Related to the automated search which I mentioned in my previous post Beyond graphene, AFLOWLIB.ORG have posted a description and announcement of an extensive automated “software framework for high-throughput calculation of crystal structure properties of alloys, intermetallics and inorganic compounds.” See the publication “AFLOW: an automatic framework for high-throughput materials discovery“, as well as their website.
Beyond graphene
I have posted several times on the topic of graphene. There is considerable interest in other two-dimensional (2D) materials. I would like to point out two recent papers.
S Butler, et al., ACS Nano, 2013, 7 (4), pp 2898–2926
“Progress, Challenges, and Opportunities in Two-Dimensional Materials Beyond Graphene”
This is a big review (29 pages, 340 references) with an experimental emphasis. It encompasses four major sections: known syntheses and preparation strategies, sample characterization techniques, bulk vs. single/few layer electronic behavior, and applications. It is quite readable by the non-specialist.
(The paper can be found on-line.)
S Lebègue, et al., Phys. Rev. X 3, 031002 (2013)
“Two-Dimensional Materials from Data Filtering and Ab Initio Calculations”
The emphasis of this theoretical paper is to identify previously unknown 2D materials which may have interesting properties. Running through a database of crystollographic structures, the authors select bulk materials according to their unit cell packing ratios and the gap between adjacent c-planes. The geometries of the corresponding single layer structures are optimized, driving the forces on the constituent atoms toward zero. As a last step, the band structure and density of states are determined for each candidate structure. This process resulted in 92 2D candidate compounds.
Gap-free graphene FET
To date, field effect transistors based on graphene have all introduced a band gap into the graphene beneath the gate. Various treatments like oxidation, hydrogenation, etc. are difficult to control and furthermore adversely impact the novel properties of pristine graphene which one would like to retain. In the May 28 issue of PNAS, a joint work between researchers at KAIST and KIAS in Korea and at CalTech in southern California proposes using pristine graphene with a saw-toothed gate field instead of the ordinary rectangular gate field. Since gate geometry is something we know how to engineer, this proposal may lead to more readily manufacturable digital graphene devices.
Experimenting with monolayers
We noted some time ago that the properties of monolayer materials (graphene, molybdenum disulfide, etc.) would be quite susceptible to contamination. This is indeed the case, and the contamination sources may be quite surprising! Caillier et al. report that their graphene samples appear to be n-doped by contaminants emanating from the cold cathode pressure gauge in their system.
Nanoparticle transport through nanotubes
Two recent articles show very surprising mechanisms for transporting nanoparticles through nanotubes. In the first, Xu and Chen at Columbia embed a single water molecule inside a fullerene cage, which was placed inside a carbon nanotube. An applied electrical field parallel to the tube causes the fullerene to migrate, even though the cage and its entrapped water molecule are electrically neutral. This phenomenon seems to be due to conservation of energy and momentum: the initially randomly oriented water molecule largely aligns with the electrical field. Leftover momentum provides the kick needed to move the whole cage forward. There’s a nice summary here.
In the second, the Cohen group at Berkeley show that an iron nanoparticle migrates through a carbon nanotube with an applied electrical field. In this case, electromigration within the nanoparticle induces something like a plastic flow of the particle through the tube.
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