Two-faced edge makes nanotubes obey

Rice theorists find mechanism behind nearly pure nanotubes from the unusual catalyst

Growing a batch of carbon nanotubes that are all the same may not be as simple as researchers had hoped, according to Rice University scientists.

Rice materials theorist Boris Yakobson and his team bucked a theory that when growing nanotubes in a furnace, a catalyst with a specific atomic arrangement and symmetry would reliably make carbon nanotubes of like chirality, the angle of its carbon-atom lattice.

Instead, they found the catalyst in question starts nanotubes with a variety of chiral angles but redirects almost all of them toward a fast-growing variant known as (12,6). The cause appears to be a Janus-like interface that is composed of armchair and zigzag segments – and ultimately changes how nanotubes grow.

The Rice theoretical study detailed in the American Chemical Society journal Nano Letters could be a step toward catalysts that produce homogeneous batches of nanotubes, Yakobson said.

– See more at Rice News

In borophene, boundaries are no barrier

Rice, Northwestern researchers make and test atom-thick boron’s unique domainsA scanning electron microscope image (top) shows two periodic assemblies of borophene, a synthetic, two-dimensional array of boron atoms, that join at a line defect. Computational models in the middle and bottom images correspond to the regions, with 1-to-6 borophene in red and 1-to-5 in blue. Researchers at Rice and Northwestern universities determined that phases of borophene line up in such a way that the material's conductive, metallic nature is maintained. (Credit: Graphics by Luqing Wang/Rice University)

The research led by Rice materials theorist Boris Yakobson and Northwestern materials scientist Mark Hersam appears in Nature Materials.

Borophene differs from graphene and other 2D materials in an important way: It doesn’t appear in nature. When graphene was discovered, it was famously yanked from a piece of graphite with Scotch tape. But semiconducting bulk boron doesn’t have layers, so all borophene is synthetic. Also unlike graphene, in which atoms connect to form chicken wire-like hexagons, borophene forms as linked triangles. Periodically, atoms go missing from the grid and leave hexagonal vacancies. The labs investigated forms of borophene with “hollow hexagon” concentrations of one per every five triangles and one per every six in the lattice.

Yakobson and Hersam also co-authored a recent Nature Nanotechnology perspective about “the lightest 2D metal.”In that piece, the authors suggested borophene may be ideal for flexible and transparent electronic interconnects, electrodes and displays. It could also be suitable for superconducting quantum interference devices and, when stacked, for hydrogen storage and battery applications.

– See more at Rice News

Nitant Gupta wins Franz and Frances Brotzen Fellowship Award

Nitant Gupta, a third-year graduate student in Yakobson’s Group, has received the 2018 Franz and Frances Brotzen Fellowship Award from the MSNE Department. To honor Franz R. Brotzen, the Stanley C. Moore Professor Emeritus of Materials Science and a former dean of engineering, this fellowship was established by David Lee Davidson and his wife, Patricia, and to support an endowed fellowship for graduate students researching in the area of materials science.

Nitant’s research focuses on the growth of 2D nanomaterials with special interest in grain boundary morphology, crystal shape evolution and also effects of substrate topography. He uses computational methods like molecular dynamics, phase-field simulations and interface tracking, to explore the fundamental aspects governing these phenomena. He also works on the nanomechanics of carbon-based materials such as graphene and carbon fibers.

Sharmila Shirodkar wins the 2018 Outstanding Postdoctoral Research Award

Sharmila Shirodkar, a postdoctoral research associate in  Yakobson’s Group, is the recipients of the 2018 Outstanding Postdoctoral Research Award of Rice University’s George R. Brown School of Engineering.

Sharmila’s research focuses on the electronic and plasmonic properties of 2D materials using first-principles calculations. Her recent work involved exploring plasmonic response of recently discovered 2D sheets of boron, and determining the stability of these sheets with doping via atypical simulation technique.  She also works on the optical properties of 2D materials, and tinkers on finding new combinations of nano-catalysts for enhanced hydrogen evolution reactions.

Sharmila finished her Ph.D. from the Theoretical Sciences Unit in JNCASR, Bangalore, India in 2014. She was a postdoc at the John A. Paulson’s School of Engineering and Applied Sciences, at Harvard University from 2015 to 2016 before joining Prof. Yakobson’s group in the Material Science and NanoEngineering department at Rice University in 2016.

Salt boosts creation of 2D materials

Rice scientists show how salt lowers reaction temperatures to make novel materials

A dash of salt can simplify the creation of two-dimensional materials, and thanks to Rice University scientists, the reason is becoming clear.

Boris Yakobson, a Rice professor of materials science and nanoengineering and of chemistry, was the go-to expert when a group of labs in Singapore, China, Japan and Taiwan used salt to make a “library” of 2D materials that combined transition metals and chalcogens. These compounds could lead to smaller and faster transistors, photovoltaics, sensors and catalysts, according to the researchers.

Through first-principles molecular dynamics simulations and accurate energy computations, Yakobson and his colleagues determined that salt reduces the temperature at which some elements interact in a chemical vapor deposition (CVD) furnace. That makes it easier to form atom-thick layers similar to graphene but with the potential to customize their chemical composition for specific layer-material and accordingly electrical, optical, catalytic and other useful properties.

The research team including Yakobson and Rice postdoctoral researcher Yu Xie and graduate student Jincheng Lei reported its results this week in Nature.

The clip shows a molecular dynamics simulation of a layer of salt and molybdenum oxide mixing together to form molybdenum oxychloride. The atoms are oxygen (red), sodium (yellow), chlorine (green), and molybdenum (purple).

– See more at Rice News

Graphene grows stronger against the wind

Rice, Oak Ridge National Laboratory technique grows pristine foot-long graphene

Original image by Andy Sproles/Oak Ridge National Laboratory, U.S. Dept. of Energy.

Is there a way to make big sheets of pristine graphene or other two-dimensional materials? The answer is blowing in the wind.

That’s the heart of a discovery by scientists at Rice University, New Mexico State University and the Department of Energy’s Oak Ridge National Laboratory (ORNL) who grew single-atom-thick graphene monocrystals to unprecedented sizes.

The technique developed by ONRL researcher and lead author Ivan Vlassiouk, New Mexico scientist Sergei Smirnov and Rice materials theorist and co-author Boris Yakobson in principle produces pristine graphene of unlimited size and makes it suitable for roll-to-roll production. Their process deposits a narrow band of hydrocarbon precursor onto a moving substrate, with a buffer gas blowing the carbon atoms toward the growing front. Once the atoms grab ahold of the substrate and crystallize into a seed of graphene, the buffer wind prompts them to cohere into a single growing sheet.

The researchers reported in Nature Materials their success in growing atom-thin sheets of graphene a foot long and a few inches wide, limited only by the width of the equipment. The single crystal of two-dimensional carbon grows at an inch per hour in a custom-built chemical vapor deposition (CVD) furnace.

The work is featured also on the popular YouTube Science channel SciShow:

– See more at Rice News

Borophene shines alone as 2-D plasmonic material

Rice University scientists calculate flat boron capable of visible plasmon emissions

Illustration by Sharmila Shirodkar.

An atom-thick film of boron could be the first pure two-dimensional material able to emit visible and near-infrared light by activating its plasmons, according to Rice University scientists. That would make the material known as borophene a candidate for plasmonic and photonic devices like biomolecule sensors, waveguides, nanoscale light harvesters and nanoantennas. Plasmons are collective excitations of electrons that flow across the surface of metals when triggered by an input of energy, like laser light. Significantly, delivering light to a plasmonic material in one color (determined by the light’s frequency) can prompt the emission of light in another color.

Models by Rice theoretical physicist Boris Yakobson and his colleagues predict that borophene would be the first known 2-D material to do so naturally, without modification. The lab’s simulations are detailed in a paper by Yakobson with lead authors Yuefei Huang, a graduate student, and Sharmila Shirodkar, a postdoctoral researcher, in the Journal of the American Chemical Society.

– See more at Rice News

2D Boron on the Cover of Chem Soc Rev

Chemical Society Reviews features our review on two-dimensional boron on its front cover

In a recent article, we review the current theoretical and experimental progress in realizing boron atomic layers. Starting by describing a decade-long effort towards understanding the size-dependent structures of boron clusters, we present how theory plays a role in extrapolating boron clusters into 2D form, from a freestanding state to that on substrates, as well as in exploring practical routes for their synthesis that recently culminated in experimental realization. While 2D boron has been revealed to have unusual mechanical, electronic and chemical properties, materializing its potential in practical applications remains largely impeded by lack of routes towards transfer from substrates and controlled synthesis of quality samples.

The review is on the list of referee-recommended articles, HOT Chem Soc Rev articles for October, and is free to access until 13th December 2017.

The quaternary 2D alloys are on Advanced Materials cover

Rice scientists create flat composite with tunable optical bandgap

Rice University scientists have discovered a two-dimensional alloy with an optical bandgap that can be tuned by the temperature used to grow it.

The Rice lab of materials scientist Pulickel Ajayan grew the four-component alloy of transition metals molybdenum and tungsten with chalcogens sulfur and selenium in a chemical vapor deposition furnace. They found changes in temperature made subtle changes in the way atoms assembled and also altered the properties that determine how they absorb and emit light.

Their experiments were built upon work by the lab of Rice theoretical physicist Boris Yakobson, which created scores of models to predict how various combinations of the four elements should work.

The process should be of interest to engineers looking to make smaller, more-efficient devices. Because the bandgap falls in the optical range of the electromagnetic spectrum, the researchers said solar cells and light-emitting diodes might be the first beneficiaries.

The paper appears as a cover story in the current issue of Advanced Materials.

– See more at Rice News

Landscapes give latitude to 2-D material designers

Rice, Oak Ridge scientists show growing atom-thin sheets on cones allows control of defects

Hands of Henry” (Nitant Gupta, c. 2017; WS2 on conical canvas)

Rice University researchers have learned to manipulate two-dimensional materials to design in defects that enhance the materials’ properties.

The Rice lab of theoretical physicist Boris Yakobson and colleagues at Oak Ridge National Laboratory are combining theory and experimentation to prove it’s possible to give 2-D materials specific defects, especially atomic-scale seams called grain boundaries. These boundaries may be used to enhance the materials’ electronic, magnetic, mechanical, catalytic and optical properties.

The key is introducing curvature to the landscape that constrains the way defects propagate. The researchers call this “tilt grain boundary topology,” and they achieve it by growing their materials onto a topographically curved substrate — in this case, a cone. The angle of the cone dictates if, what kind and where the boundaries appear.

The research is the subject of a paper in the American Chemical Society journal ACS Nano.

– See more at Rice News

Self-optimizing catalysts for hydrogen evolution on the cover of Nature Energy

Rice, Lawrence Livermore scientists replace expensive platinum for efficient hydrogen production

Scientists at Rice University and the Lawrence Livermore National Laboratory have predicted and created new two-dimensional electrocatalysts to extract hydrogen from water with high performance and low cost.

In the process, they also created a simple model to screen materials for catalytic activity.

Several catalysts were modeled by Rice theoretical physicist Boris Yakobson and lead author Yuanyue Liu, a former graduate student in his lab, and made and tested by Rice materials scientists led by Pulickel Ajayan and Jun Lou. They found the new dichalcogenide catalysts matched the efficiency of platinum — the most common hydrogen evolution reaction (HER) catalyst in water-splitting cells — and can be made at a fraction of the cost.

The study is a cover story in the September issue of Nature Energy.

– See more at Rice News

Nothing Boring about the Thinnest Boron Ever

Department of Energy’s Office of Science (BES) highlights our work on 2D boron

… Can boron, which is adjacent to carbon on the Periodic Table, also form a 2-D material and, if so, what are its properties? Researchers at Rice University used theory and simulation techniques to identify possible 2-D boron structures. Their findings showed that, based upon the metal substrate used during the fabrication process, the structure of monolayer boron changed drastically. Using this information, researchers from Argonne National Laboratory, Northwestern University, and their collaborators from other institutions utilized the Department of Energy’s Center for Nanoscale Material, a user facility, to attempt the synthesis of borophene on a silver substrate.

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Boron atoms stretch out, gain new powers

Rice simulations demonstrate 1-D material’s stiffness, electrical versatility

Hold on, there, graphene. You might think you’re the most interesting new nanomaterial of the century, but boron might already have you beat, according to scientists at Rice University.

A Rice team that simulated one-dimensional forms of boron — both two-atom-wide ribbons and single-atom chains — found they possess unique properties. The new findings appear this week in the Journal of the American Chemical Society.

For example, if metallic ribbons of boron are stretched, they morph into antiferromagnetic semiconducting chains, and when released they fold back into ribbons.

In The News

Nano-chimneys can cool circuits

chim_v2Rice scientists calculate tweaks to graphene would form phonon-friendly cones

A few nanoscale adjustments may be all that is required to make graphene-nanotube junctions excel at transferring heat, according to Rice University scientists.

The Rice lab of theoretical physicist Boris Yakobson found that putting a cone-like “chimney” between the graphene and nanotube all but eliminates a barrier that blocks heat from escaping.

The research appears in the American Chemical Society’s Journal of Physical Chemistry C.

Heat is transferred through phonons, quasiparticle waves that also transmit sound. The Rice theory offers a strategy to channel damaging heat away from next-generation nano-electronics.

– See more at Rice News


The “D-loops” are on Advanced Materials cover

adv_mater_coverThe December 14 issue of Advanced Materials features our work on carbon fibers on its back cover.

The study presents the “D-loops”, a new type of structural defect in carbon fibers, which may have highly detrimental effect on their mechanical properties and can define a new fundamental upper limit to their strength. These defects form exclusively during polyacrylonitrile (PAN) carbonization, act as stress concentrators in the graphitic basal plane, and cannot be removed by local annealing.