Tunable electronic properties of partially edge-hydrogenated armchair boron-nitrogen-carbon nanoribbons
arXiv:1803.03055 · doi:10.1039/C7CP08234G
Abstract
We employ first-principles calculations based density-functional-theory (DFT) approach to study electronic properties of partially and fully edge-hydrogenated armchair boron-nitrogen-carbon (BNC) nanoribbons (ABNCNRs), with widths between 0.85 nm to 2.3 nm. Due to the partial passivation of edges, electrons which do not participate in the bonding, form new energy states located near the Fermi-level. Because of these additional bands, some ABNCNRs exhibit metallic behavior, which is quite uncommon in armchair nanoribbons. Our calculations reveal that the metallic behavior is observed for the following passivation patterns: (i) when B atom from one edge, and N atom from another edge, are unpassivated. (ii) when N atoms from both the edges are unpassivated. (iii) when C atom from one edge, and N atom from another edge, are unpassivated. Furthermore, spin-polarization is also observed for certain passivation schemes, which is also quite uncommon for armchair nanoribbons. Thus, our results suggest that ABNCNRs exhibit a wide range of electronic and {magnetic }properties in that the fully edge-hydrogenated ABNCNRs are direct band gap semiconductors, while partially edge-hydrogenated ones are either semiconducting, or metallic, while simultaneously exhibiting spin polarization, based on the nature of passivation. We also find that the ribbons with larger widths are more stable, as compared to the narrower ones.
arXiv comment23 pages, 18 figures (main paper); 4 pages, 5 figures (supporting information), accepted for publication in Physical Chemistry Chemical Physics
References in corpus (28)
- Electric Field Effect in Atomically Thin Carbon Films
- The electronic properties of graphene
- Boron nitride substrates for high-quality graphene electronics
- Phosphorene: A New 2D Material with High Carrier Mobility
- Energy Gaps in Graphene Nanoribbons
- Half-Metallic Graphene Nanoribbons
- Control of graphene's properties by reversible hydrogenation
- Graphane: a two-dimensional hydrocarbon
- Ab initio pseudopotentials for electronic structure calculations of poly-atomic systems using density-functional theory
- Enhanced Half-Metallicity in Edge-Oxidized Zigzag Graphene Nanoribbons
- Intrinsic Half-Metallicity in Modified Graphene Nanoribbons
- Magnetic Boron Nitride Nanoribbons with Tunable Electronic Properties
- Optical properties of graphene nanoribbons: the role of many-body effects
- Energy-gap modulation of boron nitride nanoribbons by transverse electric fields: First-principles calculations
- Tunable band gaps in bilayer graphene-BN heterostructures
- Prediction of Half Metallicity along the Edge of Boron Nitride Zigzag Nanoribbons
- BN/Graphene/BN Transistors for RF Applications
- Edge effects on the electronic properties of phosphorene nanoribbons
- Origin of half-semimetallicity induced at interfaces of C-BN heterostructures
- Half Metallicity in Hybrid BCN Nanoribbons
- Optoelectronic Properties and Excitons in Hybridized Boron Nitride and Graphene Hexagonal Monolayers
- Tunable Band Gaps of Mono-layer Hexagonal BNC Heterostructures
- First principles many-body calculations of electronic structure and optical properties of SiC nanoribbons
- Quantum confinement effects on the ordering of the lowest-lying excited states in conjugated chains
- Giant Quasiparticle Bandgap Modulation in Graphene Nanoribbons Supported on Weakly Interacting Surfaces
- From Half-metal to Semiconductor: Electron-correlation Effects in Zigzag SiC Nanoribbons From First Principles
- Half-metallicity in Armchair Boron Nitride Nanoribbons: A First-Principles Study
- Appearance of Flat Bands and Edge States in Boron-Carbon-Nitride Nanoribbons