Structural and electronic properties of C-decorated γ-BNyne
Paper ID : 1315-ICNS
Hadis Pirdadeh Beyranvand1, Zahra Tavangar *2
1Physical Chemistry, Chemistry, Kashan, Kashan, Iran
2Department of Physical Chemistry, Faculty of Chemistry, University of Kashan, Iran
γ-Graphyne-like boron nitride (γ-BNyne) is a 2D semiconductor with a wide band gap, which its structural stability has been proved by computational studies. In this work, the structural and electronic properties of γ-BNyne have been evaluated based on the density functional theory (DFT) method. The best adsorption energy of -5.53 eV, is related to the configuration in which the C atom is located on the corner of the triangular ring and at the molecule plane. The decorated C atom forms strong bonds with the near N and B atoms and causes some changes in the γ-BNyne structure, but does not eliminate its planar shape. Bader charge analysis and the evaluated charge density difference show the charge transfer from the surface γ-BNyne to the C atom. The analysis of the electron localization function showed the region of the high localization between the carbon atom and B and N atoms and confirms that these bonds are covalent.The band structure indicated a decrease in the band gap due to the decoration of the surface with the C atom, and the projected density of states (PDOS) calculations also show the strong interaction of the C atom with surface atoms.
DFT calculation; γ-BNyne; C-decorated; CDD; Bader charge
Status : Abstract Accepted (Poster Presentation)