Study of carrier mobility of tubular and planar graphdiyne

Graphdiyne nanotubes were constructed 10 years after their theoretical prediction and many properties of them have remained unknown until now. In this investigation, transport properties of new family of carbon nanotubes, graphdiyne nanotubes, were studied systematically by using spin-polarized density functional theory coupled with Boltzmann transport equation with relaxation time approximation. We have predicted the charge mobility for tubular forms of graphdiyne (GDNT). The calculated intrinsic electron mobility for GDNT at room temperature can reach the order of 10(4) cm(2) V-1 s(-1). On the other hand, the hole mobility magnitude is about an order of 10(2) cm(2) V-1 s(-1). The DFT results also show that GDNT is direct band-gap semiconductor. The calculated cohesive and strain energies for GDNT indicate that this new nanomaterial is more stable than the conventional carbon nanotubes. Adsorption of a transition metal atom (Fe) on the external surface of GDNT has been studied by DFT method as well as density functional theory plus effective on-site Coulomb repulsion parameters U, Hubbard correction. Transition metal (TM)-adsorbed GDNT is magnetic and shows semimetal property. Charge transfer between TM adatom and GDNT as well as the electron redistribution of the TM intra-atomic s, p and d orbitals indicates that the TM-adsorbed single-walled gamma-graphdiyne have a high potential for applications in spintronics and in future optoelectronics. The single-layer nanostructure of graphdiyne (pGD) is studied too. The resulted electronic properties of pGD and TM-absorbed-pGD confirm previous results for these nanostructures. Also, transport properties of stable TM-pGD nanostructure as well as TM-GDNT are notable. Energy gap values for both nanostructures are found to be strongly sensitive to the local Coulomb interactions U of the TM d orbitals.