Li diffusion through doped and defected graphene

We investigate the effect of nitrogen and boron doping on Li diffusion through defected graphene using first principles based density functional theory. While a high energy barrier rules out the possibility of Li-diffusion through the pristine graphene, the barrier reduces with the incorporation of defects. Among the most common defects in pristine graphene, Li diffusion through the divacancy encounters the lowest energy barrier of 1.34 eV. The effect of nitrogen and boron doping on the Li diffusion through doped defected-graphene sheets has been studied. N-doping in graphene with a monovacancy reduces the energy barrier significantly. The barrier reduces with the increasing number of N atoms. On the other hand, for N doped graphene with a divacancy, Li binds in the plane of the sheet, with an enhanced binding energy. The B doping in graphene with a monovacancy leads to the enhancement of the barrier. However, in the case of B-doped graphene with a divacancy, the barrier reduces to 1.54 eV, which could lead to good kinetics. The barriers do not change significantly with B concentration. Therefore, divacancy, B and N doped defected graphene has emerged as a better alternative to pristine graphene as an anode material for Li ion battery.

Supercapacitors based on nitrogen-doped reduced graphene oxide and borocarbonitrides

Nitrogen-doped reduced giaphene oxide (RGO) samples with different nitrogen content, prepared by two different methods, as well as nitrogen-doped few-layer graphene have been investigated as supercapacitor electrodes. Two electrode measurements have been carried out both in aqueous (6 M KOH) and in ionic liquid media. Nitrogen-doped reduced graphene oxides exhibit satisfactory specific capacitance, the values reaching 126 F/g at a scan rate of 10 mV/s in aqueous medium. Besides providing supercapacitor characteristics, the study has shown the nitrogen content and surface area to be important factors. High surface-area borocarbonitrides, BxCyNz, prepared by the urea route appear to be excellent supercapacitor electrode materials. Thus, BC4.5N exhibits a specific capacitance of 169 F/g at a scan rate of 10 mV/s in aqueous medium. In an ionic liquid medium, nitrogen-doped RGO and BC4.5N exhibit specific capacitance values of 258 F/g and 240 F/g at a scan rate of 5 mV/s. The ionic liquid enables a larger operating voltage range of 0.0-2.5 V compared to 0.0-1 V in aqueous medium. (C) 2013 Elsevier Ltd. All rights reserved.

Achieving Highly Efficient, Selective, and Stable CO2 Reduction on Nitrogen-Doped Carbon Nanotubes

The challenge in the electrosynthesis of fuels from CO2 is to achieve durable and active performance with cost-effective catalysts. Here, we report that carbon nanotubes (CNTs), doped with nitrogen to form resident electron-rich defects, can act as highly efficient and, more importantly, stable catalysts for the conversion of CO2 to CO. The unprecedented overpotential (-0.18 V) and selectivity (80%) observed on nitrogen-doped CNTs (NCNTs) are attributed to their unique features to facilitate the reaction, including (i) high electrical conductivity, (ii) preferable catalytic sites (pyridinic N defects), and (iii) low free energy for CO2 activation and high barrier for hydrogen evolution. Indeed, DFT calculations show a low free energy barrier for the potential-limiting step to form key intermediate COOH as well as strong binding energy of adsorbed CON and weak binding energy for the adsorbed CO. The highest selective site toward CO production is pyridinic N, and the NCNT-based electrodes exhibit no degradation over 10 h of continuous operation, suggesting the structural stability of the electrode.

First principles DFT investigation Of Yttrium-decorated Boron-Nitride Nanotube: Electronic Structure and Hydrogen Storage

The electronic structure and hydrogen storage capability of Yttrium-doped BNNTs has been theoretically investigated using first principles density functional theory (DFT). Yttrium atom prefers the hollow site in the center of the hexagonal ring with a binding energy of 0.8048eV. Decorating by Y makes the system half-metallic and magnetic with a magnetic moment of 1.0 mu(B). Y decorated Boron-Nitride (8,0) nanotube can adsorb up to five hydrogen molecules whose average binding energy is computed as 0.5044eV. All the hydrogen molecules are adsorbed with an average desorption temperature of 644.708 K. Taking that the Y atoms can be placed only in alternate hexagons, the implied wt% comes out to be 5.31%, a relatively acceptable value for hydrogen storage materials. Thus, this system can serve as potential hydrogen storage medium.

Single crystal diamond schottky diodes - Practical design considerations for enhanced device performance

Novel alternatives to the conventional single crystal diamond Schottky metal-intrinsic-p+ (m-i-p+) diode is presented in this work. The conduction mechanism of the device is analysed and structural modifications to enhance its performance are proposed. The periodic inclusion of highly p+ doped thin δ-layers and p+ spots in the intrinsic voltage blocking layer of the diode drastically improves the forward performance of these devices enhancing the forward current of the device by a factor of 10 - 17 with a maximum forward current density of ̃ 40 A/cm 2 for a 2 kV device.

Fabrication of diamond based schottky barrier diodes with oxide ramp termination

The paper's goal is the first demonstration of the fabrication of high power Schottky diodes on synthetic diamond using oxide ramp termination. In order to allow full activated impurities at room temperature and a high hole mobility a low boron doping of the drift layer is employed. Several aspects of the manufacturing technology are presented. A termination with a small ramp angle can be obtained using only RIE technique due to diamond wafer nonuniformity (roughness). Experimental forward and reverse characteristics measured on diamond diodes are also included. © 2007 IEEE.

First-principles prediction of doped graphane as a high-temperature electron-phonon superconductor.

We predict by first-principles calculations that p-doped graphane is an electron-phonon superconductor with a critical temperature above the boiling point of liquid nitrogen. The unique strength of the chemical bonds between carbon atoms and the large density of electronic states at the Fermi energy arising from the reduced dimensionality give rise to a giant Kohn anomaly in the optical phonon dispersions and push the superconducting critical temperature above 90 K. As evidence of graphane was recently reported, and doping of related materials such as graphene, diamond, and carbon nanostructures is well established, superconducting graphane may be feasible.

Microwave power effects on the properties of phosphorus-doped SiC:H films prepared using ECR-CVD

There has been a growing interest in hydrogenated silicon carbide films (SiC:H) prepared using the electron cyclotron resonance-chemical vapour deposition (ECR-CVD) technique. Using the ECR-CVD technique, SiC:H films have been prepared from a mixture of methane, silane and hydrogen, with phosphine as the doping gas. The effects of changes in the microwave power (from 150 to 900 W) on the film properties were investigated in a series of phosphorus-doped SiC:H films. In particular, the changes in the deposition rate, optical bandgap, activation energy and conductivity were investigated in conjunction with results from Raman scattering and Fourier transform infra-red (FTIR) analysis. It was found that increase in the microwave power has the effect of enhancing the formation of the silicon microcrystalline phase in the amorphous matrix of the SiC:H films. This occurs in correspondence to a rapid increase in the conductivity and a reduction in the activation energy, both of which exhibit small variations in samples deposited at microwave powers exceeding 500 W. Analysis of IR absorption results suggests that hydrogen is bonded to silicon in the Si-H stretching mode and to carbon in the sp3 CHn rocking/wagging and bending mode in films deposited at higher microwave powers.

Performance of hybrid buffer Poly(3,4-ethylenedioxythiophene) poly(styrenesulfonate) layers doped with plasmonic silver nanoparticles

We compare the performance of a typical hole transport layer for organic photovoltaics (OPVs), Poly(3,4-ethylenedioxythiophene) poly(styrenesulfonate) (PEDOT:PSS) thin film with a series of PEDOT:PSS layers doped with silver (Ag) nanoparticles (NPs) of various size distributions. These hybrid layers have attracted great attention as buffer layers in plasmonic OPVs, although there is no report up to date on their isolated performance. In the present study we prepared a series of PEDOT:PSS layers sandwiched between indium tin oxide (ITO) and gold (Au) electrodes. Ag NPs were deposited on top of the ITO by electron beam evaporation followed by spin coating of PEDOT:PSS. Electrical characterization performed in the dark showed linear resistive behavior for all the samples; lower resistance was observed for the hybrid ones. It was found that the resistivity of the samples decreases with increasing the particle's size. A substantial increase of the electric field between the ITO and the Au electrodes was seen through the formation of current paths through the Ag NPs. A striking observation is the slight increase in the slope of the current density versus voltage curves when measured under illumination for the case of the plasmonic layers, indicating that changes in the electric field in the vicinity of the NP due to plasmonic excitation is a non-vanishing factor. © 2014 Published by Elsevier B.V. All rights reserved.

Enhancement of field emission properties in La-doped ZnO films prepared by magnetron sputtering

Field emissions (FE) from La-doped zinc oxide (ZnO) films are both experimentally and theoretically investigated. Owing to the La-doped effect, the FE characteristic of ZnO films is remarkably enhanced compared with an undoped sample, and a startling low turn-on electric field of about 0.4 V/mu m (about 2.5 V/mu m for the undoped ZnO films) is obtained at an emission current density of 1 mu A/cm(2) and the stable current density reaches 1 mA/cm(2) at an applied field of about 2.1 V/mu m. A self-consistent theoretical analysis shows that the novel FE enhancement of the La-doped sample may be originated from its smaller work function. Due to the effect of doping with La, the Fermi energy level lifts, electrons which tunnelling from surface barrier are consumedly enhancing, and then leads to a huge change of field emission current. Interestingly, it suggests a new effective method to improve the FE properties of film materials.

Growth-Parameter Spaces and Optical Properties of Cubic Boron Nitride Films on Si(001)

Cubic boron nitride (c-BN) films were deposited on Si(001) substrates in an ion beam assisted deposition (IBAD) system under various conditions, and the growth parameter spaces and optical properties of c-BN films have been investigated systematically. The results indicate that suitable ion bombardment is necessary for the growth of c-BN films, and a well defined parameter space can be established by using the P/a-parameter. The refractive index of BN films keeps a constant of 1.8 for the c-BN content lower than 50%, while for c-BN films with higher cubic phase the refractive index increases with the c-BN content from 1.8 at chi(c) = 50% to 2.1 at chi(c) = 90%. Furthermore, the relationship between n and rho for BN films can be described by the Anderson-Schreiber equation, and the overlap field parameter gamma is determined to be 2.05.

Effects of crystalline quality on the phase stability of cubic boron nitride thin films under medium-energy ion irradiation

To investigate the effect of radiation damage on the stability and the compressive stress of cubic boron nitride (c-BN) thin films, c-BN films with various crystalline qualities prepared by dual beam ion assisted deposition were irradiated at room temperature with 300 keV Ar+ ions over a large fluence range up to 2 x 10(16) cm(-2). Fourier transform infrared spectroscopy (FTIR) data were taken before and after each irradiation step. The results show that the c-BN films with high crystallinity are significantly more resistant against medium-energy bombardment than those of lower crystalline quality. However, even for pure c-BN films without any sp(2)-bonded BN, there is a mechanism present, which causes the transformation from pure c-BN to h-BN or to an amorphous BN phase. Additional high resolution transmission electron microscopy (HRTEM) results support the conclusion from the FTIR data. For c-BN films with thickness smaller than the projected range of the bombarding Ar ions, complete stress relaxation was found for ion fluences approaching 4 x 10(15) cm(-2). This relaxation is accompanied, however, by a significant increase of the width of c-BN FTIR TO-line. This observation points to a build-up of disorder and/or a decreasing average grain size due to the bombardment. (c) 2005 Elsevier B.V. All rights reserved.

Band gap narrowing in heavily B doped Si1-xGex strained layers

This paper presents a comprehensive study of the effect of heavy B doping and strain in Si1-xGex strained layers. On the one hand, bandgap narrowing (BGN) will be generated due to the heavy doping, on the other hand, the dopant boron causes shrinkage in the lattice constant of SiGe materials, thus will compensate for part of the strain. Taking the strain compensation of B into account for the first time and uesing the with semi-empirical method, the Jain-Roulston model is modified. And the real BGN distributed between the conduction and valence bands is calculated, which is important for the accurate design of SiGe HBTs.

1.5 mu m luminescence characteristic of erbium in B, P doped a-SiO : H films

Hydrogenated amorphous silicon films co-doped with oxygen (O), boron (B) and phosphorus (P) were fabricated using PECVD technique. The erbium (Er) implanted samples were annealed in a N-2 ambient by rapid thermal annealing. Strong photoluminescence (PL) spectra of these samples were observed at room temperature. The incorporation of O, B and P could not only enhance the PL intensity but also the thermal annealing temperature of the strongest PL intensity. It seems that the incorporation of B or P can decrease the grain boundary potential barriers thus leading to an easier movement of carriers and a stronger PL intensity. Temperature dependence of PL indicated the thermal quenching of Er-doped hydrogenated amorphous silicon is very weak.

A novel sensitive solid-state electrochemiluminescence sensor material: Ru(bpy)(2+)(3) doped SiO2@MWNTs coaxial nanocable

A simple, large scale, and one-step process for the preparation of tris(2,2'-bipyridyl)ruthenium(I) (Ru(bpy)(3)(2+)) doped SiO2@carbon nanotubes (MVNTs) coaxial nanocable used for an ultrasensitive electrochemiluminescence (ECL) is presented for the first time. More importantly, a directly coated as-formed functional material on ITO electrode surface exhibits excellent ECL behavior, good stability, and high sensitivity in the presence of tripropylamine (TPA). This novel functional material will find potential applications in biosensor, electrophoresis and electroanalysis.