Doe Science news source
The DOE Science News Source is a Newswise initiative to promote research news from the Office of Science of the DOE to the public and news media.
  • 2017-11-06 16:05:02
  • Article ID: 684701

The Flat and the Curious

  • Credit: Joseph Insley / Argonne National Laboratory

    A snapshot of silicene (shown in yellow), a 2-D material made up of silicon atoms, as it grows on iridium substrate (shown in red). The image was taken from a molecular dynamics simulation, which Argonne researchers used to predict the growth and evolution of silicene.

The remarkable properties of 2-D materials — made up of a single layer of atoms — have made them among the most intensely studied materials of our time. They have the potential to usher in a new generation of improved electronics, batteries and sensory devices, among other applications.

One obstacle to realizing applications of these materials is the cost and time needed for experimental studies. However, computer simulations are helping researchers overcome this challenge in order to accurately characterize material structures and functions at an accelerated pace.

At the U.S. Department of Energy’s (DOE) Argonne National Laboratory, researchers have simulated the growth of silicene, a 2-D material with attractive electronic properties. Their work, published in Nanoscale, delivers new and useful insights on the material’s properties and behavior and offers a predictive model for other researchers studying 2-D materials.

“Our simulations, which capture just tens of nanoseconds, succeed in showing how these tiny structures form and reveal the optimal conditions to actually tune the structures one way or another.” - Subramanian Sankaranarayanan, Argonne scientist and co-author.

Going forward, this model can accelerate researchers’ understanding of 2-D materials, and bring us closer to realizing their applications within a wide range of industries.

In simulations, Argonne researchers observed silicene, made up of one layer of silicon atoms, evolve as it grew on the metal iridium. The scientists developed their model with support from Argonne’s Center for Nanoscale Materials and the Argonne Leadership Computing Facility (ALCF) – both DOE Office of Science User Facilities – and using experimental data on silicene growth.

“We used experimental data to build the model,” said Mathew Cherukara, Argonne postdoctoral researcher and lead author. “We then used this version of the model to make predictions under different conditions, and also learn the underlying physical processes that govern the growth of the material.”

The authors then worked with ALCF researchers to simulate the growth of silicene atom by atom. They simulated the material under varying conditions, altering variables such as temperature and the rate that silicene was deposited, until they found the best conditions to create a single, uniform layer. 

“Essentially we did virtual ‘experiments’ to optimize different variables, all at a much lower cost than in the lab,” said Badri Narayanan, Argonne materials scientist and joint lead author. “Now, others can avoid much of the trial and error within the lab. Instead they can experiment using the optimized set of conditions our model predicts to best yield the structures and properties they desire.”

With silicene, silicon atoms can arrange themselves in four-, five- or even six-member rings, forming clusters or islands. Its material properties can drastically change depending on the number of atoms in a ring, the size and distribution of these rings and how they connect to each other over time.

“In the simulations, we resorted to using machine learning algorithms to identify these tiny clusters on the fly,” said Argonne Postdoctoral Fellow and co-author Henry Chan. “The size and shape of the clusters and how they combine ultimately dictate the properties of these 2-D materials.”

One advantage of modeling 2-D materials such as silicene is that researchers can visualize atomic interactions and configurations, like the formation of intermediate clusters during the growth process. These often evolve too fast for researchers to capture during experiments.

“It is very difficult to capture clusters or islands forming because they happen over very short timescales and tiny length scales,” said Subramanian Sankaranarayanan, Argonne scientist and co-author. “Our simulations, which capture just tens of nanoseconds, succeed in showing how these tiny structures form and reveal the optimal conditions to actually tune the structures one way or another.”

Silicene growth through island migration and coalescence” was featured on the cover of the August issue of Nanoscale.

This work was funded by Argonne’s Laboratory Directed Research and Development program. Use of the Center for Nanoscale Materials and the Argonne Leadership Computing Facility was supported by the DOE Office of Science’s Office of Basic Energy Sciences. Computing time was awarded through the Innovative and Novel Computational Impact on Theory and Experiment (INCITE) program, supported by 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.

  • Filters

  • × Clear Filters

Out of Thin Air

Argonne researchers conducted basic science computational studies as part of a collaboration with researchers at the University of Illinois at Chicago to design a "beyond-lithium-ion" battery cell that operates by running on air over many charge and discharge cycles. The design offers energy storage capacity about three times that of a lithium-ion battery, with significant potential for further improvements.

COSMIC Impact: Next-Gen X-ray Microscopy Platform Now Operational

COSMIC, a next-generation X-ray beamline now operating at Berkeley Lab, brings together a unique set of capabilities to measure the properties of materials at the nanoscale. It allows scientists to probe working batteries and other active chemical reactions, and to reveal new details about magnetism and correlated electronic materials.

Turning Up the Heat on Remote Research Plots Without Electricity

Flexible, tunable technique warms plants without need for electricity, aiding ecosystem research in remote locales.

Weird Superconductor Leads Double Life

Understanding strontium titanate's odd behavior will aid efforts to develop materials that conduct electricity with 100 percent efficiency at higher temperatures.

Engineering Yeast Tolerance to a Promising Biomass Deconstruction Solvent

Chemical genomic-guided engineering of gamma-valerolactone-tolerant yeast.

Beyond the WIMP: Unique Crystals Could Expand the Search for Dark Matter

A new particle detector design proposed at the U.S. Department of Energy's Berkeley Lab could greatly broaden the search for dark matter - which makes up 85 percent of the total mass of the universe yet we don't know what it's made of - into an unexplored realm.

20 Percent of Americans Responsible for Almost Half of US Food-Related Greenhouse Gas Emissions

On any given day, 20 percent of Americans account for nearly half of U.S. diet-related greenhouse gas emissions, and high levels of beef consumption are largely responsible, according to a new study from researchers at the University of Michigan and Tulane University.

Saplings Survive Droughts via Storage

Certain species of trees retain stored water, limit root growth to survive three months without water.

Study Reveals New Insights into How Hybrid Perovskite Solar Cells Work

Scientists have gained new insights into a fundamental mystery about hybrid perovskites, low-cost materials that could enhance or even replace conventional solar cells made of silicon.

Want to Clean Up the Environment? Make Credit Easier to Get.

Research by Berkeley Haas Prof. Ross Levine, the Willis H. Booth Chair in Banking and Finance, is the first to show that when lending conditions ease, businesses invest more in projects to cut pollution.

  • Filters

  • × Clear Filters

Rensselaer Polytechnic Institute Professor Jian Shi Receives Air Force Young Investigator Research Program Award

Jian Shi, assistant professor of materials science and engineering at Rensselaer Polytechnic Institute, has won a Young Investigator Research Program (YIP) award from the Air Force Office of Scientific Research (AFOSR). Shi will use the three-year, $450,000 grant to pursue fundamental research on nanoscale complex materials that could lead to the development of next-generation resilient and high-performance energy conversion and sensing technologies.

Kerstin Kleese van Dam Receives 32nd Town of Brookhaven Annual Women's Recognition Award for Science

The award recognizes the contributions Kleese van Dam--director of Brookhaven Lab's Computational Science Initiative since 2015--has made to scientific computing and data management over the past three decades.

Jefferson Lab Announces New Accelerator Science Leader

The Department of Energy's Thomas Jefferson National Accelerator Facility has announced that Andrei Seryi will become its new associate director for accelerator operations, research and development in June.

First Plasma for New Machine to Study Puzzling Process That Occurs Throughout the Universe

Announcement describes completion of construction of FLARE, a powerful new machine to study magnetic reconnection.

Rensselaer Polytechnic Institute Professor Jian Sun Receives Power Electronics Achievement Award

Jian Sun, professor of electrical, computer, and systems engineering and director the New York State Center for Future Energy Systems at Rensselaer Polytechnic Institute, received the 2017 R. David Middlebrook Outstanding Achievement Award from the IEEE Power Electronics Society (PELS). He was recognized for "contributions to modeling and control of power electronic converters and systems."

FGC Plasma Solutions Wins Top NASA Innovation Award

Argonne Chain Reaction Innovator Felipe Gomez del Campo has received the 2018 NASA iTech award for X-Factor Innovation.

Sandia Researcher Jacqueline Chen Elected to National Academy of Engineering

LIVERMORE, Calif. -- Jacqueline Chen, a distinguished member of the technical staff at Sandia National Laboratories, has been elected to the National Academy of Engineering. Chen is among the 99 new members from around the globe in the 2018 class.Election to the National Academy of Engineering is the highest professional distinction for an engineer in the United States.

PNNL Helps Form International Energy Storage Organization

News Release DALIAN, China -- Energy storage allows power operators across the nation to balance electricity supply and demand instantaneously, affording ratepayers a more resilient power supply.Now the focus on energy storage is global. In January, energy storage experts at the Department of Energy's Pacific Northwest National Laboratory joined forces with their counterparts around the world to forge the International Coalition for Energy Storage and Innovation, or ICESI.

University Partnership to Help Nevada Scientists Commercialize Discovery

UNLV's Office of Technology Transfer and the Desert Research are partnering to help faculty and students leverage each other's talent and resources to transform inventionsĀ into new products and services.

DOE Seeks Industry Partners for HPC Research on Materials in Applied Energy Technologies

The Department of Energy (DOE) today announced a funding opportunity totaling $3 million to support projects between U.S. industry and DOE national laboratories related to improving materials in severe or complex environments through the new High Performance Computing for Materials in Applied Energy Technologies (HPC4Mtls) Program.

  • Filters

  • × Clear Filters

Turning Up the Heat on Remote Research Plots Without Electricity

Flexible, tunable technique warms plants without need for electricity, aiding ecosystem research in remote locales.

Engineering Yeast Tolerance to a Promising Biomass Deconstruction Solvent

Chemical genomic-guided engineering of gamma-valerolactone-tolerant yeast.

Saplings Survive Droughts via Storage

Certain species of trees retain stored water, limit root growth to survive three months without water.

Unlocking On-Package Memory's Effects on High-Performance Computing's Scientific Kernels

Intuitive visual analytical model better explains complex architectural scenarios and offers general design principles.

Data Dive: How Microbes Handle Poor Nutrition in Tropical Soil

High-performance computing reveals the relationship between DNA and phosphorous uptake.

The Secret Lives of Cells

Supercomputer simulations predict how E. coli adapts to environmental stresses.

It's Not Part of the Problem, but Part of the Solution

Americium(III) is selectively and efficiently separated from europium(III) by an extractant in an ionic liquid.

Buckyball Marries Graphene

Electronic and structure richness arise from the merger of semiconducting molecules of carbon buckyballs and 2-D graphene.

Atomic Movies Explain Why Perovskite Solar Cells Are More Efficient

Tracking atoms is crucial to improving the efficiency of next-generation perovskite solar cells.

Catalysts: High Performance Lies on the Edge

Iron may be more valuable than platinum. Sometimes.


Wednesday March 14, 2018, 02:05 PM

Q&A: Al Ashley Reflects on His Efforts to Diversify SLAC and Beyond

SLAC National Accelerator Laboratory

Thursday February 15, 2018, 12:05 PM

Insights on Innovation in Energy, Humanitarian Aid Highlight UVA Darden's Net Impact Week

University of Virginia Darden School of Business

Friday February 09, 2018, 11:05 AM

Ivy League Graduate, Writer and Activist with Dyslexia Visits CSUCI to Reframe the Concept of Learning Disabilities

California State University, Channel Islands

Wednesday January 17, 2018, 12:05 PM

Photographer Adam Nadel Selected as Fermilab's New Artist-in-Residence for 2018

Fermi National Accelerator Laboratory (Fermilab)

Wednesday January 17, 2018, 12:05 PM

Fermilab Computing Partners with Argonne, Local Schools for Hour of Code

Fermi National Accelerator Laboratory (Fermilab)

Wednesday December 20, 2017, 01:05 PM

Q&A: Sam Webb Teaches X-Ray Science from a Remote Classroom

SLAC National Accelerator Laboratory

Monday December 18, 2017, 01:05 PM

The Future of Today's Electric Power Systems

Rensselaer Polytechnic Institute (RPI)

Monday December 18, 2017, 12:05 PM

Supporting the Development of Offshore Wind Power Plants

Rensselaer Polytechnic Institute (RPI)

Tuesday October 03, 2017, 01:05 PM

Stairway to Science

Argonne National Laboratory

Thursday September 28, 2017, 12:05 PM

After-School Energy Rush

Argonne National Laboratory

Thursday September 28, 2017, 10:05 AM

Bringing Diversity Into Computational Science Through Student Outreach

Brookhaven National Laboratory

Thursday September 21, 2017, 03:05 PM

From Science to Finance: SLAC Summer Interns Forge New Paths in STEM

SLAC National Accelerator Laboratory

Thursday September 07, 2017, 02:05 PM

Students Discuss 'Cosmic Opportunities' at 45th Annual SLAC Summer Institute

SLAC National Accelerator Laboratory

Thursday August 31, 2017, 05:05 PM

Binghamton University Opens $70 Million Smart Energy Building

Binghamton University, State University of New York

Wednesday August 23, 2017, 05:05 PM

Widening Horizons for High Schoolers with Code

Argonne National Laboratory

Saturday May 20, 2017, 12:05 PM

Rensselaer Polytechnic Institute Graduates Urged to Embrace Change at 211th Commencement

Rensselaer Polytechnic Institute (RPI)

Monday May 15, 2017, 01:05 PM

ORNL, University of Tennessee Launch New Doctoral Program in Data Science

Oak Ridge National Laboratory

Friday April 07, 2017, 11:05 AM

Champions in Science: Profile of Jonathan Kirzner

Department of Energy, Office of Science

Wednesday April 05, 2017, 12:05 PM

High-Schooler Solves College-Level Security Puzzle From Argonne, Sparks Interest in Career

Argonne National Laboratory

Tuesday March 28, 2017, 12:05 PM

Champions in Science: Profile of Jenica Jacobi

Department of Energy, Office of Science

Friday March 24, 2017, 10:40 AM

Great Neck South High School Wins Regional Science Bowl at Brookhaven Lab

Brookhaven National Laboratory

Wednesday February 15, 2017, 04:05 PM

Middle Schoolers Test Their Knowledge at Science Bowl Competition

Argonne National Laboratory

Friday January 27, 2017, 04:00 PM

Haslam Visits ORNL to Highlight State's Role in Discovering Tennessine

Oak Ridge National Laboratory

Tuesday November 08, 2016, 12:05 PM

Internship Program Helps Foster Development of Future Nuclear Scientists

Oak Ridge National Laboratory

Friday May 13, 2016, 04:05 PM

More Than 12,000 Explore Jefferson Lab During April 30 Open House

Thomas Jefferson National Accelerator Facility

Monday April 25, 2016, 05:05 PM

Giving Back to National Science Bowl

Ames Laboratory

Friday March 25, 2016, 12:05 PM

NMSU Undergrad Tackles 3D Particle Scattering Animations After Receiving JSA Research Assistantship

Thomas Jefferson National Accelerator Facility

Tuesday February 02, 2016, 10:05 AM

Shannon Greco: A Self-Described "STEM Education Zealot"

Princeton Plasma Physics Laboratory

Monday November 16, 2015, 04:05 PM

Rare Earths for Life: An 85th Birthday Visit with Mr. Rare Earth

Ames Laboratory

Tuesday October 20, 2015, 01:05 PM

Meet Robert Palomino: 'Give Everything a Shot!'

Brookhaven National Laboratory

Tuesday April 22, 2014, 11:30 AM

University of Utah Makes Solar Accessible

University of Utah

Wednesday March 06, 2013, 03:40 PM

Student Innovator at Rensselaer Polytechnic Institute Seeks Brighter, Smarter, and More Efficient LEDs

Rensselaer Polytechnic Institute (RPI)

Friday November 16, 2012, 10:00 AM

Texas Tech Energy Commerce Students, Community Light up Tent City

Texas Tech University

Wednesday November 23, 2011, 10:45 AM

Don't Get 'Frosted' Over Heating Your Home This Winter

Temple University

Wednesday July 06, 2011, 06:00 PM

New Research Center To Tackle Critical Challenges Related to Aircraft Design, Wind Energy, Smart Buildings

Rensselaer Polytechnic Institute (RPI)

Friday April 22, 2011, 09:00 AM

First Polymer Solar-Thermal Device Heats Home, Saves Money

Wake Forest University

Friday April 15, 2011, 12:25 PM

Like Superman, American University Will Get Its Energy from the Sun

American University

Thursday February 10, 2011, 05:00 PM

ARRA Grant to Help Fund Seminary Building Green Roof

University of Chicago

Tuesday December 07, 2010, 05:00 PM

UC San Diego Installing 2.8 Megawatt Fuel Cell to Anchor Energy Innovation Park

University of California San Diego

Monday November 01, 2010, 12:50 PM

Rensselaer Smart Lighting Engineering Research Center Announces First Deployment of New Technology on Campus

Rensselaer Polytechnic Institute (RPI)

Friday September 10, 2010, 12:40 PM

Ithaca College Will Host Regional Clean Energy Summit

Ithaca College

Tuesday July 27, 2010, 10:30 AM

Texas Governor Announces $8.4 Million Award to Create Renewable Energy Institute

Texas Tech University

Friday May 07, 2010, 04:20 PM

Creighton University to Offer New Alternative Energy Program

Creighton University

Wednesday May 05, 2010, 09:30 AM

National Engineering Program Seeks Subject Matter Experts in Energy

JETS Junior Engineering Technical Society

Wednesday April 21, 2010, 12:30 PM

Students Using Solar Power To Create Sustainable Solutions for Haiti, Peru

Rensselaer Polytechnic Institute (RPI)

Wednesday March 03, 2010, 07:00 PM

Helping Hydrogen: Student Inventor Tackles Challenge of Hydrogen Storage

Rensselaer Polytechnic Institute (RPI)

Thursday February 04, 2010, 02:00 PM

Turning Exercise into Electricity

Furman University

Thursday November 12, 2009, 12:45 PM

Campus Leaders Showing the Way to a Sustainable, Clean Energy Future

National Wildlife Federation (NWF)

Showing results

0-4 Of 2215