography to improve the accuracy of the diagnosis. Now, a team is hoping to improve this imaging technique.

    Microbes are Metabolic Specialists

    Microbes are Metabolic Specialists

    Scientists can use genetic information to measure if microbes in the environment can perform specific ecological roles. Researchers recently analyzed the genomes of over 6,000 microbial species.


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