Materials Research Consortium for Energy Efficient Electronic Devices MARCEED

Tsukuba, Japan

Materials Research Consortium for Energy Efficient Electronic Devices MARCEED

Tsukuba, Japan

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Tajima N.,Japan National Institute of Materials Science | Tajima N.,Materials Research Consortium for Energy Efficient Electronic Devices MARCEED | Kaneko T.,Japan National Institute of Materials Science | Kaneko T.,Materials Research Consortium for Energy Efficient Electronic Devices MARCEED | And 5 more authors.
Japanese Journal of Applied Physics | Year: 2014

Carbon atom dimerization on copper surfaces, the initial process of carbon atom nucleation in Cu-CVD graphene growth, has been studied with first principles molecular dynamics (MD) simulations. The calculated results suggest that the copper surface almost melts at the typical CVD temperature <1000 °C, and the surface roughening affects the carbon-metal interactions and the energetics of this reaction. Cu(111) and Cu(001) surfaces show different surface roughening behaviors, resulting in different energetics for the reactions on these surfaces. © 2014 The Japan Society of Applied Physics.


Kaneko T.,Japan National Institute of Materials Science | Kaneko T.,Materials Research Consortium for Energy Efficient Electronic Devices MARCEED | Ohno T.,Japan National Institute of Materials Science | Ohno T.,Materials Research Consortium for Energy Efficient Electronic Devices MARCEED | Ohno T.,University of Tokyo
Japanese Journal of Applied Physics | Year: 2014

We have investigated the effect of surface oxidation on the transport properties in graphene-Co and -Ni junctions by introducing oxygen atoms between graphene and metal surfaces using the density functional theory and the nonequilibrium Green's function method. When O atoms are intercalated between graphene and metal surfaces, graphene is physisorbed on Ni and Co surfaces while it is chemisorbed on the pristine Ni and Co surfaces. Then, the linear dispersion survives and the injection of electron from the metal electrodes into graphene is prohibited. Our results suggest that the good contacts of metal electrodes to graphene are significant role on the reduction of contact resistance. © 2014 The Japan Society of Applied Physics.


Kaneko T.,Japan National Institute of Materials Science | Kaneko T.,Materials Research Consortium for Energy Efficient Electronic Devices MARCEED | Yamasaki T.,Japan National Institute of Materials Science | Yamasaki T.,Materials Research Consortium for Energy Efficient Electronic Devices MARCEED | And 6 more authors.
Surface Science | Year: 2016

We have found that 4H-SiC(0001) and (0001¯) surfaces can reconstruct to stable (2 × 1) π-bonded chain structures, which are the same kind of structure that was predicted by Pandey for Si(111) surface (K. C. Pandey, 1981) but have not been examined for the SiC surfaces so far. Their relative energy gain on (0001) and (0001¯) surfaces to the ideal spin non-polarized surfaces are 0.275-0.298 eV/(1 × 1) and 0.378-0.441 eV/(1 × 1), respectively. The band gaps of the π-bonded chain models for 4H-SiC(0001) and (0001¯) are 1.34-1.36 eV and 1.92-2.46 eV, respectively, which are much larger than that for Si(111) due to difference between energy levels of p-orbitals of Si and C atoms. © 2015 Elsevier B.V. All rights reserved.


Kaneko T.,Japan National Institute of Materials Science | Kaneko T.,Materials Research Consortium for Energy Efficient Electronic Devices MARCEED | Tajima N.,Japan National Institute of Materials Science | Tajima N.,Materials Research Consortium for Energy Efficient Electronic Devices MARCEED | And 4 more authors.
Japanese Journal of Applied Physics | Year: 2016

We investigate the energetics of a polyanthracene formation in the bottom-up fabrication of atomically precise graphene nanoribbons on Au(111) using first-principles calculations based on the density functional theory. We show that the structure of precursor molecules plays a decisive role in the C-C coupling reaction. The reaction energy of the dimerization of anthracene dimers is a larger negative value than that of the dimerization of anthracene monomers, suggesting that the precursor molecule used in experiments has a favorable structure for graphene nanoribbon fabrication. © 2016 The Japan Society of Applied Physics.


Kaneko T.,Japan National Institute of Materials Science | Kaneko T.,Materials Research Consortium for Energy Efficient Electronic Devices MARCEED | Ohno T.,Japan National Institute of Materials Science | Ohno T.,Materials Research Consortium for Energy Efficient Electronic Devices MARCEED | Ohno T.,University of Tokyo
Japanese Journal of Applied Physics | Year: 2016

We investigate the structures, stability and electronic properties of graphene adsorbed on Y2O3(111) using first-principles calculations based on density functional theories. When the interface of Y2O3(111) is terminated by an Y-layer, graphene is chemisorbed on Y2O3, resulting in the strong modification of electronic band structures. When the Y2O3(111) surface is terminated with O atoms and extra O atoms, on the other hand, graphene is physisorbed on Y2O3(111). Therefore, an O-rich environment is preferable for the graphene and Y2O3 interface. © 2016 The Japan Society of Applied Physics.

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