Citation: LIU Nanshu, ZHOU Si, ZHAO Jijun. Electrical Conductance of Graphene with Point Defects[J]. Acta Physico-Chimica Sinica, ;2019, 35(10): 1142-1149. doi: 10.3866/PKU.WHXB201810040 shu

Electrical Conductance of Graphene with Point Defects

Key Laboratory of Materials Modification by Laser, Ion and Electron Beams, Ministry of Education, Dalian University of Technology, Dalian 116024, Liaoning Province, P. R. China

Corresponding author: ZHOU Si, sizhou@dlut.edu.cn
Received Date: 18 October 2018
Revised Date: 4 December 2018
Accepted Date: 3 February 2019
Available Online: 21 October 2019
Fund Project: Fundamental Research Funds for the Central Universities of China DUT16LAB01Fundamental Research Funds for the Central Universities of China DUT17LAB19The project was supported by the National Natural Science Foundation of China 11504041The project was supported by the National Natural Science Foundation of China (11504041), the Fundamental Research Funds for the Central Universities of China (DUT16LAB01, DUT17LAB19), and the Supercomputing Center of Dalian University of Technology, China

Graphene is one of the most promising materials in nanotechnology and has attracted worldwide attention and research interest owing to its high electrical conductivity, good thermal stability, and excellent mechanical strength. Perfect graphene samples exhibit outstanding electrical and mechanical properties. However, point defects are commonly observed during fabrication which deteriorate the performance of graphene based-devices. The transport properties of graphene with point defects essentially depend on the imperfection of the hexagonal carbon atom network and the scattering of carriers by localized states. Furthermore, an in-depth understanding of the effect of specific point defects on the electronic and transport properties of graphene is crucial for specific applications. In this work, we employed density functional theory calculations and the non-equilibrium Green's function method to systematically elucidate the effects of various point defects on the electrical transport properties of graphene, including Stone-Waals and inverse Stone-Waals defects; and single and double vacancies. The electrical conductance highly depends on the type and concentration of point defects in graphene. Low concentrations of Stone-Waals, inverse Stone-Waals, and single-vacancy defects do not noticeably degrade electron transport. In comparison, DV585 induces a moderate reduction of 25%–34%, and DV55577 and DV5555-6-7777 induce significant suppression of 51%–62% in graphene. As the defect concentration increases, the electrical conductance reduces by a factor of 2–3 compared to the case of graphene monolayers with a low concentration of point defects. These distinct electrical transport behaviors are attributed to the variation of the graphene band structure; the point defects induce localized states near the Fermi level and result in energy splitting at the Dirac point due to the breaking of the intrinsic symmetry of the graphene honeycomb lattice. Double vacancies with larger defect concentrations exhibit more flat bands near the Fermi energy and more localized states in the defective region, resulting in the presence of resonant peaks close to the Fermi energy in the local density of states. This may cause resonant scattering of the carriers and a corresponding reduction of the conductance of graphene. Moreover, the partial charge densities for double vacancies and point defects with larger concentrations exhibit enhanced localization in the defective region that hinder the charge carriers. The electrical conductance shows an exponential decay as the defect concentration and energy splitting increase. These theoretical results provide important insights into the electrical transport properties of realistic graphene monolayers and will assist in the fabrication of high-performance graphene-based devices.
- Graphene,
- Point defect,
- Electron transport,
- Electrical conductance,
- Energy splitting
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