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Site specific metallic to semiconductor transition in selenium adsorbed armchair single wall carbon nanotubes
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View: Figures


Image of FIG. 1.
FIG. 1.

(Color online) Description of adsorption sites for Se adsorption in SWCNT. p-site is perpendicular to the tube axis. a-site is angled with respect to the tube axis.

Image of FIG. 2.
FIG. 2.

(Color online) Radial deformation of nanotubes by Se adsorption in a-CNT (16.6% Se adsorbed in a-site) and p-CNT (16.6% Se adsorbed in p-site).

Image of FIG. 3.
FIG. 3.

(Color online) Variation of binding energy and bond length with diameter of the nanotube for Se-adsorption in a-CNT and p-CNT.

Image of FIG. 4.
FIG. 4.

(Color online) Strain in the C-C bond at the Se adsorbed site and at the neighboring free site in a-CNTs and p-CNTs. The closed symbols denote the bound site and open symbols refer to the free sites.

Image of FIG. 5.
FIG. 5.

Band structure of p-CNT (4,4) with Se coverage (a) pristine, (b) 1-Se adsorbed, (c) 8% Se coverage, (d) 16.6% Se coverage.

Image of FIG. 6.
FIG. 6.

Influence of Se adsorption to the band structure of SWCNTs (4,4) (top panel) and (9,9) (bottom panel). (a) and (d) Pristine SWCNT, (b) and (e) 16.6% Se adsorbed a-CNT, (c) and (f) 16.6% Se adsorbed p-CNT.

Image of FIG. 7.
FIG. 7.

(Color online) Selenium induced bandgap variation with diameter in p-CNTs. The solid line represents fit to Eg = 2c(do/D). Here D is the diameter, do is the C-C bond distance in graphene, and c is a constant.

Image of FIG. 8.
FIG. 8.

(Color online) Unrolled sheet of armchair SWCNT showing the unit vectors a, b, and origin ‘o’ along with the tube axis and supercell length. The A and B sublattices are shown along with the Se adsorption site C (open circles) in a-CNT and site D (close circles) in p-CNT. The vectors a′ and b′ represent unit vectors for adsorbed Se site in a-CNT. The vectors a″ and b″ denote the same for p-CNTs. R is the relative position vector.

Image of FIG. 9.
FIG. 9.

(Color online) Charge density of (a) a-CNTs and (b) p-CNTs; showing charge distribution at the Se bound and free sites of SWCNT (4,4).

Image of FIG. 10.
FIG. 10.

(Color online) Partial density of states of the p-states in the smallest SWCNT (4,4) for (a) pristine, (b) a-CNT, (c) p-CNT. In pristine, Cp is the contribution from the p-states of carbon. In Se-SWCNTs, the contribution from carbon p-states bonded to Se is indicated as Cb (dashed lines) and that are not bonded to Se is indicated as Cnb (dotted lines). The contribution from Se-p states is indicated as Sep (solid lines).


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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Site specific metallic to semiconductor transition in selenium adsorbed armchair single wall carbon nanotubes