Structural, vibrational, and electronic properties of γ-graphyne, γ-graphyne oxide, and boron nitride doped γ-graphyne: A DFT study
نویسندگان
چکیده
The interesting characteristics of graphyne structure inspired this research to study the effect oxygen incorporation and boron nitride doping on γ-graphyne. structural stability, vibrational, electronic properties γ-graphyne, γ-graphyne oxide, doped have been studied via density functional theory. negative formation energy verified stability all structures. Both oxide showed a significantly deformed geometry compared pure gap was obtained be 2.604 eV, which tuned 3.059 eV 3.51 through addition doping, respectively. Boron revealed better whereas high reactivity observed for
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ژورنال
عنوان ژورنال: AIP Advances
سال: 2022
ISSN: ['2158-3226']
DOI: https://doi.org/10.1063/5.0129855