Electromechanical responses of single-walled carbon nanotubes: Interplay between the strain-induced energy-gap opening and the pinning of the Fermi level

A comprehensive picture of electromechanical responses of carbon single-walled nanotubes (SWNTs) is obtained using ab initio density-functional theory and self-consistent π-orbital Hamiltonian. We find a linear behavior of the energy gap of zigzag SWNTs as a function of the axial strain with different slopes for compression versus extension. Observed small changes in conductance even with a substantial energy gap due to the strain is attributed to the pinning of the Fermi level near the top of the valence band.

[1]  Leonard,et al.  Role of fermi-level pinning in nanotube schottky diodes , 2000, Physical review letters.

[2]  Meijie Tang,et al.  Reversible electromechanical characteristics of carbon nanotubes underlocal-probe manipulation , 2000, Nature.

[3]  M. P. Anantram,et al.  Band-gap change of carbon nanotubes: Effect of small uniaxial and torsional strain , 1999 .

[4]  M. Dresselhaus,et al.  Physical properties of carbon nanotubes , 1998 .

[5]  Markus Brink,et al.  Tuning carbon nanotube band gaps with strain. , 2003, Physical review letters.

[6]  Leonard,et al.  Negative differential resistance in nanotube devices , 2000, Physical review letters.

[7]  Hafner,et al.  Ab initio molecular dynamics for open-shell transition metals. , 1993, Physical review. B, Condensed matter.

[8]  Amitesh Maiti,et al.  Electronic transport through carbon nanotubes: effects of structural deformation and tube chirality. , 2002, Physical review letters.

[9]  Kong,et al.  Intrinsic electrical properties of individual single-walled carbon nanotubes with small band gaps , 2000, Physical review letters.

[10]  Yang,et al.  Electronic structure of deformed carbon nanotubes , 2000, Physical review letters.

[11]  G. Kresse,et al.  Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set , 1996 .

[12]  H. Dai,et al.  Electromechanical properties of metallic, quasimetallic, and semiconducting carbon nanotubes under stretching. , 2003, Physical review letters.

[13]  A. Zunger,et al.  Self-interaction correction to density-functional approximations for many-electron systems , 1981 .

[14]  A. Charlier,et al.  Uniaxial-stress effects on the electronic properties of carbon nanotubes , 1997 .

[15]  G. Guo,et al.  Linear and nonlinear optical properties of carbon nanotubes from first-principles calculations , 2004 .

[16]  Kong,et al.  Controllable reversibility of an sp(2) to sp(3) transition of a single wall nanotube under the manipulation of an AFM tip: A nanoscale electromechanical switch? , 2000, Physical review letters.

[17]  Kresse,et al.  Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. , 1996, Physical review. B, Condensed matter.

[18]  G. Kresse,et al.  From ultrasoft pseudopotentials to the projector augmented-wave method , 1999 .

[19]  Blöchl,et al.  Projector augmented-wave method. , 1994, Physical review. B, Condensed matter.

[20]  S. Nayak,et al.  Charge distribution and stability of charged carbon nanotubes. , 2002, Physical review letters.

[21]  Charles M. Lieber,et al.  Energy Gaps in "Metallic" Single-Walled Carbon Nanotubes , 2001, Science.