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

Graphene is a wonder material with many superlatives to its name. It is the thinnest known material in the universe and the strongest ever measured. Its charge carriers exhibit giant intrinsic mobility, have zero effective mass, and can travel for micrometers without scattering at room temperature. Graphene can sustain current densities six orders of magnitude higher than that of copper, shows record thermal conductivity and stiffness, is impermeable to gases, and reconciles such conflicting qualities as brittleness and ductility. Electron transport in graphene is described by a Dirac-like equation, which allows the investigation of relativistic quantum phenomena in a benchtop experiment. This review analyzes recent trends in graphene research and applications, and attempts to identify future directions in which the field is likely to develop.

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Graphene: Status and Prospects

Graphene has been attracting great interest because of its distinctive band structure and physical properties. Today, graphene is limited to small sizes because it is produced mostly by exfoliating graphite. We grew large-area graphene films of the order of centimeters on copper substrates by chemical vapor deposition using methane. The films are predominantly single-layer graphene, with a small percentage (less than 5%) of the area having few layers, and are continuous across copper surface steps and grain boundaries. The low solubility of carbon in copper appears to help make this growth process self-limiting. We also developed graphene film transfer processes to arbitrary substrates, and dual-gated field-effect transistors fabricated on silicon/silicon dioxide substrates showed electron mobilities as high as 4050 square centimeters per volt per second at room temperature.

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Large-Area Synthesis of High-Quality and Uniform Graphene Films on Copper Foils

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.

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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.

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Graphene photonics and optoelectronics

Epitaxial graphene fabricated by thermal decomposition of the Si-face of silicon carbide (SiC) forms a defined interface to the SiC substrate. As-grown monolayer graphene with buffer layer establishes an ohmic interface even to low-doped (e. g. [N] ≈ 1015 cm-3) SiC, and a specific contact resistance as low as ρC = 5.9×10-6 Ωcm2 can be achieved on highly n-doped SiC layers. After hydrogen intercalation of monolayer graphene, the so-called quasi-freestanding graphene forms a Schottky contact to n-type SiC with a Schottky barrier height of 1.5 eV as determined from C-V analysis and core level photoelectron spectroscopy (XPS). This value, however, strongly deviates from the respective value of less than 1 eV determined from I-V measurements. It was found from conductive atomic force microscopy (C-AFM) that the Schottky barrier is locally lowered on other crystal facets located at substrate step edges. For very small Schottky contacts, the barrier height extracted from I-V curves approaches the value of 1.5 eV from C-V and XPS.

Electrical Nanocharacterization of Epitaxial Graphene/Silicon Carbide Schottky Contacts

Deep Level Transient Spectroscopy (DLTS) and Double-correlated DLTS (DDLTS) measurements have been conducted on Schottky contacts fabricated on n-type 4H-SiC epilayers using different contact metals in order to separate the EH6- and EH7-centers, which usually appear as a broad double peak in DLTS spectra. The activation energy of EH6 (EC - ET(EH6) = 1.203 eV) turns out to be independent of the electric field. As a consequence, EH6 is acceptor-like according to the missing Poole-Frenkel effect. Therefore, it can be excluded that the EH6-center and the prominent acceptor-like Z1/2-center belong to different charge states of the same microscopic defect as theoretically suggested. It is proposed that EH6 is a complex containing a carbon vacancy and another component available at high concentrations. The activation energy of EH7 (EC - ET(EH7) = 1.58 eV) has been evaluated indirectly by fitting the DLTS spectra of the EH6/7 double peak taking the previously determined parameters of EH6 into account.

Z1/2- and EH6-Center in 4H-SiC: Not Identical Defects ?

The effect of phosphorus (P) on the electrical properties of the 4H-SiC / SiO2 interface was investigated. Phosphorus was introduced by surface-near ion implantation with varying ion energy and dose prior to thermal oxidation. Secondary ion mass spectrometry revealed that only part of the implanted P followed the oxidation front to the interface. A negative flatband shift due to residual P in the oxide was found from C-V measurements. Conductance method measurements revealed a significant reduction of density of interface traps Dit with energy EC - Eit > 0.3 V for P+-implanted samples with [P]interface = 1.5 1018 cm-3 in the SiC layer at the interface.

Reduction of Density of 4H-SiC / SiO2 Interface Traps by Pre-Oxidation Phosphorus Implantation

The development of an efficient method to patterning 2D MoS2 into a desired topographic structure is of particular importance to bridge the way towards the
ultimate device. Herein, we demonstrate a patterning
strategy by combining the electron beam lithography with
the surface covalent functionalization. This strategy allows us to generate delicate MoS2 ribbon patterns with a minimum feature size of 2 m in a high throughput rate.
The patterned monolayer MoS2
domain consists of a spatially well-defined heterophase homojunction and alter-
nately distributed surface characteristics, which holds great interest for further exploration of MoS2 based devices.

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Covalent Patterning of 2D MoS2

We present a conceptual study motivated by electrical and thermoelectrical measurements on various near-resonant tunnel junctions. The squeezable nano junction technique allows the quasi-synchronous measurement of conductance G, I(V) characteristics and Seebeck coefficient S. Correlations between G and S are uncovered, in particular boundaries for S(G). We find the simplest and consistent description of the observed phenomena in the framework of the single level resonant tunneling model within which measuring I(V) and S suffice for determining all model parameters. We can further employ the model for assigning thermoelectric efficiencies $$\eta $$
 without measuring the heat flow. Within the ensemble of thermoelectric data, junctions with assigned $$\eta $$
 close to the Carnot limit can be identified. These insights allow providing design rules for optimized thermoelectric efficiency in nanoscale junctions.

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Heiko B. Weber

Papers

Electrical Nanocharacterization of Epitaxial Graphene/Silicon Carbide Schottky Contacts

Z1/2- and EH6-Center in 4H-SiC: Not Identical Defects ?

Reduction of Density of 4H-SiC / SiO2 Interface Traps by Pre-Oxidation Phosphorus Implantation

Covalent Patterning of 2D MoS2

Thermoelectricity of near-resonant tunnel junctions and their relation to Carnot efficiency.