Temperature Dependence of the Band Gap of Semiconducting Carbon Nanotubes

Abstract

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.

To appear in Phys. Rev. Lett

References in corpus (3)

• The SIESTA method for ab initio order-N materials simulation
• Efficient index handling of multidimensional periodic boundary conditions
• Excitonic Effects and Optical Spectra of Single-Walled Carbon Nanotubes

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