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Electronic and transport properties of chemically functionalised zig-zag graphene nanoribbons: First principle study

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Abstract

In this work, we have performed the chemical functionalisation of metallic graphene nanoribbons (GNRs) with different functional groups. The analysis of graphene in terms of relative stability and electronic properties has been done. The HOMO–LUMO gaps are quantitatively analysed to reveal the influence of different functional groups including hydroxyl, carboxyl and hydrogen sulphide groups. Interestingly, the influence of edge functionalisation on the HOMO–LUMO gap of zig-zag graphene nanoribbons (ZGNRs) presents significant change using density functional theory (DFT). Understanding the electronic properties in terms of density of states and band structure of functionalised graphene is of great relevance today. It is found that the geometrical structures and electronic properties of the GNRs could be significantly changed with the oxygen containing group. With the carboxyl-functionalised GNRs, the interaction leads to a decrement in the HOMO–LUMO gap of graphene. This fact makes GNR a possible candidate for nanoelectronic devices.

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Acknowledgements

Present research work is funded by M.P. Council of Science and Technology, Bhopal, India. The authors are also thankful to Computational Nano Science and Technology Lab (CNTL) at ABV Indian Institute of Information Technology & Management (ABV-IITM), Gwalior for computational facility.

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Authors and Affiliations

  1. ITM Group of Institutions, NH-75, Opposite Sithouli Rly Station, Jhansi Road, Gwalior, 474 001, India

    Satyendra Singh Chauhan

  2. Jiwaji University, Sachin Tendulkar Road, Kailash Nagar, Mahalgaon, 474 001, India

    Premlata Narwariya & A K Srivasatava

  3. ABV-Indian Institute of Information Technology and Management, Gwalior, Morena Link Road, Gwalior, 474 015, India

    Pankaj Srivastava

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  1. Satyendra Singh Chauhan
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  2. Premlata Narwariya
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  3. A K Srivasatava
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  4. Pankaj Srivastava
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Correspondence to Satyendra Singh Chauhan.

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Chauhan, S.S., Narwariya, P., Srivasatava, A.K. et al. Electronic and transport properties of chemically functionalised zig-zag graphene nanoribbons: First principle study. Pramana - J Phys 95, 68 (2021). https://doi.org/10.1007/s12043-021-02109-w

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  • DOI: https://doi.org/10.1007/s12043-021-02109-w

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