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Computational Analysis of the Effect of Boron and Nitrogen Dopants on the Mechanical Properties of Graphene with Single Vacancy Defects

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Recent Advances in Manufacturing Processes

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Abstract

In the present study, the effects of B and N dopant atoms on the mechanical properties of a monolayer graphene were studied, with varying doping concentrations and single-vacancy defect concentrations, using Molecular dynamics (MD). The defect concentrations from 0 to 2%, with the doping concentrations from 0 to 5% were considered in the study. Results indicated that Fracture strength and Young’s modulus of graphene decreases drastically with the increase in defect concentration, whereas the fracture strain falls and rises unevenly with defect concentration. From the uneven trend results, overall higher fracture strength and Young’s modulus results were observed in N-doped graphene models, whereas the B-doped graphene showed overall higher fracture strain results. For the considered defect and dopant distribution across the Gr sheet, the maximum values of Fracture strength, Fracture strain and Young’s modulus were observed at (1% defect with 2% dopant), (0.5% defect with 1% dopant) and (1.5% defect with 5% dopant) concentrations respectively for B-doped Gr, while at (0.5% defect with 3% dopant), (1% defect with 1 and 2% dopant) and (0.5% defect with 5% dopant) concentrations respectively for N-doped Gr.

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Acknowledgements

The authors would like to acknowledge Assistant Professors at NIT Silchar, Dr. Sudipta Halder, Dr. S. K. Tripathy, Dr. Sudip Dey, and Ph.D. scholar at NIT Silchar, Mr. Kritesh Gupta for their support, encouragement and guidance in understanding the concepts of Molecular Dynamics. The earlier work done by them, inspired us to pursue the presented work. We also thank TEQIP III and Indovation Lab at NIT Silchar, for extending their support in present work.

Author information

Authors and Affiliations

  1. National Institute of Technology Silchar, Silchar, Assam, India

    Dhrumil M. Purohit & Ashish B. Deoghare

Authors
  1. Dhrumil M. Purohit
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  2. Ashish B. Deoghare
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Editor information

Editors and Affiliations

  1. Department of Metallurgical and Materials Engineering, National Institute of Technology Jamshedpur, Jamshedpur, Jharkhand, India

    Renu Kumari

  2. Department of Metallurgical and Materials Engineering, Indian Institute of Technology Kharagpur, Kharagpur, West Bengal, India

    J. Dutta Majumdar

  3. Department of Metallurgical and Materials Engineering, National Institute of Technology Rourkela, Rourkela, Odisha, India

    Ajit Behera

Appendices

Appendix 1

See Table 2.

Table 2 Mechanical properties of B-doped and N-doped Gr sheets at respective defect and doping concentrations obtained from molecular dynamics simulation results
Full size table

Appendix 2: Defect and Dopant Distributions Across the Graphene sheet

Attached are the exact samples of Graphene with SV defects and dopant atoms, modelled using Avogadro software, considered to study the effect of B and N dopant atoms at different doping concentrations (1–5%) at each defect concentration from 0 to 2%.

  1. 1.

    Dopant distribution at 0% defect concentration in Graphene

    See Fig. 8.

  2. 2.

    Dopant distribution at 0.5% defect concentration in Graphene

    See Fig. 9.

  3. 3.

    Dopant distribution at 1% defect concentration in Graphene

    See Fig. 10.

  4. 4.

    Dopant distribution at 1.5% defect concentration in Graphene

    See Fig. 11.

  5. 5.

    Dopant distribution at 2% defect concentration in Graphene

    See Fig. 12.

Fig. 8
figure 8

Molecular models of 75 Å x 75 Å Gr sheet with 0% SV defects and doping concentration of a 1%, b 2%, c 3%, d 4%, e 5%. The yellow spheres represent the dopant atoms and the grey spheres represent the carbon atoms

Full size image
Fig. 9
figure 9

Molecular models of 75 Å x 75 Å Gr sheet with 0.5% SV defects and doping concentration of a 1%, b 2%, c 3%, d 4%, e 5%. The yellow spheres represent the dopant atoms and the grey spheres represent the carbon atoms

Full size image
Fig. 10
figure 10

Molecular models of 75 Å x 75 Å Gr sheet with 1% SV defects and doping concentration of a 1%, b 2%, c 3%, d 4%, e 5%. The yellow spheres represent the dopant atoms and the grey spheres represent the carbon atoms

Full size image
Fig. 11
figure 11

Molecular models of 75 Å x 75 Å Gr sheet with 1.5% SV defects and doping concentration of a 1%, b 2%, c 3%, d 4%, e 5%. The yellow spheres represent the dopant atoms and the grey spheres represent the carbon atoms

Full size image
Fig. 12
figure 12

Molecular models of 75 Å x 75 Å Gr sheet with 2% SV defects and doping concentration of a 1%, b 2%, c 3%, d 4%, e 5%. The yellow spheres represent the dopant atoms and the grey spheres represent the carbon atoms

Full size image

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Purohit, D.M., Deoghare, A.B. (2022). Computational Analysis of the Effect of Boron and Nitrogen Dopants on the Mechanical Properties of Graphene with Single Vacancy Defects. In: Kumari, R., Majumdar, J.D., Behera, A. (eds) Recent Advances in Manufacturing Processes. Lecture Notes in Mechanical Engineering. Springer, Singapore. https://doi.org/10.1007/978-981-16-3686-8_16

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