Electronic structure and carrier mobility in graphdiyne sheet and nanoribbons: theoretical predictions

ACS Nano. 2011 Apr 26;5(4):2593-600. doi: 10.1021/nn102472s. Epub 2011 Mar 28.


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 10(5) cm(2)/(V s) at room temperature, while the hole mobility is about an order of magnitude lower.