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First-principles investigation of F-functionalized ZGNR/AGNR for nanoscale interconnect applications

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Abstract

Zigzag and armchair graphene nanoribbons (ZGNR and AGNR) have been investigated using the density functional theory (DFT) and nonequilibrium Green’s function (NEGF) framework. Based on binding energy calculations, both-edge-F-functionalized ZGNR emerges as the most thermostatically and energetically stable among various ZGNR and AGNR configurations. The band structures and density of states (DOS) reveal that all the examined configurations of ZGNR exhibit metallic behavior. The I–V characteristics of both-edge-F-functionalized ZGNR shows pure linear behavior among all the configurations of ZGNR and AGNR. For interconnect modeling, the small-signal dynamic performance parameters RBq, CBq, and Lkq are calculated using the standard two-probe model. Furthermore, both-edge-F-functionalized ZGNR shows lower values of CBq (98.07pF/cm), Lkq (45.38nH/\(\mu \)m) and quantum delay (42.17\(\mu \)s) due to the higher Fermi velocity. The impact of variation of the contact length and ribbon length on the both-edge-F-functionalized ZGNR interconnect model is also presented. F-functionalized ZGNR is a potential candidate for use in future low-power nanoscale high-speed interconnect applications.

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Acknowledgements

The authors thank PDPM-Indian Institute of Information Technology, Design and Manufacturing Jabalpur for providing the computational facilities and Indian Institute of Information Technology Vadodara for infrastructural facilities.

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Authors and Affiliations

  1. Indian Institute of Information Technology Vadodara (Gandhinagar Campus), Gandhinagar, 382028, India

    Mandar Jatkar, Kamal K. Jha & Sarat K. Patra

  2. On Lien from National Institute of Technology Rourkela, Rourkela, Odisha, 769008, India

    Sarat K. Patra

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  1. Mandar Jatkar
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  2. Kamal K. Jha
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Correspondence to Kamal K. Jha.

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Jatkar, M., Jha, K.K. & Patra, S.K. First-principles investigation of F-functionalized ZGNR/AGNR for nanoscale interconnect applications. J Comput Electron 20, 1461–1470 (2021). https://doi.org/10.1007/s10825-021-01714-7

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