First-principles prediction of charge mobility in carbon and organic nanomaterials
First-principles prediction of charge mobility in carbon and organic nanomaterials
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碳和有机纳米材料中电荷迁移率的第一性原理预测
DOI：
10.1039/c2nr30585b
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发表时间：
2012-01-01
期刊：
影响因子：
6.7
通讯作者：
Shuai, Zhigang
中科院分区：
文献类型：
--
作者：
Xi, Jinyang;Long, Mengqiu;Shuai, Zhigang
我们总结了我们最近在发展第一性原理方法预测碳和有机纳米材料中的本征电荷迁移率的进展，在玻尔兹曼输运理论和弛豫时间近似的框架内。电子-声子耦合由Barclay和Shockley的变形势理论描述，即离域电子被纵向声学声子散射，如由均匀晶格膨胀建模的。我们已经应用这种方法来计算石墨烯和graphdiyne的电荷载流子迁移率，片材和纳米带，以及紧密堆积的有机晶体。石墨烯片和萘的本征电荷载流子迁移率在室温下分别计算为3 × 10（5）和类似于60 cm（2）V-1 s（-1），与先前的研究合理一致。我们还提出了一些新的理论结果，最近发现的有机电子材料，二并苯稠合的噻吩并噻吩，其电荷载流子迁移率被预测为约100 cm（2）V-1 s（-1）。
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 x 10(5) and similar to 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).