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Issue 15, 2012
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First-principles prediction of charge mobility in carbon and organic nanomaterials

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Abstract

We summarize our recent progresses in developing first-principles methods for predicting the intrinsic charge mobility in carbon and organic nanomaterials, within the framework of Boltzmann transport theory and relaxation time approximation. The electron–phonon couplings are described by Bardeen and Shockley's deformation potential theory, namely delocalized electrons scattered by longitudinal acoustic phonons as modeled by uniform lattice dilation. We have applied such methodology to calculating the charge carrier mobilities of graphene and graphdiyne, both sheets and nanoribbons, as well as closely packed organic crystals. The intrinsic charge carrier mobilities for graphene sheet and naphthalene are calculated to be 3 × 105 and ∼60 cm2 V−1 s−1 respectively at room temperature, in reasonable agreement with previous studies. We also present some new theoretical results for the recently discovered organic electronic materials, diacene-fused thienothiophenes, for which the charge carrier mobilities are predicted to be around 100 cm2 V−1 s−1.

Graphical abstract: First-principles prediction of charge mobility in carbon and organic nanomaterials

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Publication details

The article was received on 11 Mar 2012, accepted on 08 May 2012 and first published on 14 May 2012


Article type: Feature Article
DOI: 10.1039/C2NR30585B
Nanoscale, 2012,4, 4348-4369

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    First-principles prediction of charge mobility in carbon and organic nanomaterials

    J. Xi, M. Long, L. Tang, D. Wang and Z. Shuai, Nanoscale, 2012, 4, 4348
    DOI: 10.1039/C2NR30585B

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