The poster presents a recent work on the Li clustering process on graphene, reporting the geometries, nucleation barriers and electronic structure of the clusters using first principles calculations. The concentration-dependent nucleation barrier for Li on graphene was estimated as well. While the nucleation occurs more readily with increasing Li concentration, potentially leading to the dendrite formation and failure of the Li-ion battery, the existence of the barrier delays nucleation and may allow Li storage on graphene. The electronic structure and charge transfer analyses reveal how the fully-ionized Li adatoms transform to metallic Li during the cluster growth on graphene.
Nano Letters features our work on the cover of its December 2014 issue
In a recent Nano Lett. article, we demonstrate that a 2D mono-elemental semiconductor is a promising candidate. This is exemplified by first-principles study of 2D phosphorus (P), a recently fabricated high-mobility semiconductor. Most of the defects, including intrinsic point defects and grain boundaries, are electronically inactive, thanks to the homoelemental bonding, which is not preferred in heteroelemental system such as MX2. Unlike MX2, the edges of which create deep gap states and cannot be eliminated by passivation, the edge states of 2D P can be removed from the band gap by hydrogen termination. We further find that both the type and the concentration of charge carriers in 2D P can be tuned by doping with foreign atoms.
The cover image represents a “phosphorescent” rendering of some structural and electronic signatures of 2D phosphorus arranged in a collage inspired by the digital rain from “The Matrix” movie.
See more at: Rice News: Phosphorus ‘rain’
Rice University theorists determine factors that give tubes their chiral angles
Many a great idea springs from talks over a cup of coffee. But it’s rare and wonderful when a revelation comes from the cup itself.
Rice University theoretical physicist Boris Yakobson, acting upon sudden inspiration at a meeting last year in Arlington, Va., obtained a couple of spare coffee cups from a server and a pair of scissors and proceeded to lay out – science fair-style – an idea that could have far-reaching implications for the nanotechnology industry.
As reflected in a new paper in Nature Communications, Yakobson and his Rice colleagues, postdoctoral researcher Vasilii Artyukhov and research scientist Evgeni Penev, had come up with the seed (or perhaps, bean) of a simple formula that describes why nanotubes have chirality. Chirality is the property that describes the angle of the carbon atom hexagons that make up a nanotube’s walls.
– See more at: Rice News
Rice University physicists find 2-D form pays no heed to defects
Defects damage the ideal properties of many two-dimensional materials, like carbon-based graphene. Phosphorus just shrugs.
That makes it a promising candidate for nano-electronic applications that require stable properties, according to new research by Rice University theoretical physicist Boris Yakobson and his colleagues.
In a paper in the American Chemical Society journal Nano Letters, the Rice team analyzed the properties of elemental bonds between semiconducting phosphorus atoms in 2-D sheets. Two-dimensional phosphorus is not theoretical; it was recently created through exfoliation from black phosphorus.
– See more at: Rice News
Rice University calculations show carbon-atom chain would go metal to semiconductor
Stretching the material known as carbyne — a hard-to-make, one-dimensional chain of carbon atoms — by just 3 percent can begin to change its properties in ways that engineers might find useful for mechanically activated nanoscale electronics and optics.
The finding by Rice theoretical physicist Boris Yakobson and his colleagues appears in the American Chemical Society journal Nano Letters.
– See more at: Rice News
Rice study narrows the possibilities for gaining control of nanotube type
A single-walled carbon nanotube grows from the round cap down, so it’s logical to think the cap’s formation determines what follows. But according to researchers at Rice University, that’s not entirely so.
Theoretical physicist Boris Yakobson and his Rice colleagues found through exhaustive analysis that those who wish to control the chirality of nanotubes – the characteristic that determines their electrical properties – would be wise to look at other aspects of their growth.
In the study by Yakobson, research scientist Evgeni Penev and postdoctoral researcher Vasilli Artyukhov that was published recently by the American Chemical Society journal ACS Nano, the Rice researchers found that the elastic energy landscapes involved in cap formation are not strong enough to dictate the nanotube’s chirality….more
Check out our posters at the Department of Materials Science and NanoEngineering Open House, Mon., December 9, 2013, Duncan Hall:
- Computational Materials unCovered
- Predictive theory of nanocarbon growth: doping, defects, chirality
- Computational nanomechanics of 3D carbon architectures
Rice University researchers calculate what it would take to make new two-dimensional material
It would be a terrible thing if laboratories striving to grow graphene from carbon atoms kept winding up with big pesky diamonds.
“That would be trouble, cleaning out the diamonds so you could do some real work,” said Rice University theoretical physicist Boris Yakobson, chuckling at the absurd image.
Yet something like that keeps happening to experimentalists working to grow two-dimensional boron. Boron atoms have a strong preference to clump into three-dimensional shapes rather than assemble into pristine single-atom sheets, like carbon does when it becomes graphene. And boron clumps aren’t nearly as sparkly…more
High-impact journal publishes centennial edition with broad overview of materials science at Rice
That is no mistake. The journal published a special issue this fall focused on Rice, the home of a large number of materials researchers that has been recognized by a Times Higher Education survey as the best in the world. more…
When is nothing really something? When it leads to a revelation about boron, an element with worlds of unexplored potential.
Theoretical physicist Boris Yakobson and his team at Rice University have taken an unusual approach to analyzing the possible configurations of two-dimensional sheets of boron, as reported this week in the American Chemical Society journal Nano Letters. more…
Air Force Research Laboratory experiment shows chirality of tube controls speed of growth
The Air Force Research Laboratory in Dayton, Ohio, has experimentally confirmed a theory by Rice University Professor Boris Yakobson that foretold a pair of interesting properties about nanotube growth: That the chirality of a nanotube controls the speed of its growth, and that armchair nanotubes should grow the fastest. more…
A press release from Rice University Office of Public Affairs / News & Media Relations covers recent work by our group published in Nano Letters:
HOUSTON — (Jan. 5, 2012) — Research from Rice University and the University of California at Berkeley may give science and industry a new way to manipulate graphene, the wonder material expected to play a role in advanced electronic, mechanical and thermal applications.
Vasilii Artyukhov, a postdoctoral research associate in Boris Yakobson’s group, is mentioned in an article about a space elevator conference in Seattle. more…
Evgeni Penev from Yakobson’s group has co-authored a book on the theory of high-temperature superconductivity. The book is published by World Scientific and includes 34 figures, more than 700 equations, and 543 references. The authors analyze those basic properties for which understanding can be achieved within the framework of traditional methods of theoretical physics.