Size dependence in the stabilities and electronic properties of α-graphyne and its boron nitride analogue
Please cite this item using this persistent URLhttp://hdl.handle.net/11693/21082
Journal of Physical Chemistry C
- Research Paper 
We predict the stabilities of α-graphynes and their boron nitride analogues (α-BNyne), which are considered as competitors of graphene and two-dimensional hexagonal BN. On the basis of the first-principles plane wave method, we investigated the stability and structural transformations of these materials at different sizes using phonon dispersion calculations and ab initio finite temperature, molecular dynamics simulations. Depending on the number of additional atoms in the edges between the corner atoms of the hexagons, n, both α-graphyne(n) and α-BNyne(n) are stable for even n but unstable for odd n. α-Graphyne(3) undergoes a structural transformation, where the symmetry of hexagons is broken. We present the structure-optimized cohesive energies and electronic, magnetic, and mechanical properties of stable structures. Our calculations reveal the existence of Dirac cones in the electronic structures of α-graphynes of all sizes, where the Fermi velocities decrease with increasing n. The electronic and magnetic properties of these structures are modified by hydrogenation. A single hydrogen vacancy renders a magnetic moment of one Bohr magneton. We finally present the properties of the bilayer α-graphyne and α-BNyne structures. We expect that these layered materials can function as frameworks in various chemical and electronic applications. © 2013 American Chemical Society.
Showing items related by title, author, creator and subject.
Mechanical, electronic, and optical properties of the A<inf>4</inf>B<inf>6</inf> layered ferroelectrics: Ab initio calculation Koc H.; Simsek, S.; Palaz, S.; Oltulu O.; Mamedov, A.M.; Ozbay, E. (Wiley-VCH Verlag, 2015)We have performed a first principles study of the structural, elastic and electronic properties of orthorhombic SnS and GeS compounds using the density functional theory within the local density approximation. The second-order ...
Hybrid functional calculated optical and electronic structures of thin anatase TiO2 nanowires with organic dye adsorbates Ünal H.; Gunceler, D.; Gülseren O.; Ellialtioʇlu, S.; Mete, E. (Elsevier, 2015)The electronic and optical properties of thin anatase TiO2 (1 0 1) and (0 0 1) nanowires have been investigated using the screened Coulomb hybrid density functional calculations. For the bare nanowires with sub-nanometer ...
Wang J.X.; Sun X.W.; Yang, Y.; Kyaw, K.K.A.; Huang X.Y.; Yin J.Z.; Wei J.; Demir, H. V. (2011)A modified hydrothermal method was developed to synthesize ZnO-CuO composite nanostructures. A free-standing film made of ZnO-CuO nanostructures was assembled on the surface of the hydrothermal solution with a smooth surface ...