Electronic properties and charge carrier mobilities of graphynes and graphdiynes from first principles

The sp(1)+sp(2) hybridized carbon allotropes, graphynes (GYs) and graphdiynes (GDYs), have attracted increased attention, and researches from both theoretical and experimental communities are emerging. Theoretical calculations show that the electronic properties of GYs and GDYs can be tuned by straining, cutting into nanoribbons with different widths and edge morphology, and applying external electric fields. Due to their unique electronic properties, GYs and GDYs exhibit charge carrier mobility as high as approximate to 10(4)-10(5)cm(2)V(-1)second(-1) at room temperature based on the first-principle calculations and the Boltzmann transport equation. Interestingly, the charge carrier mobility in 6,6,12-GY with double Dirac cone structure is found to be even larger than that in graphene at room temperature. Through an in-depth description of electron-phonon couplings by density functional perturbation theory, it is suggested that the intrinsic charge carrier transport in these carbon allotropes is dominated by the longitudinal acoustic phonon scatterings over a wide range of temperatures, although scatterings with optical phonon modes cannot be neglected at high temperatures. The unique electronic properties of GYs and GDYs make them highly promising for applications in next generation nanoelectronics. (C) 2014 John Wiley & Sons, Ltd.