Structural, vibrational, and electronic properties of γ-graphyne, γ-graphyne oxide, and boron nitride doped γ-graphyne: A DFT study

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.