Molecular dynamics of halogenated graphene - hexagonal boron nitride nanoribbons

5th International Conference on Mathematical Modeling in Physical Sciences

物理学;数学

Nemnes, G.A.^1,2 ; Visan, Camelia^1 ; Anghel, D.V.^1 ; Manolescu, A.^3

Horia Hulubei National Institute for Physics and Nuclear Engineering, Magurele-Ilfov

077126, Romania^1

University of Bucharest, Faculty of Physics, MDEO Research Center, Magurele-Ilfov

077125, Romania^2

School of Science and Engineering, Reykjavik University, Menntavegur 1, Reykjavik

IS-101, Iceland^3

关键词: Ab initio density functional theories (DFT);    Band gap energy;    Halogen atoms;    Hexagonal boron nitride;    Hexagonal Boron Nitride nanoribbons;    Inter-atomic distances;    Nanoscale electronic devices;    Zig-zag;   

Others  :  https://iopscience.iop.org/article/10.1088/1742-6596/738/1/012027/pdf
DOI  :  10.1088/1742-6596/738/1/012027

来源: IOP

【 摘 要 】

The hybrid graphene - hexagonal boron nitride (G-hBN) systems offer new routes in the design of nanoscale electronic devices. Using ab initio density functional theory calculations we investigate the dynamics of zig-zag nanoribbons a few interatomic distances wide. Several structures are analyzed, namely pristine graphene, hBN and G-hBN systems. By passivating the nanoribbon edges with hydrogen and different halogen atoms, one may tune the electronic and mechanical properties, like the band gap energies and the natural frequencies of vibration.