Electronic Structure and Carrier Mobility in Graphdiyne Sheet and Nanoribbons: Theoretical Predictions

Using density functional theory coupled with Boltzmann transport equation with relaxation time approximation, we investigate the electronic structure and predict the charge mobility for a new carbon allotrope, the graphdiyne for both the sheet and nanoribbons. It is shown that the graphdiyne sheet i...

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Bibliographic Details
Published inACS nano Vol. 5; no. 4; pp. 2593 - 2600
Main Authors Long, Mengqiu, Tang, Ling, Wang, Dong, Li, Yuliang, Shuai, Zhigang
Format Journal Article
LanguageEnglish
Published United States American Chemical Society 26.04.2011
Subjects
nanoribbons
mobility
Boltzmann transport
graphdiyne sheet
density functional theory
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Summary:Using density functional theory coupled with Boltzmann transport equation with relaxation time approximation, we investigate the electronic structure and predict the charge mobility for a new carbon allotrope, the graphdiyne for both the sheet and nanoribbons. It is shown that the graphdiyne sheet is a semiconductor with a band gap of 0.46 eV. The calculated in-plane intrinsic electron mobility can reach the order of 105 cm2/(V s) at room temperature, while the hole mobility is about an order of magnitude lower.
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ISSN:1936-0851
1936-086X
DOI:10.1021/nn102472s