First principles based DFT calculations performed to insight structural and electronic properties of Boron doped Magnesium atom decorated graphene sheet for application of hydrogen storage. The four H2 molecules stably binds magnesium atom with Boron doped graphene sheet. The average binding energy extracted in the range-0.566 to -0.687 eV/H2.Partial density of states of complex system shows s and d orbitals of H2 molecule and Mg atom at -0.1eV overlaps of main peaks indicates strong hybridizing and binding of s and d orbitals of H2 and Mg atom respectively. The gravimetric capacity of studied complex system reaching approximately 8.26 wt% hydrogen. HOMO & LUMO study shows stability of complex system.DOS investigation reveals the electronic density of states of complex system.
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 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.
Efficient adsorption and segregation of Xe & Kr gases is of high importance in commercial as well as nuclear industries. Systematic ab initio calculations reveal that transition metal (TM) decorated boron doped graphene (BDG-TM) sheet can act as an efficient substrate for adsorptive capture of Xe & Kr (adatoms). Substantial enhancement in the adsorption energy (E_ads) is obtained on BDG-TM substrates and it varies as BDG-Cu > BDG-Ni > BDG-Fe > BDG-Zn. The improvement is approximately four times of the pristine BDG and twice that of the conventional metallic substrates. Badar charge analysis an…
The electronic and structural properties of (i) boron doped graphene sheets, and (ii) the chemisorption processes of hydrogen adatoms on the boron doped graphene sheets have been examined by {\it ab initio} total energy calculations.
Two different types of boron-doped graphene/copper interfaces synthesized using two different flow rates of Ar through the bubbler containing the boron source were studied. X-ray photoelectron spectra (XPS) and optically stimulated electron emission (OSEE) measurements have demonstrated that boron-doped graphene coating provides a high corrosion resistivity of Cu-substrate with the light traces of the oxidation of carbon cover. The density functional theory calculations suggest that for the case of substitutional (graphitic) boron-defect only the oxidation near boron impurity is energetically …
Secondary Ions Mass Spectroscopy and Hall effect measurements were performed on boron doped silicon with concentration between 0.02 at.% and 12 at.%. Ultra-high boron doping was made by saturating the chemisorption sites of a Si wafer with BCl3, followed by nanosecond laser anneal (Gas Immersion Laser Doping). The boron concentration varies thus nearly linearly with the number of process repetitions. However, it is not the case for the hole concentration which tends to saturate at high boron concentration. The difference between boron and hole concentration increases as the square of boron con…
Boron-doped graphene was reported to be the best non-metal doped graphene electrocatalyst for the oxygen reduction reaction (ORR) working at an onset potential of 0.035 V [JACS 136 (2014) 4394]. In the present DFT study, intermediates and transition structures along the possible reaction pathways are determined. Both Langmuir-Hinschelwood and Eley-Rideal mechanisms are discussed. Molecular oxygen binds the positively charged B atom and forms an open shell end-on dioxygen intermediate. The associative path is favoured with respect to the dissociative one. The free energy diagrams along the four…
Boron-doped multi-walled carbon nanotubes (MWNTs) were synthesized using a methanol solution of boric acid as a source material. Accurate measurements of the electrical resistivity of an individual boron-doped MWNT was performed with a four-point contact, which was fabricated using an electron beam lithography technique. The doped boron provides conduction carriers, which reduces the resistivity of the MWNT.
A good hydrogen storage material should adsorb hydrogen in high concentrations and with optimal binding energies. Numerous mixed carbon boron fullerenes which are decorated with metal atoms were previously constructed by hand and proposed as a promising material in this context. We present a fully ab-initio, unbiased structure search in the configurational space of decorated C48B12 and find that most of the hitherto postulated ground state structures are not ground states. We determine the energetically lowest configurations for Be, Ca, Li and Sc decorated C48B12 clusters.
Using angle-resolved photoelectron spectroscopy, we compare the electronic band structure of an ultrathin (1.8 nm) δ-layer of boron-doped diamond with a bulk-like boron doped diamond film (3 μm). Surprisingly, the measurements indicate that except for a small change in the effective mass, there is no significant difference between the electronic structure of these samples, irrespective of their physical dimensionality. While this suggests that, at the current time, it is not possible to fabricate boron-doped diamond structures with quantum properties, it also means that nanoscale doped diamond…
Using first-principles calculations, we perform a search for high-capacity hydrogen storage media based on individually dispersed calcium atoms on doped or defective carbon nanotubes. We find that up to six H2 molecules can bind to a Ca atom each with a desirable binding energy of ~0.2 eV/H2. The hybridization of the empty Ca 3d states with the H2 sigma states contributes to the H2 binding, and Ca clustering is suppressed by preferential binding of Ca atoms to doped boron and defect sites dispersed on carbon nanotubes. We also show that individual Ca-decorated B-doped CNTs with a concentration…
We report evidence of a non-adiabatic Kohn anomaly in boron-doped diamond, using a joint theoretical and experimental analysis of the phonon dispersion relations. We demonstrate that standard calculations of phonons using density functional perturbation theory are unable to reproduce the dispersion relations of the high-energy phonons measured by high-resolution inelastic x-ray scattering. On the contrary, by taking into account non-adiabatic effects within a many-body field-theoretic framework, we obtain excellent agreement with our experimental data. This result indicates a breakdown of the …
Isolated hydrogen and hydrogen pairs in bulk diamond matrix have been studied using density functional theory calculations. The electronic structure and stability of isolated and paired hydrogen defects are investigated at different possible lattice sites in pure diamond and boron doped diamond. Calculations revealed that isolated hydrogen defect is stable at bond center sites for pure diamond and bond center puckered site for boron doped diamond. In case of hydrogen pairs, H2 defect (one hydrogen at bond center and second at anti-bonding site) is stable for pure diamond, while for boron doped…
Boron-doped diamond undergoes an insulator-metal transition at some critical value (around 2.21 at %) of the dopand concentration. Here, we report a simple method for the calculation of its bulk modulus, based on the thermodynamical model, by Varotsos and Alexopoulos, that has been originally suggested for the interconnection between the defect formation parameters in solids and bulk properties. The results obtained at the doping level of 2.6 at %, which was later improved at the level 0.5 at %, are in agreement with the experimental values.
We have studied zig-zag boron nitride (BN) nanotubes doped with the Ni hexagonal-closepacked nanowire. The doped BN nanotubes are ferromagnetic metals with substantial magnetism. Some special magnetic properties resulting from the interaction between the Ni nanowire and BN nanotubes are found. The Ni doped BN(9,0) nanotube shows semi-half-metallic behavior, which could become half-metallic after doping electrons more than 1.4 e/unit cell. The intrinsic halfmetallic behavior could be achieved by two dierent ways: one is coating the Ni nanowire with a smaller BN nanotube, i.e., BN(8,0), the othe…
The light scattering properties of superconducting (Tc=3.8 K) heavily boron doped nanocrystalline diamond has been investigated by Raman spectroscopy using visible excitations. Fano type interference of the zone-center phonon line and the electronic continuum was identified. Lineshape analysis reveals Fano lineshapes with a significant asymmetry (q=-2). An anomalous wavelength dependence and small value of the Raman scattering amplitude is observed in agreement with previous studies.
First principle modeling of nitrogen- and boron-doped phosphorene demonstrates the tendency toward formation of highly ordered structures. Nitrogen doping leads to the formation of -N-P-P-P-N- lines. Further transformation to -P-N-P-N- lines across the chains of phosphorene occurs with increasing band gap and increasing nitrogen concentration, which coincides with the decreasing chemical activity of N-doped phosphorene. In contrast to the case of nitrogen, boron atoms prefer to form -B-B- pairs with the further formation of -P-P-B-B-P-P- patterns along the phosphorene chains. The low concentra…
The electronic structure, lattice dynamics, and electron-phonon coupling of the boron-doped diamond are investigated using the density functional supercell method. Our results indicate the boron-doped diamond is a phonon mediated superconductor, con rming previous theoretical conclusions deduced from the calculations employing the virtual crystal approximation. We show that the optical phonon modes involving B vibrations play an important role in the electron-phonon coupling. Di erent from previous theoretical results, our calculated electron-phonon coupling constant is 0.39 and the estimated …
The boron-doped single crystal diamond films were grown homoepitaxially on synthetic (100) oriented Type Ib diamond substrates using a Microwave Plasma Chemical Vapor Deposition (MPCVD) technique. Raman spectrum showed a few additional bands at the lower wavenumber regions along with the zone center optical phonon mode for diamond. The change in the peak profile of the zone center optical phonon mode and its downshift were observed with the increasing boron content in the film. A modification in surface morphology of the film with increasing boron content had been observed by atomic force micr…
Boron-doped diamond granular thin films are known to exhibit superconductivity with an optimal critical temperature of Tc = 7.2K. Here we report the measured complex surface impedance of Boron-doped diamond films in the microwave frequency range using a resonant technique. Experimentally measured inductance values are in good agreement with estimates obtained from the normal state sheet resistance of the material. The magnetic penetration depth temperature dependence is consistent with that of a fully-gapped s-wave superconductor. Boron-doped diamond films should find application where high ki…
We present {\it ab initio} and self-consistent tight-binding calculations on the band structure of single wall semiconducting carbon nanotubes with high degrees (up to 25 %) of boron substitution. Besides a lowering of the Fermi energy into the valence band, a regular, periodic distribution of the p-dopants leads to the formation of a dispersive ``acceptor''-like band in the band gap of the undoped tube. This comes from the superposition of acceptor levels at the boron atoms with the delocalized carbon $π$-orbitals. Irregular (random) boron-doping leads to a high concentration of hybrids of ac…
We investigate the possible magnetism on the Si(111)-$\sqrt 3 \times \sqrt 3$ surface, which is stabilized for highly boron-doped samples, by using first-principles calculations. When the silicon adatom on top of a boron atom is removed to form a defect structure, three silicon dangling bonds are exposed generating half-filled doubly degenerate energy levels in the band gap which stabilizes a local magnetic moment of 2 $μ_{\rm B}$. When there are many such defect structures adjacent one another, they are found to align antiferromagnetically. However, we demonstrate that the ferromagnetism can …
We have synthesized a large amount of boron-doped multiwalled carbon nanotubes (MWNTs) by hot-filament chemical vapor deposition. The synthesis was carried out in a flask using a methanol solution of boric acid as a source material. The scanning electron microscopy, transmission electron microscopy, and micro-Raman spectroscopy were performed to evaluate the structural properties of the obtained MWNTs. In order to evaluate the electrical properties, temperature dependence of resistivity was measured in an individual MWNTs with four metal electrodes. The Ramman shifts suggest carrier injection …
Boron-doped single crystal diamond films were grown homoepitaxially on synthetic (100) Type Ib diamond substrates using microwave plasma assisted chemical vapor deposition. A modification in surface morphology of the film with increasing boron concentration in the plasma has been observed using atomic force microscopy. Use of nitrogen during boron doping has been found to improve the surface morphology and the growth rate of films but it lowers the electrical conductivity of the film. The Raman spectra indicated a zone center optical phonon mode along with a few additional bands at the lower w…
This work demonstrates the effectiveness of the high-pressure method for the production of graphite and diamond with a high degree of boron doping using adamantanecarborane mixture as a precursor. At 8 GPa and $1700 ^{o}C$, graphite is obtained from adamantane $C_{10}H_{16}$, whereas microcrystals of boron-doped diamond (2÷2.5 at.% of boron) are synthesized from a mixture of adamantane and ortho-carborane $C_{2}B_{10}H_{12}$ (atomic ratio B:C = 5:95). This result shows convincingly the catalytical activity of boron in the synthesis of diamond under high pressure. At pressures lower than 7 GPa,…
We report room temperature ferromagnetism in boron-doped ZnO both experimentally and theoretically. The single phase Zn1-xBxO films deposited under high oxygen pressure by pulsed-laser deposition show ferromagnetic behavior at room temperature. The saturation magnetization increases monotonously from 0 to 1.5 emu/cm3 with the increasing of B component x from 0 to 6.8%. The first-principles calculations based on density functional theory demonstrate that the ferromagnetism in B-doped ZnO originates from the induced magnetic moments of oxygen atoms in the nearest neighbor sites to the B-Zn vacan…
As a possible way of modifying the intrinsic properties of graphene we study the doping of graphene by embedded boron clusters with density functional theory. Cluster doping is technologically relevant as the cluster implantation technique can be readily applied to graphene. We find that B7 clusters embedded into graphene and graphene nanoribbons are structurally stable and locally metallize the system. This is done both by the reduction of the Fermi energy and by the introduction of boron states near the Fermi level. A linear chain of boron clusters forms a metallic "wire" inside the graphene…
We report optical reflectivity study on pure and boron-doped diamond films grown by a hot-filament chemical vapor deposition method. The study reveals the formation of an impurity band close to the top of the valence band upon boron-doping. A schematic picture for the evolution of the electronic structure with boron doping was drawn based on the experimental observation. The study also reveals that the boron doping induces local lattice distortion, which brings an infrared-forbidden phonon mode at 1330 cm$^{-1}$ activated in doped sample. The antiresonance characteristic of the mode in conduct…
The deposition of boron-doped amorphous carbon thin films on SiO2 substrate was achieved via a focused ion beam-assisted chemical vapor deposition of triphenyl borane (C18H15B) and triphenyl borate (C18H15BO3). The existence of boron in the deposited film from triphenyl borane, with a precursor temperature of 90 °C, was confirmed by a core level X-ray photoelectron spectroscopy analysis. The film exhibited a semiconducting behavior with a band gap of 285 meV. Although the band gap was decreased to 197 meV after an annealing process, the film was still semiconductor. Additionally, a drastic red…
Fullerene-based materials including C60 and doped C60 have previously been proposed as anodes for lithium ion batteries. It was also shown earlier that n- and p-doping of small molecules can substantially increase voltages and specific capacities. Here, we study ab initio the attachment of multiple lithium atoms to C60, nitrogen-doped C60 (n-type), and boron doped C60 (p-type). We relate the observed attachment energies (which determine the voltage) to changes in the electronic structure induced by Li attachment and by doping. We compare results with a GGA functional and a hybrid functional an…
We report on the transport properties of nanostructures made from boron-doped superconducting diamond. Starting from nanocrystalline superconducting boron-doped diamond thin films, grown by Chemical Vapor Deposition, we pattern by electron-beam lithography devices with dimensions in the nanometer range. We show that even for such small devices, the superconducting properties of the material are well preserved: for wires of width less than $100\, nm$, we measure critical temperatures in the Kelvin range and critical field in the Tesla range.
We show that carbon-doped hexagonal boron nitride (h-BN) has extraordinary properties with many possible applications. We demonstrate that the substitution-induced impurity states, associated with carbon atoms, and their interactions dictate the electronic structure and properties of C-doped h-BN. Furthermore, we show that stacking of localized impurity states in small C clusters embedded in h-BN forms a set of discrete energy levels in the wide gap of h-BN. The electronic structures of these C clusters have a plethora of applications in optics, magneto-optics, and opto-electronics.
Isotopic substitution of boron and carbon is applied for the identification of the vibrational modes of heavily boron-doped diamond synthesized by high-pressure high-temperature technique. None of the bands in the Raman spectra are shifting upon ^{10}B-substitution, whereas shifts to lower frequency are observed for all bands upon ^{13}C-substitution as compared to a sample with natural isotope abundancies. These isotopic substitution experiments exclude the hypothesis of boron dimer related normal modes and strongly support the assignment of the previously studied "500 cm^{-1}" and "1230 cm^{…
Novel uses for 2-dimensional materials like graphene and hexagonal boron nitride (h-BN) are being frequently discovered especially for membrane and catalysis applications. Still however, a great deal remains to be understood about the interaction of environmentally and industrially elevant molecules such as water with these materials. Taking inspiration from advances in hybridising graphene and h-BN, we explore using density functional theory, the dissociation of water, hydrogen, methane, and methanol on graphene, h-BN, and their isoelectronic doped counterparts: BN doped graphene and C doped …
In this paper, structural and electronic properties and stability of (10, 0) born nitride nanotube (BNNT) are considered within density functional theory by doping group IV elements of the periodic table. The HOMO-LUMO gap has been strongly modified and treated a dual manner by choosing B or N sites for dopant atoms. Formation energy calculation shows that B site doping is more stable than N site doping. Results also show that all dopants turn the pristine BNNT into a p-type semiconductor except for carbon-doped BNNT at B site.
Molecular adsorption on surfaces is a key element for many applications, including sensing and catalysis. Non-invasive sugar sensing has been an active area of research due to its importance to diabetes care. The adsorption of sugars on a template surface study is at the heart of matter. Here, we study doped hexagonal boron nitride sheets ($h$-BNNs) as adsorbing and sensing template for glucose and glucosamine. Using first principles calculations, we find that the adsorption of glucose and glucosamine on $h$-BNNs is significantly enhanced by the substitutional doping of the sheet with Al and G…
We have found that a beryllium (Be) atom on nanostructured materials with H2 molecules generates a Kubas-like dihydrogen complex [H. Lee et al. arXiv:1002.2247v1 (2010)]. Here, we investigate the feasibility of Be-decorated fullerenes for hydrogen storage using ab initio calculations. We find that the aggregation of Be atoms on pristine fullerenes is energetically preferred, resulting in the dissociation of the dihydrogen. In contrast, for boron (B)-doped fullerenes, Be atoms prefer to be individually attached to B sites of the fullerenes, and a maximum of one H2 molecule binds to each Be atom…
The doping of graphene to tune its electronic structure is essential for its further use in carbon based electronics. Adapting strategies from classical silicon based semiconductor technology, we use the incorporation of heteroatoms in the 2D graphene network as a straightforward way to achieve this goal. Here, we report on the synthesis of boron-doped graphene on Ni(111) in a chemical vapor deposition process of triethylborane on the one hand and by segregation of boron from the bulk on the other hand. The chemical environment of boron was determined by x-ray photoelectron spectroscopy and an…
We perform density functional calculations on one-dimensional zigzag edge graphene nano-ribbons (ZGNRs) of different widths, with and without edge doping including semi-local exchange-correlations. Our study reveals that, although the ground state of edge passivated (with hydrogen) ZGNRs prefers to be anti-ferromagnetic, the doping of both the edges with Boron atoms stabilizes the system in a ferromagnetic ground state. Both the local and semi-local exchange-correlations result in half-metallicity in edge passivated ZGNRs at a finite cross-ribbon electric field. However, the ZGNR with Boron ed…
We present theoretical studies of morphology, stability, and electronic structure of monolayer hexagonal CBN alloys with rich content of h-BN and carbon concentration not exceeding 50 %. Our studies are based on the bond order type of the valence force field to account for the interactions between atomic constituents and Monte Carlo method with Metropolis algorithm to establish equilibrium distribution of atoms over the lattice. We find out that the phase separation into graphene and h-BN domains occurs in the majority of growth conditions. Only in N-rich growth conditions, it is possible to o…
Superconductivity of boron-doped diamond, reported recently at T_c=4 K, is investigated exploiting its electronic and vibrational analogies to MgB2. The deformation potential of the hole states arising from the C-C bond stretch mode is 60% larger than the corresponding quantity in MgB2 that drives its high Tc, leading to very large electron-phonon matrix elements. The calculated coupling strength λ~ 0.5 leads to T_c in the 5-10 K range and makes phonon coupling the likely mechanism. Higher doping should increase T_c somewhat, but effects of three dimensionality primarily on the density of stat…
Two-dimensional graphene exhibits many fascinating properties such as ballistic electronic conduction and quantum Hall effect at room temperature.1-4 Graphene doped electrochemically or through charge-transfer with electron-donor and -acceptor molecules,5-7 shows marked changes in electronic structure, with characteristic signatures in the Raman spectra.5-10 Substitutional doping, universally used in tuning properties of semiconductors, could be a powerful tool to control the electronic properties of graphene. Here, we present the structure and properties of boron and nitrogen doped graphenes,…
Boron-doped polycrystalline silicon-germanium (SiGe) thin films are grown by low-pressure chemical vapor deposition (LPCVD) and their thermoelectric properties are characterized from 120 K to 300 K for the potential applications in integrated microscale cooling. The naturally formed grain boundaries are found to play a crucial role in determining both the charge and thermal transport properties of the films. Particularly, the unique columnar grain structures result in remarkable thermal conductivity anisotropy with the in-plane thermal conductivities of SiGe films about 50% lower than the cros…
A high-current annealing technique is used to fabricate nanogaps and hybrid diamond/graphite structures in boron-doped nanocrystalline diamond films. Nanometer-sized gaps down to 1 nm are produced using a feedback-controlled current annealing procedure. The nanogaps are characterized using scanning electron microscopy and electronic transport measurements. The structural changes produced by the elevated temperature, achieved by Joule heating during current annealing, are characterized using Raman spectroscopy. The formation of hybridized diamond/graphite structure is observed at the point of m…
We observe the electron spin resonance of conduction electrons in boron doped (6400 ppm) superconducting diamond (Tc =3.8 K). We clearly identify the benchmarks of conduction electron spin resonance (CESR): the nearly temperature independent ESR signal intensity and its magnitude which is in good agreement with that expected from the density of states through the Pauli spin-susceptibility. The temperature dependent CESR linewidth weakly increases with increasing temperature which can be understood in the framework of the Elliott-Yafet theory of spin-relaxation. An anomalous and yet unexplained…
Diamond has outstanding physical properties: the hardest known material, a wide band gap, the highest thermal conductivity, and a very high Debye temperature. In 2004, Ekimov et al. discovered that heavily boron-doped (B-doped) diamond becomes a superconductor around 4 K. Our group successfully controlled the boron concentration and synthesized homoepitaxially grown superconducting diamond films by a CVD method. By CVD method, we found that superconductivity appears when the boron concentration (nB) exceeds a metal-insulator transition concentration of 3.0x10^20 cm^-3 and its Tczero increases …
We report a high-throughput ab-initio study of the thermodynamic and superconducting proper- ties of the recently synthesized XB$_3$C$_3$ clathrates. These compounds, in which boron and carbon form a sponge-like network of interconnected cages each enclosing a central X atom, are attractive candidates to achieve high-Tc conventional superconductivity at ambient pressure, due to the simultaneous presence of a stiff B-C covalent network and a tunable charge reservoir, provided by the guest atom. Ternary compounds like CaB$_3$C$_3$, SrB$_3$C$_3$ and BaB$_3$C$_3$ are predicted to exhibit T$_c$ $\l…
In this paper, we describe the modification of Nanoscale Impedance Microscopy (NIM), namely, a combination of contact-mode atomic force microscopy with local impedance measurements. The postulated approach is based on the application of multifrequency voltage perturbation instead of standard frequency-by-frequency analysis, which among others offers more time-efficient and accurate determination of the resultant impedance spectra with high spatial resolution. Based on the impedance spectra analysis with an appropriate electric equivalent circuit, it was possible to map surface resistance and c…
Pilot study of electrochemical reduction of selected nucleotides and double-stranded DNA at pristine micro-/ultrananocrystalline boron-doped diamond electrodes at very negative potentials
Boron-doped diamond (BDD) has attracted much attentions in semi-/super-conductor physics and electrochemistry, where the surface structures play crucial roles. Herein, we systematically re-examined the probable surface reconstructions of the bare and H-terminated BDD(100) and (111) surfaces by using density functional theory (DFT). For the optimized structures, we performed STM image simulations based on Tersoff-Hamman scheme and calculations of the projected density of states. We found that: on the BDD(100), the p(2x1) reconstruction has lowest energy and the c(2x2) reconstruction has 0.1673 …
By using the five Angstrom diameter pores of calcined zeolite as the template, we have fabricated boron doped carbon nanotube networks via the chemical vapor deposition method. Raman data indicate the network to comprise segments of interconnected carbon nano tubes. Transport measurements showed a superconducting transition initiating at 40K, with a sharp downturn around 20K to a low resistance state at 2K, accompanied by a low resistance plateau in the current voltage characteristic, fluctuating around zero resistance. Magnetic measurements exhibited the Meissner effect characteristic of thin…
The current rechargeable battery technologies have a failure in their performance at high pressure and temperature. In this article, we have brought theoretical insights on using boron nitride flakes as a protecting layer for a lithium-ion battery device and extended its application for a spin-dependent photon emission device. Hence, the electronic properties of pristine and lithium-doped hydrogen-edged boron nitride flakes have been studied by the first principle density functional theory calculations. In this study, we have discussed the stability, adsorption energies, bond lengths, electron…
Employing the density-functional theory with local density approximation, we show that the fully hydrogenated monolayer-hexagonal boron nitride (H$_2$BN) has a direct-band gap of 2.96 eV in the blue-light region while the pristine $\textit{h}$-BN has a wider indirect-band gap of 4.78 eV. The hole-doped H$_2$BN is stable at low carrier density ($n$) but becomes dynamically unstable at higher $n$. We predict that it is a phonon-mediated superconductor with a transition temperature ($T_c$) which can reach $\sim$31 K at $n$ of $1.5\times$ $10^{14}$ holes cm$^{-2}$ near the lattice instability. The…
We report a study of the relaxation time of the restoration of the resistive superconducting state in single crystalline boron-doped diamond using amplitude-modulated absorption of (sub-)THz radiation (AMAR). The films grown on an insulating diamond substrate have a low carrier density of about 2.5x10^{21} cm^{-3} and a critical temperature of about 2 K. By changing the modulation frequency we find a high-frequency rolloff which we associate with the characterstic time of energy relaxation between the electron and the phonon systems or the relaxation time for nonequilibrium superconductivity. …
