Structural, vibrational, and electronic properties of γ-graphyne, γ-graphyne oxide, and boron nitride doped γ-graphyne: A DFT study
Mohammad Tanvir Ahmed, Shariful Islam, Farid Ahmed
Abstract
The interesting characteristics of graphyne structure inspired this research to study the effect of oxygen incorporation and boron nitride doping on γ-graphyne. The structural stability, vibrational, and electronic properties of γ-graphyne, γ-graphyne oxide, and boron nitride doped γ-graphyne have been studied via density functional theory. The negative formation energy verified the structural stability of all the structures. Both γ-graphyne oxide and boron nitride doped γ-graphyne showed a significantly deformed geometry compared to pure γ-graphyne. The energy gap of pure γ-graphyne was obtained to be 2.604 eV, which tuned to 3.059 eV and 3.51 eV through oxygen addition and boron nitride doping, respectively. Boron nitride doped γ-graphyne revealed better structural stability, whereas high reactivity was observed for pure γ-graphyne.