This paper presents a systematic study of two and one dimensional honeycomb structure of boron nitride (BN) using first-principles plane wave method. Two-dimensional (2D) graphene like BN is a wide band gap semiconductor with ionic bonding. Phonon dispersion curves demonstrate the stability of 2D BN flakes. Quasi 1D armchair BN nanoribbon are nonmagnetic semiconductors with edge states. Upon passivation of B and N with hydrogen atoms these edge states disappear and band gap increases. Bare zigzag BN nanoribbons are metallic, but become a ferromagnetic semiconductor when their both edges are passivated with hydrogen. However, their magnetic ground state, electronic band structure and band gap are found to be strongly dependent on whether B- or N-edge of the ribbon is saturated with hydrogen. Vacancy defects in armchair and zigzag nanoribbons affects also magnetic state and electronic structure. In order to reveal dimensionality effects these properties are contrasted with those of various 3D BN crystals and 1D BN atomic chain.
Single-layer and bilayer carbon and hexagonal boron nitride nanoscrolls as well as nanoscrolls made of bilayer graphene/hexagonal boron nitride heterostructure are considered. Structures of stable states of the corresponding nanoscrolls prepared by rolling single-layer and bilayer rectangular nanoribbons are obtained based on the analytical model and numerical calculations. The lengths of nanoribbons for which stable and energetically favorable nanoscrolls are possible are determined. Barriers to rolling of single-layer and bilayer nanoribbons into nanoscrolls and barriers to nanoscroll unroll…
Hexagonal boron nitride is widely used as a substrate for two-dimensional materials in both electronic and photonic devices. Here, we demonstrate that two-dimensional hexagonal boron nitride is also an ideal substrate for one-dimensional single-walled carbon nanotubes. Nanotubes directly attached to hexagonal boron nitride show bright photoluminescence with narrow linewidth at room temperature, comparable to air-suspended nanotubes. Using photoluminescence excitation spectroscopy, we unambiguously assign the chiralities of nanotubes on boron nitride by tracking individual tubes before and afte…
We have studied boron nitride monolayer and bilayer band structures. For bilayers, the ground state energies of the different five stackings are computed using DFT in order to determine the most stable configuration. Also, the interlayer distance for the five different types of stacking in which boron-nitride bilayers can be found is determined. Using a minimal tight binding model for the band structures of boron nitride bilayers, the hopping parameters and the onsite energies have been extracted by fitting a tight binding empirical model to the DFT results.
Hexagonal boron nitride sheets have been noted especially for their enhanced properties as substrates for sp2 carbon-based nanodevices. To evaluate whether such enhanced properties would remain under various realistic conditions, we investigate the structural and electronic properties of semiconducting carbon nanotubes on perfect and defective hexagonal boron nitride sheets under an external electric field as well as with a metal impurity, using density functional theory. We verify that the use of a perfect hexagonal boron nitride sheet as a substrate indeed improves the device performances of…
We present electronic transport measurements of single- and bilayer graphene on commercially available hexagonal boron nitride. We extract mobilities as high as 125 000 cm^2/V/s at room temperature and 275 000 cm^2/V/s at 4.2 K. The excellent quality is supported by the early development of the nu = 1 quantum Hall plateau at a magnetic field of 5 T and temperature of 4.2 K. We also present a new and accurate transfer technique of graphene to hexagonal boron nitride crystals. This technique is simple, fast and yields atomically flat graphene on boron nitride which is almost completely free of b…
In fractionally filled Landau levels there is only a small energy difference between broken translational symmetry electron-crystal states and exotic correlated quantum fluid states. We show that the spatially periodic substrate interaction associated with the long period moiré patterns present in graphene on nearly aligned hexagonal boron nitride (hBN) tilts this close competition in favor of the former, explaining surprising recent experimental findings.
Van der Waals heterostructures of graphene and hexagonal boron nitride feature a moiré superlattice for graphene's Dirac electrons. Here, we review the effects generated by this superlattice, including a specific miniband structure featuring gaps and secondary Dirac points, and a fractal spectrum of magnetic minibands known as Hofstadter's butterfly.
The interlayer interaction in graphene/boron-nitride heterostructures is studied using density functional theory calculations with the correction for van der Waals interactions. It is shown that the use of the experimental interlayer distance allows to describe the potential energy surface at the level of more accurate but expensive computational methods. On the other hand, it is also demonstrated that the dependence of the interlayer interaction energy on the relative in-plane position of the layers can be fitted with high accuracy by a simple expression determined by the system symmetry. The…
Hexagonal boron nitride is an ideal dielectric to form two-dimensional heterostructures due to the fact that it can be exfoliated to be just few atoms thick and its a very low density of defects. By placing graphene nanoribbons on high quality hexagonal boron nitride it is possible to create ideal quasi one dimensional (1D) systems with very high mobility. The availability of high quality one-dimensional electronic systems is of great interest also given that when in proximity to a superconductor they can be effectively engineered to realize Majorana bound states. In this work we study how a b…
For a system of two spatially separated monoatomic graphene layers encapsulated in hexagonal boron nitride, we consider the drag effect between charge carriers in the Fermi liquid regime. Commonly, the phenomenon is described in terms of an interlayer Coulomb interaction. We show that if an additional electron - electron interaction via exchange of virtual substrate phonons is included in the model, the predicted drag resistivity is modified considerably at temperatures above 150 K. The anisotropic crystal structure of boron nitride, with strong intralayer and comparatively weak interlayer bon…
We present comprehensive optical studies of recently discovered single photon sources in boron nitride, which appear in form of narrow lines emitting centres. Here, we aim to compactly characterise their basic optical properties, including the demonstration of several novel findings, in order to inspire discussion about their origin and utility. Initial inspection reveals the presence of narrow emission lines in boron nitride powder and exfoliated flakes of hexagonal boron nitride deposited on Si/SiO2 substrates. Generally rather stable, the boron nitride emitters constitute a good quality vis…
We calculate the optical properties of atomic-sized core-shell graphene - boron nitride nanoflakes with triangular shaped crossection using the density functional theory. The optical properties can be tuned by using different sizes and proportions of the core-shell materials. Anisotropic effects manifested in the absorption of unpolarized light with different orientations of the optical vector are pointed out.
Graphene field-effect transistors are fabricated utilizing single-crystal hexagonal boron nitride (h-BN), an insulating isomorph of graphene, as the gate dielectric. The devices exhibit mobility values exceeding 10,000 cm2/V-sec and current saturation down to 500 nm channel lengths with intrinsic transconductance values above 400 mS/mm. The work demonstrates the favorable properties of using h-BN as a gate dielectric for graphene FETs.
We report on the fabrication and measurement of a graphene tunnel junction using hexagonal-boron nitride as a tunnel barrier between graphene and a metal gate. The tunneling behavior into graphene is altered by the interactions with phonons and the presence of disorder. We extract prop- erties of graphene and observe multiple phonon-enhanced tunneling thresholds. Finally, differences in the measured properties of two devices are used to shed light on mutually-contrasting previous results of scanning tunneling microscopy in graphene.
We report on the fabrication and electrical characterization of both single layer graphene micron-sized devices and nanoribbons on a hexagonal boron nitride substrate. We show that the micron-sized devices have significantly higher mobility and lower disorder density compared to devices fabricated on silicon dioxide substrate in agreement with previous findings. The transport characteristics of the reactive-ion-etched graphene nanoribbons on hexagonal boron nitride, however, appear to be very similar to those of ribbons on a silicon dioxide substrate. We perform a detailed study in order to hi…
We study a superlattice of silicene and hexagonal boron nitride by first principles calculations and demonstrate that the interaction between the layers of the superlattice is very small. As a consequence, quasi free-standing silicene is realized in this superlattice. In particular, the Dirac cone of silicene is preserved, which has not been possible in any other system so far. Due to the wide band gap of hexagonal boron nitride, the superlattice realizes the characteristic physical phenomena of free-standing silicene. In particular, we address by model calculations the combined effect of the …
We report the fabrication details and low-temperature characteristics of the first carbon nanotube (CNT) quantum dots on flakes of hexagonal boron nitride (hBN) as substrate. We demonstrate that CNTs can be grown on hBN by standard chemical vapor deposition and that standard scanning electron microscopy imaging and lithography can be employed to fabricate nanoelectronic structures when using optimized parameters. This proof of concept paves the way to more complex devices on hBN, with more predictable and reproducible characteristics and electronic stability.
We demonstrate electrical spin injection from a ferromagnet to a bilayer graphene (BLG) through a monolayer (ML) of single-crystal hexagonal boron nitride (h-BN). A Ni81Fe19/ML h-BN/BLG/h-BN structure is fabricated using a micromechanical cleavage and dry transfer technique. The transport properties across the ML h-BN layer exhibit tunnel barrier characteristics. Spin injection into BLG has been detected through non local magnetoresistance measurements.
Previously, graphene nanoribbons set in lateral heterostructures with hexagonal boron nitride were predicted to support topologically protected states at low energy. We investigate how robust the transport properties of these states are against lattice disorder. We find that forms of disorder that do not couple the two valleys of the zigzag graphene nanoribbon do not impact the transport properties at low bias, indicating that these lateral heterostructures are very promising candidates for chip-scale conducting interconnects. Forms of disorder that do couple the two valleys, such as vacancies…
Low temperature photoluminescence spectra of a color center in hexagonal boron nitride are analyzed. The acoustic phonon sideband can be described by a deformation coupling proportional to strain to a phonon bath that is effectively two dimensional. The optical phonon band is described by Frohlich coupling to the LO-branches, and a deformation coupling proportional to lattice displacement for the TO-branch. The resonances expressed in the optical band vary from defect to defect, in some emitters, coupling to out-of-plane polarized phonons is reported.
We present measurements of weak localization on hexagonal boron nitride encapsulated bilayer MoS$_2$. From the analysis we obtain information regarding the phase-coherence and the spin diffusion of the electrons. We find that the encapsulation with boron nitride provides higher mobilities in the samples, and the phase-coherence shows improvement, while the spin relaxation does not exhibit any significant enhancement compared to non-encapsulated MoS$_2$. The spin relaxation time is in the order of a few picoseconds, indicating a fast intravalley spin-flip rate. Lastly, the spin-flip rate is fou…
With the ever-growing interest in quantum computing, understanding the behaviour of excitons in monolayer quantum dots has become a topic of great relevance. In this paper, we consider a Wannier exciton confined in a triangular quantum dot of hexagonal Boron Nitride. We begin by outlining the adequate basis functions to describe a particle in a triangular enclosure, analyzing their degeneracy and symmetries. Afterwards, we discuss the excitonic hamiltonian inside the quantum dot and study the influence of the quantum dot dimensions on the excitonic states.
Controlling spin current and magnetic exchange coupling by applying an electric field and achieving high spin injection efficiency at the same time in a nanostructure coupled to ferromagnetic electrodes have been the outstanding challenges in nanoscale spintronics. A relentless quest is going on to find new low dimensional materials with tunable spin dependent properties to address these challenges. Herein, we predict, from first principles, the transverse electric field induced switching in the sign of exchange coupling and tunnel magnetoresistance in a boron nitride nanotube quantum dot atta…
Using density functional theory, we study proton permeation through graphene and hexagonal boron nitride. We consider several factors influencing the barriers for permeation, including structural optimization, the role of the solvent, surface curvature and proton transport through hydrogenated samples. Furthermore, we discuss the ground state charge transfer from the membrane to the proton and the strong tendency for bond formation. If the process is assumed to be slow we find that none of these effects lead to a satisfactory answer to the observed discrepancies between theory and experiment.
Negative friction coefficients, where friction is reduced upon increasing normal load, are predicted for superlubric graphite-hexagonal boron nitride heterojunctions. The origin of this counterintuitive behavior lies in the load-induced suppression of the moiré superstructure out-of-plane distortions leading to a less dissipative interfacial dynamics. Thermally induced enhancement of the out-of-plane fluctuations leads to an unusual increase of friction with temperature. The highlighted frictional mechanism is of a general nature and is expected to appear in many layered material heterojunctio…
We demonstrate that the one-dimensional (1D) transport channels that appear in the gap when graphene nanoroads are embedded in boron-nitride (BN) sheets are more robust when they are inserted at AB/BA grain boundaries. Our conclusions are based on ab-initio electronic structure calculations for a variety of different crystal orientations and bonding arrangements at the BN/C interfaces. This property is related to the valley-Hall conductivity present in the BN band structure and to the topologically protected kink states that appear in continuum Dirac models with position dependent masses.
We present a fast method to fabricate high quality heterostructure devices by picking up crystals of arbitrary sizes. Bilayer graphene is encapsulated with hexagonal boron nitride to demonstrate this approach, showing good electronic quality with mobilities ranging from 17 000 cm^2/V/s at room temperature to 49 000 cm^2/V/s at 4.2 K, and entering the quantum Hall regime below 0.5 T. This method provides a strong and useful tool for the fabrication of future high quality layered crystal devices.
The encapsulation of graphene in hexagonal boron nitride provides graphene on substrate with excellent material quality. Here, we present the fabrication and characterization of Hall sensor elements based on graphene boron nitride heterostructures, where we gain from high mobility and low charge charier density at room temperature. We show a detailed device characterization including Hall effect measurements under vacuum and ambient conditions. We achieve a current- and voltage-related sensitivity of up to 5700 V/AT and 3 V/VT, respectively, outpacing state-of- the-art silicon and III/V Hall s…
Recent progress in preparing well controlled 2D van der Waals heterojunctions has opened up a new frontier in materials physics. In this paper we address the intriguing energy gaps that are sometimes observed when a graphene sheet is placed on a hexagonal boron nitride substrate, demonstrating that they are produced by an interesting interplay between structural and electronic properties, including electronic many-body exchange interactions. Our theory is able to explain the observed gap behavior by accounting first for the structural relaxation of graphene's carbon atoms when placed on a boro…
We examine the effect of a hexagonal boron nitride (hBN) substrate on electron transport through graphene nanojunctions just before gap formation. Junctions in vacuum and on hBN are formed using classical molecular dynamics to create initial structures, followed by relaxation using density functional theory. We find that the hBN only slightly reduces the current through the junctions at low biases. Furthermore due to quantum interference at the last moments of breaking, the current though a single carbon filament spanning the gap is found to be higher than the current through two filaments spa…
Experiments on hexagonal graphene-like structures using microwave measuring techniques are presented. The lowest transverse-electric resonance of coupled dielectric disks sandwiched between two metallic plates establishes a tight-binding configuration. The nearest-neighbor coupling approximation is investigated in systems with few disks. Taking advantage of the high flexibility of the disks positions, consequences of the disorder introduced in the graphene lattice on the Dirac points are investigated. Using two different types of disks, a boron-nitride-like structure (a hexagonal lattice with …
Spin-coherence characterization of boron vacancy defects in hexagonal boron nitride with broadband microwave pulses
The University of Tokyo（东京大学）；National Institute for Materials Science（国立材料研究所）；Tokyo University of Technology（东京都立科学技术大学）；National Institute of Advanced Industrial Science and Technology（产业技术综合研究所）
Tunneling of quasiparticles between two nearly-aligned graphene sheets produces resonant current-voltage characteristics because of the quasi-exact conservation of in-plane momentum. We claim that, in this regime, vertical transport in graphene/boron nitride/graphene heterostructures carries precious information on electron-electron interactions and the quasiparticle spectral function of the two-dimensional electron system in graphene. We present extensive microscopic calculations of the tunneling spectra with the inclusion of quasiparticle lifetime effects and elucidate the range of parameter…
We observe a series of sharp resonant features in the differential conductance of graphene-hexagonal boron nitride-graphene tunnel transistors over a wide range of bias voltages between $\sim$10 and 200 mV. We attribute them to electron tunneling assisted by the emission of phonons of well-defined energy. The bias voltages at which they occur are insensitive to the applied gate voltage and hence independent of the carrier densities in the graphene electrodes, so plasmonic effects can be ruled out. The phonon energies corresponding to the resonances are compared with the lattice dispersion curv…
Chemically synthesized "cove"-type graphene nanoribbons (cGNRs) of different widths were brought into dispersion and drop-cast onto exfoliated hexagonal boron nitride (hBN) on a Si/SiO2 chip. With AFM we observed that the cGNRs form ordered domains aligned along the crystallographic axes of the hBN. Using electron beam lithography and metallization, we contacted the cGNRs with NiCr/Au, or Pd contacts and measured their I-V-characteristics. The transport through the ribbons was dominated by the Schottky behavior of the contacts between the metal and the ribbon.
We report on the fabrication and electrical characterisation of etched graphene single electron transistors (SETs) of various sizes on hexagonal boron nitride (hBN) in high magnetic fields. The electronic transport measurements show a slight improvement compared to graphene SETs on SiO2. In particular, SETs on hBN are more stable under the influence of perpendicular magnetic fields up to 9T in contrast to measurements reported on SETs on SiO2. This result indicates a reduced surface disorder potential in SETs on hBN which might be an important step towards clean and more controllable graphene …
We reported the basal-plane thermal conductivity in exfoliated bilayer hexagonal boron nitride h-BN that was measured using suspended prepatterned microstructures. The h-BN sample suitable for thermal measurements was fabricated by dry-transfer method, whose sample quality, due to less polymer residues on surfaces, is believed to be superior to that of PMMA-mediated samples. The measured room temperature thermal conductivity is around 484 Wm-1K-1(+141 Wm-1K-1/ -24 Wm-1K-1) which exceeds that in bulk h-BN, providing experimental observation of the thickness-dependent thermal conductivity in sus…
We performed spin transport measurements on boron nitride based single layer graphene devices with mobilities up to 40 000 cm${^2}$V$^{-1}$s$^{-1}$. We could observe spin transport over lengths up to 20 μm at room temperature, the largest distance measured so far for graphene. Due to enhanced charge carrier diffusion, spin relaxation lengths are measured up to 4.5 μm. The relaxation times are similar to values for lower quality SiO$_2$ based devices, around 200 ps. We find that the relaxation rate is determined in almost equal measures by the Elliott-Yafet and D'Yakonov-Perel mechanisms.
We investigate the molecular sensing properties of carbon nanotube-boron nitride-carbon nanotube (CNT-BN-CNT) junctions. We demonstrate that the electrical conductance of such a junction changes in response to the binding of an analyte molecule to the region of BN. The change in conductance depends on the length of the BN spacer and the position of the analyte and therefore we propose a method of statistically analysing conductance data. We demonstrate the ability to discriminate between analytes, by computing the conductance changes due to three analytes (benzene, thiol-capped oligoyne and a …
We report on the fabrication and characterization of etched graphene quantum dots (QDs) on hexagonal boron nitride (hBN) and SiO2 with different island diameters. We perform a statistical analysis of Coulomb peak spacings over a wide energy range. For graphene QDs on hBN, the standard deviation of the normalized peak spacing distribution decreases with increasing QD diameter, whereas for QDs on SiO2 no diameter dependency is observed. In addition, QDs on hBN are more stable under the influence of perpendicular magnetic fields up to 9T. Both results indicate a substantially reduced substrate in…
Graphene flakes placed on hexagonal boron nitride feature in the presence of a magnetic field a complex electronic structure due to a hexagonal moiré potential resulting from the van der Waals interaction with the substrate. The slight lattice mismatch gives rise to a periodic supercell potential. Zone folding is expected to create replica of the original Dirac cone and Hofstadter butterflies. Our large-scale tight binding simulation reveals an unexpected coexistence of a relativistic and non-relativistic Landau level structure. The presence of the zeroth Landau level and its associated butter…
The search for half-metals and spin-gapless semiconductors has attracted extensive attention in material design for spintronics. Existing progress in such a search often requires peculiar atomistic lattice configuration and also lacks active control of the resulting electronic properties. Here we reveal that a boron-nitride nanoribbon with a carbon-doped edge can be made a half-metal or a spin-gapless semiconductor in a programmable fashion. The mechanical strain serves as the on/off switches for functions of half-metal and spin-gapless semiconductor to occur. Our findings shed light on how th…
Integration of individual two-dimensional materials into heterostructures is a crucial step which enables development of new and technologically interesting functional systems of reduced dimensionality. Here, well-defined lateral heterostructures of hexagonal boron nitride and graphene are synthesized on Ir(111) by performing sequential chemical vapor deposition from borazine and ethylene in ultra-high vacuum. Low-energy electron microscopy (LEEM) and selected-area electron diffraction (μ-LEED) show that the heterostructures do not consist only of hexagonal boron nitride (an insulator) and gra…
Rhombohedral $N = 3$ trilayer graphene on hexagonal boron nitride (TLG/BN) hosts gate-tunable, valley-contrasting, nearly flat topological bands that can trigger spontaneous quantum Hall phases under appropriate conditions of the valley and spin polarization. Recent experiments have shown signatures of C = 2 valley Chern bands at 1/4 hole filling, in contrast to the predicted value of C = 3. We discuss the low-energy model for rhombohedral N-layer graphene (N = 1, 2, 3) aligned with hexagonal boron nitride (hBN) subject to off-diagonal moire vector potential terms that can alter the valley Che…
A theory is developed for calculating vertical tunneling current between two sheets of bilayer graphene separated by a thin, insulating layer of hexagonal boron nitride, neglecting many-body effects. Results are presented using physical parameters that enable comparison of the theory with recently reported experimental results. Observed resonant tunneling and negative differential resistance in the current-voltage characteristics are explained in terms of the electrostatically-induced band gap, gate voltage modulation, density of states near the band edge, and resonances with the upper sub-ban…
We demonstrate the use of Stimulated Emission Depletion (STED) spectroscopy to map the electron-optical-phonon sideband of the ground state of the radiative transition of color centers in hexagonal boron nitride emitting at 2.0-2.2 eV, with in-plane linear polarization. The measurements are compared to Photoluminescence of Excitation (PLE) spectra, that maps the electron-optical-phonon sideband of the excited state. The main qualitative difference is a red-shift in the longitudinal optical phonon peak associated with $E_{1u}$ symmetry at the zone center. We argue that this is consistent with r…
In this paper we theoretically describe the absorption of hexagonal boron nitride (hBN) single layer. We develop the necessary formalism and present an efficient method for solving the Wannier equation for excitons. We give predictions for the absorption of hBN on quartz and on graphite. We compare our predictions with recently published results [Elias {\it et al.}, Nat. Comm. {\bf 10}, 2639 (2019)] for a monolayer of hBN on graphite. The spontaneous radiative lifetime of excitons in hBN is also computed. We argue that the optical properties of hBN in the ultraviolet are very useful for the st…
Hexagonal boron nitride (hBN) is a natural hyperbolic material that supports both volume-confined hyperbolic polaritons (HPs) and sidewall-confined hyperbolic surface polaritons (HSPs). In this work, we demonstrate effective excitation, control and steering of HSPs in hBN through engineering the geometry and orientation of hBN sidewalls. By combining infrared (IR) nano-imaging and numerical simulations, we investigate the reflection, transmission and scattering of HSPs at the hBN corners with various apex angles. We show that the sidewall-confined nature of HSPs enables a high degree of contro…
Monolayer of hexagonal boron nitride (h-BN), commonly known as "white graphene" is a promising wide bandgap semiconducting material for deep-ultaviolet optoelectronic devices. In this report, the light absorption of a single layer hexagonal boron nitride is calculated using a tight-binding Hamiltonian. The absorption is found to be monotonically decreasing function of photon energy compared to graphene where absorption coefficient is independent of photon energy and characterized by the effective fine-structure constant.
The influence of triaxial in-plane strain on the electronic properties of a hexagonal boron-nitride sheet is investigated using density functional theory. Different from graphene, the triaxial strain localizes the molecular orbitals of the boron-nitride flake in its center depending on the direction of the applied strain. The proposed technique for localizing the molecular orbitals that are close to the Fermi level in the center of boron nitride flakes can be used to actualize engineered nanosensors, for instance, to selectively detect gas molecules. We show that the central part of the strain…
We study silicene on hexagonal boron nitride, using first principles calculations. Since hexagonal boron nitride is semiconducting, the interaction with silicene is weaker than for metallic substrates. It therefore is possible to open a 50 meV band gap in the silicene. We further address the effect of Mn decoration by determining the onsite Hubbard interaction parameter, which turns out to differ significantly for decoration at the top and hollow sites. The induced magnetism in the system is analyzed in detail.
A theory is presented for the modification of bandgaps in atomically thin boron nitride (BN) by attractive interactions mediated through phonons in a polarizable substrate, or in the BN plane. Gap equations are solved, and gap enhancements are found to range up to 70% for dimensionless electron-phonon coupling λ=1, indicating that a proportion of the measured BN bandgap may have a phonon origin.
We have carried out first-principles calculations on electronic properties of graphene quantum dots embedded in hexagonal boron nitride monolayer sheets. The calculations with density functional theory show that the band gaps of quantum dots are determined by the quantum confinement effects and the hybridization of π orbitals from B, N and C atoms. The energy states near the Fermi level are found to be strongly localized within and in the vicinity of the quantum dots.
Novel materials with tunable magnetic states play a significant role in the development of next-generation spintronic devices. In this paper, we examine the role of biaxial strain on the electronic properties of vacancy-decorated hexagonal boron nitride (h-BN) monolayers using density functional theory calculations. We found that the strain can lead to switching of the magnetic state for h-BN monolayers with boron vacancy or divacancy. Our findings promise a new route for the operation of low-dimensional spintronic devices.
We have synthesized boron nitride nanotubes (BNNTs) in an arc in presence of boron and nitrogen species only, without transition metals. We find that BNNTs are often attached to pure boron nanoparticles, suggesting that root-growth is a likely mechanism for their formation. To gain further insight into this process we have studied key mechanisms for root growth of BNNTs on the surface of a liquid boron droplet by ab initio molecular dynamics simulations. We find that nitrogen atoms reside predominantly on the droplet surface where they organize to form boron nitride islands below 2400 K. To mi…
There is a strong interest to attach nanoparticles non-covalently to one-dimensional systems like boron nitride nanotubes to form composites. The combination of those materials might be used for catalysis, in solar cells, or for water splitting. Additionally, the fundamental aspect of charge transfer between the components can be studied in such systems. We report on the synthesis and characterization of nanocomposites based on semiconductor nanoparticles attached directly and non-covalently to boron nitride nanotubes. Boron nitride nanotubes were simply integrated into the colloidal synthesis…
Using the minima hopping global geometry optimization method on the density functional potential energy surface we study medium size and large boron clusters. Even though for isolated medium size clusters the ground state is a cage like structure they are unstable against external perturbations such as contact with other clusters. The energy landscape of larger boron clusters is glass like and has a large number of structures which are lower in energy than the cages. This is in contrast to carbon and boron nitride systems which can be clearly identified as structure seekers in our minima hoppi…
The design of stacks of layered materials in which adjacent layers interact by van der Waals forces[1] has enabled the combination of various two-dimensional crystals with different electrical, optical and mechanical properties, and the emergence of novel physical phenomena and device functionality[2-8]. Here we report photo-induced doping in van der Waals heterostructures (VDHs) consisting of graphene and boron nitride layers. It enables flexible and repeatable writing and erasing of charge doping in graphene with visible light. We demonstrate that this photo-induced doping maintains the high…
Two-photon absorption is an important non-linear process employed for high resolution bio-imaging and non-linear optics. In this work we realize two-photon excitation of a quantum emitter embedded in a two-dimensional material. We examine defects in hexagonal boron nitride and show that the emitters exhibit similar spectral and quantum properties under one-photon and two-photon excitation. Furthermore, our findings are important to deploy two-dimensional hexagonal boron nitride for quantum non-linear photonic applications.
A continuum theory to describe periodic ripple formation in planar graphene/boron nitride superlattices is formulated. Due to the lattice mismatch between the two materials, it is shown that flat superlattices are unstable with respect to ripple formation of appropriate wavelengths. A competition between bending energy and transverse stretching energy gives rise to an optimal ripple wavelength that depends on the superlattice pitch. The optimal wavelengths predicted by the continuum theory are in good agreement with atomic scale total energy calculations previously reported in Nandwana and Ert…
