MONTE CARLO STUDIES OF ELECTRONIC TRANSPORT IN HELICALLY COILED CARBON NANOTUBES
We studied the stationary electron transport of semiconduction single-wall straight and helically coiled carbon nanotubes in the presence of electron- phonon interaction. The electron and phonon bands as well as electron phonon coupling matrix elements are obtained from quantum mechanical calculations with the application of symmetry. Total scattering rate for all electronic states relevant for charge transport is obtained as a sum over independent processes. Transport simulation is realized by Monte Carlo algorithm, where free flight time and scattering mechanism are selected randomly. The obtained electron transport properties of helically coiled and straight carbon nanotubes are significantly different. The electron drift velocities in helically coiled nanotubes are several times lower than in straight carbon nanotubes.
I. Laszlo, A. Rassat, The geometric structure of deformed nanotubes and the topological coordinates, J. Chem. Inf. Comput. Sci., Vol. 43−2 (2003) 519.
I. Milošević, Z. P. Popović, M. Damnjanović, Structure and stability of coiled carbon nanotubes, Phys. Stat. Solidi B, Vol. 249 (2012) 2442−2445.
Z. P. Popović, M. Damnjanović, I. Milošević, Carbon nanocoils: structure and stability, Contemporary Materials, Vol. III−1 (2012) 51−54.
G. Pennington, N. Goldsman, Semiclas-sical transport and phonon scattering of electrons in semiconducting carbon nano-tubes, Phys. Rev. B, Vol. 68 (2003) 045426.
D. Porezag, Th. Frauenheim, Th. Köhler, G. Seifert, R. Kaschner, Construction of tight-binding-like potentials on the basis of density-functional theory: Application to carbon, Phys. Rev. B, Vol. 51 (1995) 12947.
J. Jiang, R. Saito, Ge. G. Samsonidze, S. G. Chou, A. Jorio, G. Dresselhaus, M. S. Dressel-haus, Electron-phonon matrix elements in single–wall carbon nanotubes, Phys. Rev. B, Vol. 72 (2005) 235408.
M. Damnjanović, I. Milošević, Line Groups in Physics (Springer-Verlag, Berlin, 2010).
Z. P. Popović, M. Damnjanović, and I. Milošević, Phonon transport in helically coiled carbon nanotubes, Carbon, Vol. 77 (2014) 281–288.
D. W. Brenner, O. A. Shenderova, J. A. Harrison, S. J. Stuart, B. Ni and S. B. Sinnott, A second-generation reactive empirical bond order (REBO) potential energy expression for hydrocarbons, J. Phys. Condens. Matter, Vol. 14 (2002) 783.
M. Damnjanović, I. Milošević, Full Symmetry Implementation in Condensed Matter and Molecular Physics Modified Group Projector Technique, Physics Reports, Vol. 581 (2015) 143.
S. Briggs and J. P. Leburton, Size effects in multisubband quantum wire structures, Phys. Rev. B, Vol. 38 (1988) 8163.
S. Dmitrović, Z. P. Popović, M. Damnjanović and I. Milošević, Structural model of semi-metallic carbon nanotubes, Phys. Stat. Solidi B, Vol. 250 (2013) 2627–2630.
J. Jiang, R. Saito, A. Gruneis, G. Dres-selhaus and M. Dresselhaus, Electron-phonon interaction and relaxation time in graphite, Chem. Phys. Lett., Vol. 392 (2004) 383−389.