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Enhanced metallicity in defected Zigzag graphene nanoribbons: Role of oxygen doping

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Abstract

The effect of oxygen (O) doping in Zigzag graphene nanoribbons (GNR) has been investigated in terms of their stability and electronic properties, using a density-functional theory-based ab-initio approach. The Zigzag GNR has been subjected to mono vacancy, and decorated with three possible sites of oxygen impurities around the monovacancy (MV). The stability of the systems has been analyzed in terms of cohesive energy and the electronic properties in terms of band structure and density of states profiles. The cohesive energy calculations suggest that the formation of the pyridine-type defects with oxygen doping has nearly the same stability as in case of monovacancy introduced system. From the electronic band structure and density of state profile, it has been observed that the metallicity of the ZGNR enhances with O doping, which can further be validated through the increase in density of states at the Fermi level, as well as the electron density and electron difference density profiles. This enhanced metallicity in ZGNR defends its possible application as metallic electrodes and interconnects in the electronic industry.

Graphic abstract

Geometry, bandstructure, density of states and electron difference density of oxygen decorated MVZGNR.

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The datasets generated during and/or analysed during the current study are available from the corresponding author on reasonable request.

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Authors and Affiliations

  1. Advanced Material Research Group, CNT Lab, ABV-Indian Institute of Information Technology and Management, Gwalior, 474015, India

    Sonal Agrawal, Gaurav Kaushal & Anurag Srivastava

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  1. Sonal Agrawal
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  2. Gaurav Kaushal
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  3. Anurag Srivastava
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Correspondence to Sonal Agrawal.

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The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper.

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Agrawal, S., Kaushal, G. & Srivastava, A. Enhanced metallicity in defected Zigzag graphene nanoribbons: Role of oxygen doping. MRS Advances 6, 723–728 (2021). https://doi.org/10.1557/s43580-021-00121-1

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  • DOI: https://doi.org/10.1557/s43580-021-00121-1

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