Temperature Dependence of the Band Gap of Semiconducting Carbon Nanotubes

Details Temperature Dependence of the Band Gap of Semiconducting Carbon Nanotubes Temperature Dependence of the Band Gap of Semiconducting Carbon Nanotubes

2004-12-09

arxiv.org/abs/cond-mat/0412252v1

Physics

Condensed Matter

Materials Science

To appear in Phys. Rev. Lett

Scientific paper

10.1103/PhysRevLett.94.036801

The temperature dependence of the band gap of semiconducting single-wall carbon nanotubes (SWNTs) is calculated by direct evaluation of electron-phonon couplings within a ``frozen-phonon'' scheme. An interesting diameter and chirality dependence of $E_g(T)$ is obtained, including non-monotonic behavior for certain tubes and distinct ``family'' behavior. These results are traced to a strong and complex coupling between band-edge states and the lowest-energy optical phonon modes in SWNTs. The $E_g(T)$ curves are modeled by an analytic function with diameter and chirality dependent parameters; these provide a valuable guide for systematic estimates of $E_g(T)$ for any given SWNT. Magnitudes of the temperature shifts at 300 K are smaller than 12 meV and should not affect $(n,m)$ assignments based on optical measurements.

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