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

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 b...

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Bibliographic Details
Published in:AIP advances 2022-12, Vol.12 (12), p.125110-125110-6
Main Authors: Ahmed, Mohammad Tanvir, Islam, Shariful, Ahmed, Farid
Format: Article
Language:English
Subjects:
Boron nitride
Density functional theory
Doping
Electronic properties
Energy gap
Free energy
Heat of formation
Oxygen
Structural stability
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Summary: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.
ISSN:2158-3226
2158-3226
DOI:10.1063/5.0129855