Modulating the electronic properties of graphdiyne nanoribbons

By ab initio calculation, Au, Cu, Fe, Ni, and Pt adatoms were proposed for modulating the electronic property of graphdiyne naoribbons (GDNRs). GDNRs of 1–4nm in width were found to be stable at room temperature, and the thermal rates of Au, Cu, Fe, Ni, and Pt adatoms escaping from GDNR are slower t...

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Bibliographic Details
Published in:Carbon (New York) 2014-01, Vol.66, p.504-510
Main Authors: Lin, Zheng-Zhe, Wei, Qun, Zhu, Xuanmin
Format: Article
Language:English
Subjects:
Condensed matter: electronic structure, electrical, magnetic, and optical properties
Copper
Cross-disciplinary physics: materials science
rheology
Electron states
Electronic properties
Exact sciences and technology
Fullerenes and related materials
diamonds, graphite
Gold
Graphene
Iron
Materials science
Mathematical analysis
Methods of electronic structure calculations
Nickel
Physics
Platinum
Specific materials
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Summary:By ab initio calculation, Au, Cu, Fe, Ni, and Pt adatoms were proposed for modulating the electronic property of graphdiyne naoribbons (GDNRs). GDNRs of 1–4nm in width were found to be stable at room temperature, and the thermal rates of Au, Cu, Fe, Ni, and Pt adatoms escaping from GDNR are slower than 0.003atoms per hour even at 900K. According to the calculation, Au and Cu-decorated GDNRs are metallic with carrier concentrations close to that of graphene at room temperature, while Fe, Ni, and Pt-decorated GDNRs are n-type semiconductors with impurity states below Fermi energy. Heterojunction composed by doping Au, Cu, or Fe atom on one side of GDNR was proposed as metal–semiconductor rectifier with rectification ratio of 2.8, 1.5, or 2.5 at 1.0V, respectively.
ISSN:0008-6223
1873-3891
DOI:10.1016/j.carbon.2013.09.027