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. © 2011 American Chemical Society.
CITATION STYLE
Long, M., Tang, L., Wang, D., Li, Y., & Shuai, Z. (2011). Electronic structure and carrier mobility in graphdiyne sheet and nanoribbons: Theoretical predictions. ACS Nano, 5(4), 2593–2600. https://doi.org/10.1021/nn102472s
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