Hexagonal Boron Nitride Membranes Research Articles

Ab Initio Molecular Dynamics Investigation on the Permeation of Sodium and Chloride Ions Through Nanopores in Graphene and Hexagonal Boron Nitride Membranes.

Nanoporous membranes promise energy-efficient water desalination. Hexagonal boron nitride (h-BN), like graphene, exhibits outstanding physical and chemical properties, making it a promising candidate for water treatment. We employed Car-Parrinello molecular dynamics simulations to establish an accurate modeling of Na+ and Cl- permeation through hydrogen passivated nanopores in graphene and h-BN membranes. We demonstrate that ion separation works well for the h-BN system by imposing a barrier of 0.13 eV and 0.24 eV for Na+ and Cl- permeation, respectively. In contrast, for permeation of the graphene nanopore, the Cl- ion faces a minimum of energy of 0.68 eV in the nanopore plane and is prone toward blockade of the nanopore, while the Na+ ion experiences a slight minimum of 0.03 eV. Overall, the desalination performance of h-BN nanopores surpasses that of their graphene counterparts.

Spin-induced multipartite steady-state entanglement of motional modes in hexagonal boron nitride membranes

In this paper, we focus on a scheme in which three high-quality-factor mechanical modes of a hexagonal boron nitride (hBN) membrane monolayer are coupled to a common optically addressable spin defect present in the membrane via magnetic field interaction. We show that this coupling induces an effective phonon-phonon interaction in the dispersive regime and under appropriate magnetic field and microwave modulation. We derive the Langevin-Heisenberg equations of motion for vibrational modes to analyze optimal parameter regimes for reaching a physically stable system. We also investigate the effect of coupling strength on purity and entanglement. Our results demonstrate that bipartite and genuinely tripartite steady-state entanglement between different vibrational modes of hBN may be achieved in a broad spectrum of experimental parameters. This study has the potential to enable scalability to be implemented for the generation of two-dimensional continuous-variable cluster states for universal quantum computation.

Percolative proton transport in hexagonal boron nitride membranes with edge-functionalization.

Two-dimensional layered materials have been used as matrices to study the structure and dynamics of trapped water and ions. Here, we demonstrate unique features of proton transport in layered hexagonal boron nitride membranes with edge-functionalization subject to hydration. The hydration-independent interlayer spacing indicates the absence of water intercalation between the h-BN sheets. An 18-fold increase in water sorption is observed upon amine functionalization of h-BN sheet edges. A 7-orders of magnitude increase in proton conductivity is observed with less than 5% water loading attributable to edge-conduction channels. The extremely low percolation threshold and non-universal critical exponents (2.90 ≤ α ≤ 4.43), are clear signatures of transport along the functionalized edges. Anomalous thickness dependence of conductivity is observed and its plausible origin is discussed.

Correction: Proton conductivity of a hexagonal boron nitride membrane and its energy applications

Correction for ‘Proton conductivity of a hexagonal boron nitride membrane and its energy applications’ by Seong In Yoon et al., J. Mater. Chem. A, 2020, 8, 2898–2912, DOI: 10.1039/C9TA12293A.

Proton conductivity of a hexagonal boron nitride membrane and its energy applications

The excellent proton conductivity of h-BN and its applications.

Spin-Mechanical Scheme with Color Centers in Hexagonal Boron Nitride Membranes.

Recently observed quantum emitters in hexagonal boron nitride (hBN) membranes have a potential for achieving high accessibility and controllability thanks to the lower spatial dimension. Moreover, these objects naturally have a high sensitivity to vibrations of the hosting membrane due to its low mass density and high elasticity modulus. Here, we propose and analyze a spin-mechanical system based on color centers in a suspended hBN mechanical resonator. Through group theoretical analyses and abinitio calculation of the electronic and spin properties of such a system, we identify a spin doublet ground state and demonstrate that a spin-motion interaction can be engineered, which enables ground-state cooling of the mechanical resonator. We also present a toolbox for initialization, rotation, and readout of the defect spin qubit. As a result, the proposed setup presents the possibility for studying a wide range of physics. To illustrate its assets, we show that a fast and noise-resilient preparation of a multicomponent cat state and a squeezed state of the mechanical resonator is possible; the latter is achieved by realizing the extremely detuned, ultrastrong coupling regime of the Rabi model, where a phonon superradiant phase transition is expected to occur.

Hydrogen purification performance of a nanoporous hexagonal boron nitride membrane: molecular dynamics and first-principle simulations.

Membranes have attracted much attention for the efficient separation of gas mixtures, due to their specific structural and unique properties. In this work, density functional theory (DFT) and molecular dynamic (MD) simulations have been employed to evaluate the performance of nanoporous hexagonal boron nitride (h-BN) monolayers for hydrogen purification. Various porous membranes were designed, and full structural relaxation was carried out by using DFT calculations and then MD simulations to investigate the H2 purification performance of the nanoporous h-BN membranes. It was found that the selectivity for H2 gas over N2 gas was highly sensitive to the type and width of the pores. The h-BN membrane containing pores with short and long sides both of about 3 Å (pore 1B-3N) demonstrated optimal selectivity for H2 molecules, while the permeability of the pore 5B-5N + 4H membrane (short side of about 4.4 Å) was much higher than that of other counterparts. Furthermore, DFT calculations were performed to validate the MD simulation observations as well as to explain the selectivity performance of the most desirable pore membrane. We demonstrated that the 1B-3N pore is a far superior membrane to other counterparts and exhibits an excellent potential for applications in hydrogen purification, clean energy combustion, and the design of novel membranes for gas separation.

Controlling Bandgap of Rippled Hexagonal Boron Nitride Membranes via Plasma Treatment

Few-layer rippled hexagonal boron nitride (h-BN) membranes were processed with hydrogen plasma, which exhibit distinct and pronounced changes in its electronic properties after the plasma treatment. The bandgaps of the h-BN membrane reduced from ~5.6 eV at 0 s to ~4.25 eV at 250 s, which is a signature of transition from the insulating to the semiconductive regime. It typically required 250 s of plasma treatment to reach the saturation. It illustrates that two-dimensional material with engineered electronic properties can be created by attaching other atoms or molecules.

Controlled Radiation Damage and Edge Structures in Boron Nitride Membranes

We show that hexagonal boron nitride membranes synthesized by chemical exfoliation are more resistant to electron beam irradiation at 80 kV than is graphene, consistent with quantum chemical calculations describing the radiation damage processes. Monolayer hexagonal boron nitride does not form vacancy defects or amorphize during extended electron beam irradiation. Zigzag edge structures are predominant in thin membranes for both a freestanding boron nitride monolayer and for a supported multilayer step edge. We have also determined that the elemental termination species in the zigzag edges is predominantly N.