Статья

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

Jinyang XiKey Laboratory of Organic OptoElectronics and Molecular Engineering, Department of Chemistry, Tsinghua University, Beijing 100084, P. R. ChinaMengqiu LongKey Laboratory of Organic OptoElectronics and Molecular Engineering, Department of Chemistry, Tsinghua University, Beijing 100084, P. R. ChinaLing TangKey Laboratory of Organic OptoElectronics and Molecular Engineering, Department of Chemistry, Tsinghua University, Beijing 100084, P. R. ChinaDong WangKey Laboratory of Organic OptoElectronics and Molecular Engineering, Department of Chemistry, Tsinghua University, Beijing 100084, P. R. ChinaZhigang ShuaiKey Laboratory of Organic OptoElectronics and Molecular Engineering, Department of Chemistry, Tsinghua University, Beijing 100084, P. R. China

2012en

ABI

Аннотация

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 × 10(5) and ∼60 cm(2) 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 cm(2) V(-1) s(-1).

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Идентификаторы

DOI: 10.1039/c2nr30585b

Цитирования и источники

Цитирований: 3Использованных источников: 0

Показатели — AkademScholar