Nanoscale Dielectric Capacitors Composed of Graphene and Boron Nitride Layers: A First Principles Study of High-Capacitance at Nanoscale

Abstract

We investigate a nanoscale dielectric capacitor model consisting of two-dimensional, hexagonal h-BN layers placed between two commensurate and metallic graphene layers using self-consistent field density functional theory. The separation of equal amounts of electric charge of different sign in different graphene layers is achieved by applying electric field perpendicular to the layers. The stored charge, energy, and the electric potential difference generated between the metallic layers are calculated from the first-principles for the relaxed structures. Predicted high-capacitance values exhibit the characteristics of supercapacitors. The capacitive behavior of the present nanoscale model is compared with that of the classical Helmholtz model, which reveals crucial quantum size effects at small separations, which in turn recede as the separation between metallic planes increases.

Published version in The Journal of Physical Chemistry: http://pubs.acs.org/doi/abs/10.1021/jp403706e

References in corpus (8)

• Electric Field Effect in Atomically Thin Carbon Films
• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
• The electronic properties of graphene
• Mechanical and Electronic Properties of MoS${}_2$ Nanoribbons and Their Defects
• Transition Metal-Ethylene Complexes as High-Capacity Hydrogen Storage Media
• Interaction phenomena in graphene seen through quantum capacitance
• Size dependence in the stabilities and electronic properties of α-graphyne and its BN analogue
• Self-assembly mechanisms of short atomic chains on single layer graphene and boron nitride

Cited by in corpus (5)

• Band Alignment of 2D Semiconductors for Designing Heterostructures with Momentum Space Matching
• Understanding the pseudocapacitance of RuO2 from joint density functional theory
• Stacking in incommensurate graphene/hexagonal-boron-nitride heterostructures based on ab initio study of interlayer interaction
• High-performance planar nanoscale dielectric capacitors
• Large energy storage efficiency of the dielectric layer of graphene nanocapacitors