Three parallel algorithms for classical molecular dynamics are presented. The first assigns each processor a fixed subset of atoms; the second assigns each a fixed subset of inter-atomic forces to compute; the third assigns each a fixed spatial region. The algorithms are suitable for molecular dynamics models which can be difficult to parallelize efficiently—those with short-range forces where the neighbors of each atom change rapidly. They can be implemented on any distributed-memory parallel machine which allows for message-passing of data between independently executing processors. The algorithms are tested on a standard Lennard-Jones benchmark problem for system sizes ranging from 500 to 100,000,000 atoms on several parallel supercomputers--the nCUBE 2, Intel iPSC/860 and Paragon, and Cray T3D. Comparing the results to the fastest reported vectorized Cray Y-MP and C90 algorithm shows that the current generation of parallel machines is competitive with conventional vector supercomputers even for small problems. For large problems, the spatial algorithm achieves parallel efficiencies of 90% and a 1840-node Intel Paragon performs up to 165 faster than a single Cray C9O processor. Trade-offs between the three algorithms and guidelines for adapting them to more complex molecular dynamics simulations are also discussed.

Fast parallel algorithms for short-range molecular dynamics

This article reviews the basic theoretical aspects of graphene, a one-atom-thick allotrope of carbon, with unusual two-dimensional Dirac-like electronic excitations. The Dirac electrons can be controlled by application of external electric and magnetic fields, or by altering sample geometry and/or topology. The Dirac electrons behave in unusual ways in tunneling, confinement, and the integer quantum Hall effect. The electronic properties of graphene stacks are discussed and vary with stacking order and number of layers. Edge (surface) states in graphene depend on the edge termination (zigzag or armchair) and affect the physical properties of nanoribbons. Different types of disorder modify the Dirac equation leading to unusual spectroscopic and transport properties. The effects of electron-electron and electron-phonon interactions in single layer and multilayer graphene are also presented.

/pdf/the-electronic-properties-of-graphene-2siyzsnf5w.pdf

The electronic properties of graphene

Single-layer metal dichalcogenides are two-dimensional semiconductors that present strong potential for electronic and sensing applications complementary to that of graphene.

/pdf/electronics-and-optoelectronics-of-two-dimensional-2jbqr1unvw.pdf

Electronics and optoelectronics of two-dimensional transition metal dichalcogenides.

There is intense interest in graphene in fields such as physics, chemistry, and materials science, among others. Interest in graphene's exceptional physical properties, chemical tunability, and potential for applications has generated thousands of publications and an accelerating pace of research, making review of such research timely. Here is an overview of the synthesis, properties, and applications of graphene and related materials (primarily, graphite oxide and its colloidal suspensions and materials made from them), from a materials science perspective.

/pdf/graphene-and-graphene-oxide-synthesis-properties-and-2q80uaujok.pdf

Graphene and Graphene Oxide: Synthesis, Properties, and Applications

The richness of optical and electronic properties of graphene attracts enormous interest. Graphene has high mobility and optical transparency, in addition to flexibility, robustness and environmental stability. So far, the main focus has been on fundamental physics and electronic devices. However, we believe its true potential lies in photonics and optoelectronics, where the combination of its unique optical and electronic properties can be fully exploited, even in the absence of a bandgap, and the linear dispersion of the Dirac electrons enables ultrawideband tunability. The rise of graphene in photonics and optoelectronics is shown by several recent results, ranging from solar cells and light-emitting devices to touch screens, photodetectors and ultrafast lasers. Here we review the state-of-the-art in this emerging field.

/pdf/graphene-photonics-and-optoelectronics-3ddg6ukzcu.pdf

Graphene photonics and optoelectronics

We describe a simple process for the fabrication of ultrathin, transparent, optically homogeneous, electrically conducting films of pure single-walled carbon nanotubes and the transfer of those films to various substrates. For equivalent sheet resistance, the films exhibit optical transmittance comparable to that of commercial indium tin oxide in the visible spectrum, but far superior transmittance in the technologically relevant 2- to 5-micrometer infrared spectral band. These characteristics indicate broad applicability of the films for electrical coupling in photonic devices. In an example application, the films are used to construct an electric field-activated optical modulator, which constitutes an optical analog to the nanotube-based field effect transistor.

http://science.sciencemag.org/content/sci/305/5688/1273.full.pdf

Transparent, Conductive Carbon Nanotube Films

The semiconductor industry has been able to improve the performance of electronic systems for more than four decades by making ever-smaller devices. However, this approach will soon encounter both scientific and technical limits, which is why the industry is exploring a number of alternative device technologies. Here we review the progress that has been made with carbon nanotubes and, more recently, graphene layers and nanoribbons. Field-effect transistors based on semiconductor nanotubes and graphene nanoribbons have already been demonstrated, and metallic nanotubes could be used as high-performance interconnects. Moreover, owing to the excellent optical properties of nanotubes it could be possible to make both electronic and optoelectronic devices from the same material.

Carbon-based electronics.

We have fabricated graphene nano-ribbon field-effect transistor devices and investigated their electrical properties as a function of ribbon width. Our experiments show that the resistivity of a ribbon increases as its width decreases, indicating the impact of edge states. Analysis of temperature-dependent measurements suggests a finite quantum confinement gap opening in narrow ribbons. The electrical current noise of the graphene ribbon devices at low frequency is found to be dominated by the 1/f noise.

Graphene nano-ribbon electronics

Single-wall carbon nanotube field-effect transistors (CNFETs) have been shown to behave as Schottky barrier (SB) devices. It is not clear, however, what factors control the SB size. Here we present the first statistical analysis of this issue. We show that a large data set of more than 100 devices can be consistently accounted by a model that relates the on-current of a CNFET to a tunneling barrier whose height is determined by the nanotube diameter and the nature of the source/drain metal contacts. Our study permits identification of the desired combination of tube diameter and type of metal that provides the optimum performance of a CNFET.

/pdf/the-role-of-metal-nanotube-contact-in-the-performance-of-5f09ldmsky.pdf

The Role of Metal-Nanotube Contact in the Performance of Carbon Nanotube Field-Effect Transistors

Single-walled carbon nanotubes (SWCNTs) have been shown to exhibit excellent electrical properties, such as ballistic transport over several hundred nanometers at room temperature. Field-effect transistors (FETs) made from individual tubes show dc performance specifications rivaling those of state-of-the-art silicon devices. An important next step is the fabrication of integrated circuits on SWCNTs to study the high-frequency ac capabilities of SWCNTs. We built a five-stage ring oscillator that comprises, in total, 12 FETs side by side along the length of an individual carbon nanotube. A complementary metal-oxide semiconductor‐type architecture was achieved by adjusting the gate work functions of the individual p-type and n-type FETs used.

http://science.sciencemag.org/content/sci/311/5768/1735.full.pdf

Zhihong Chen

Papers

Transparent, Conductive Carbon Nanotube Films

Carbon-based electronics.

Graphene nano-ribbon electronics

The Role of Metal-Nanotube Contact in the Performance of Carbon Nanotube Field-Effect Transistors

An integrated logic circuit assembled on a single carbon nanotube.