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Transitions between semiconductor and metal induced by mixed deformation in carbon nanotube devices
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Image of FIG. 1.
FIG. 1.

Schematic representation of the device configuration. The models are structured by following steps: (a) compressing (8,0) [or (9,0) ] SWNT radially makes the SWNT in high curvature configuration, rendering it especially favorable site for chemisorption. (b) Chemisorbs hydrogen atoms to make the carbon atoms to recouple by orbital overlap across the stripes. We name the SWNT with such radial deformation as BRT. (c) Elongates the BRT homogeneously along its axis. We apply EBRT to represent the SWNT with the mixed deformation. (d) describes molecular junction consists of the center scatter region and the electrodes. The center scatter region is a supercell composed of three unit cells with 96 carbon atoms and 12 hydrogen atoms. The electrode is corresponding semi-infinite period construction.

Image of FIG. 2.
FIG. 2.

(a) and (b) describe the calculated current as a function of the applied bias voltage for SWCNT(8,0), BRT(8,0) and EBRT(8,0), SWCNT(9,0), BRT (9,0), and EBRT(9,0) molecular device, respectively. (c)–(h) describe and the corresponding PDOS of the molecule as a function of incident electron energy at zero bias for SWCNT(8,0), M1-BRT(8,0), M2-BRT(8,0), ESWCNT(8,0), M1-EBRT(8,0), and M2-EBRT(8,0), respectively. Solid and dash-doted curves in (c)–(h) correspond to the transmission spectra and PDOS, respectively. The vertical dash-doted curves stand for molecular orbitals, and the Fermi level is set to be the origin of energy.

Image of FIG. 3.
FIG. 3.

Calculated band structures: (a)–(e) correspond to SWCNT(8,0), M1-BRT(8,0), M2-BRT(8,0), SWCNT(9,0), and BRT(9,0), respectively, (f)–(j) correspond to ESWCNT(8,0), M1-EBRT(8,0), M2-EBRT(8,0), SWCNT(9,0), and EBRT(9,0), respectively. The Fermi level is set to be zero.


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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Transitions between semiconductor and metal induced by mixed deformation in carbon nanotube devices