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Effects of Double-atom Vacancy on the Electronic Properties of Graphyne: A DFT Investigation

Abstract

Vacancy defect is one of important impurities that strongly affects the properties of materials. In present study, some different double-atom vacancies were introduced to α-graphyne, β-graphyne and γ-graphyne depending on their own structural characters. Then density functional theory (DFT) calculations were carried out to study the changes of structural and electronic properties induced by the double-atom vacancies. It is found that the double-atom vacancy can only lead to in-plane structural rearrangement for all the three graphyne systems. It is further revealed that the position of double atom vacancy is a crucial factor in manipulating the electronic properties of αGy and βGy, rather than γGy. Our work is expected to yield new graphyne materials with desired properties by altering the position of induced double-atom vacancy.

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Publication details

The article was received on 27 May 2018, accepted on 09 Aug 2018 and first published on 10 Aug 2018


Article type: Paper
DOI: 10.1039/C8CP03359E
Citation: Phys. Chem. Chem. Phys., 2018, Accepted Manuscript
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    Effects of Double-atom Vacancy on the Electronic Properties of Graphyne: A DFT Investigation

    S. Wu, Y. Yuan, H. Ai, J. Y. Lee and B. Kang, Phys. Chem. Chem. Phys., 2018, Accepted Manuscript , DOI: 10.1039/C8CP03359E

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