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Study Findings on Nanostructures Are Outlined in Reports from Himachal Pradesh University (First-principle study of nanostructures of functionalized...

August 6, 2014

Study Findings on Nanostructures Are Outlined in Reports from Himachal Pradesh University (First-principle study of nanostructures of functionalized graphene)

By a News Reporter-Staff News Editor at Electronics Newsweekly -- Fresh data on Nanostructures are presented in a new report. According to news reporting originating in Himachal Prades, India, by VerticalNews journalists, research stated, "We present first-principle calculations of 2D nanostructures of graphene functionalized with hydrogen and fluorine, respectively, in chair conformation. The partial density of states, band structure, binding energy and transverse displacement of C atoms due to functionalization (buckling) have been calculated within the framework of density functional theory as implemented in the SIESTA code."

The news reporters obtained a quote from the research from Himachal Pradesh University, "The variation in band gap and binding energy per add atom have been plotted against the number of add atoms, as the number of add atoms are incremented one by one. In all, 37 nanostructures with 18C atoms, 3 x 3 x 1 (i.e., the unit cell is repeated three times along x-axis and three times along y-axis) supercell, have been studied. The variation in C-C, C-H and C-F bond lengths and transverse displacement of C atoms (due to increase in add atoms) have been tabulated. A large amount of buckling is observed in the carbon lattice, 0.0053-0.7487 angstrom, due to hydrogenation and 0.0002-0.5379 angstrom, due to fluorination. As the number of add atoms (hydrogen or fluorine) is increased, a variation in the band gap is observed around the Fermi energy, resulting in change in behaviour of nanostructure from conductor to semiconductor/insulator. The binding energy per add atom increases with the increase in the number of add atoms. The nanostructures with 18C+18H and 18C+18F have maximum band gap of 4.98 eV and 3.64 eV, respectively, and binding energy per add atom -3.7562 eV and -3.3507 eV, respectively. Thus, these nanostructures are stable and are wide band-gap semiconductors, whereas the nanostructures with 18C+2H, 18C+4H, 18C+4F, 18C+8F, 18C+10F and 18C+10H atoms are small band-gap semiconductors with the band gap lying between 0.14 eV and 1.72 eV. Fluorine being more electronegative than hydrogen, the impact of electronegativity on band gap, binding energy and bond length is visible."

According to the news reporters, the research concluded: "It is also clear that it is possible to tune the electronic properties of functionalized graphene, which makes it a suitable material in microelectronics."

For more information on this research see: First-principle study of nanostructures of functionalized graphene. Pramana-Journal of Physics, 2014;82(6):1103-1117. Pramana-Journal of Physics can be contacted at: Indian Acad Sciences, C V Raman Avenue, Sadashivanagar, P B #8005, Bangalore 560 080, India.

Our news correspondents report that additional information may be obtained by contacting N. Kumar, Himachal Pradesh Univ, Dept. of Phys, Shimla 171005, Himachal Prades, India. Additional authors for this research include J.D. Sharma and P.K. Ahluwalia.

Keywords for this news article include: Asia, India, Electronics, Semiconductor, Nanostructural, Nanostructures, Nanotechnology, Himachal Prades, Emerging Technologies

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Source: Electronics Newsweekly

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