Effects of double-atom vacancies on the electronic properties of graphyne: a DFT investigation

Literature Information

Publication Date 2018-08-10
DOI 10.1039/C8CP03359E
Impact Factor 3.676
Authors

Si Wu, Yuan Yuan, Hongqi Ai, Baotao Kang


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Abstract

Vacancy defects are one of the key impurities that strongly affect the properties of materials. In the present study, some different double-atom vacancies were introduced into α-graphyne (Gy), βGy, and γGy, depending on their own structural characteristics. Subsequently, density functional theory (DFT) calculations were carried out to evaluate the changes in the structural and electronic properties induced by the double-atom vacancies. The results indicated that the double-atom vacancies only lead to an in-plane structural rearrangement of all three of the Gy systems. It was further revealed that the position of the double-atom vacancies is a crucial factor in the manipulation of the electronic properties of αGy and βGy as compared with γGy. Our work is expected to yield new Gy materials with the desired properties obtained by altering the position of induced double-atom vacancies.

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
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Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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