First Principle Calculations of Hybrid Graphene and Hexagonal Boron Nitride Structures for Supercapacitor Electrode Applications
Manoar Hossain and Joydeep Bhattacharjee
School of Physical Sciences, National Institute of Science Education and Research, Jatni, Khurda, Bhubaneswar, Odisha, 752050, India
Graphene and graphene-based materials have been theoretically proposed for various device applications including supercapacitor electrodes. Graphene is a zero band-gap material and lack of energy states near the Fermi level prevents it from real applications as electrodes for supercapacitor. For high quantum capacitance, to shift the energy spectrum, graphene-based electrodes need high applied voltage which restricts them as electrode applications. Using first-principles density functional theory calculations, we explore the hybrid structures of graphene and hexagonal boron nitride (Gr-hBN), like connected graphene bow-tie in hexagonal boron nitride (hBN) with different shapes and sizes, one sublattice carbon (C) doped bow-tie in hBN and systematic boron (B) or nitrogen (N) substitutions in one sublattice in graphene with specific bow-tie pattern as supercapacitor electrodes. All the hybrid units show high quantum capacitance with very low applied voltage, or even without applied voltage due to their high density of states (DOS) near the Fermi level. Our results show that the quantum capacitance of graphene and hBN hybrid structures are higher than the graphene and graphene-based materials. Based on quantum capacitance calculations, we propose new alternative two dimensional three coordinated graphene and hBN hybrid material units as electrodes for supercapacitor.
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