Lowering the hydrogen desorption temperature of NH 3 BH 3 through B-group substitutions
We identify Cu as a primising substituent in ammonia borane, significantly lowering the kinetic barrier to hydrogen desorption.
Materials Literature
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Photoluminescence of oxygen vacancies and hydroxyl group surface functionalized SnO 2 nanoparticles
We report, for the first time, the luminescence property of the hydroxyl group surface functionalized quantum dots (QDs) and nanoparticles (NPs) of SnO2 using low energy excitations of 2.54 eV (488 nm) and 2.42 eV (514.5 nm). This luminescence is in addition to generally observed luminescence from 'O' defects. The as-…
Growth of InN quantum dots to nanorods: a competition between nucleation and growth rates
Growth evolution of InN nanostructures via a chemical vapor deposition technique is reported using In2O3 as a precursor material and NH3 as reactive gas in the temperature range of 550–700 °C. Morphology of the nanostructures solely depends on the growth temperature, evolving from quantum dot sized nanoparticles to na…
Quasistatic and Pulsed Current-Induced Switching With Spin-Orbit Torques in Ultrathin Films With Perpendicular Magnetic Anisotropy
Spin-orbit interaction derived spin torques provide a means of reversing the magnetization of perpendicularly magnetized ultrathin films with currents that flow in the plane of the layers. A basic and critical question for applications is the speed and efficiency of switching with nanosecond current pulses. Here, we i…
Engineering of the thermodynamic properties of bilayer graphene by atomic plane rotations: the role of the out-of-plane phonons
We investigated theoretically the specific heat of graphene, bilayer graphene and twisted bilayer graphene taking into account the exact phonon dispersion and density of states for each polarization branch. It is shown that contrary to a conventional belief the dispersion of the out-of-plane acoustic phonons - referre…
Thermotropic interface and core relaxation dynamics of liquid crystals in silica glass nanochannels: a dielectric spectroscopy study
We report dielectric relaxation spectroscopy experiments on two rod-like liquid crystals of the cyanobiphenyl family (5CB and 6CB) confined in tubular nanochannels with 7 nm radius and 340 micrometer length in a monolithic, mesoporous silica membrane. The measurements were performed on composites for two distinct regi…
Understanding corrosion inhibition with van der Waals DFT methods: the case of benzotriazole
The corrosion of materials is an undesirable and costly process affecting many areas of technology and everyday life. As such, considerable effort has gone into understanding and preventing it. Organic molecule based coatings can in certain circumstances act as effective corrosion inhibitors. Although they have been u…
Elastic Properties of Fe–C and Fe–N Martensites
Single-crystal elastic constants of bcc iron and bct Fe–C and Fe–N alloys (martensites) have been evaluated by ab initio calculations based on the density-functional theory. The energy of a strained crystal has been computed using the supercell method at several values of the strain intensity, and the stiffness coeffi…
How to estimate solid-electrolyte-interphase features when screening electrolyte materials
Computational screening of battery electrolyte components is an extremely challenging task because very complex features like solid-electrolyte-interphase (SEI) formation and graphite exfoliation need to be taken into account at least in the final screening stage. We present estimators for both SEI formation and graph…
Is hexagonal boron nitride always good as a substrate for carbon nanotube-based devices?
Hexagonal boron nitride sheets have been noted especially for their enhanced properties as substrates for sp(2) carbon-based nanodevices. To evaluate whether such enhanced properties would be retained under various realistic conditions, we investigate the structural and electronic properties of semiconducting carbon n…
Light mediated emergence of surface patterns in azopolymers at low temperatures
Polymer thin films doped with azobenzene molecules do have the ability to organize themselves in spontaneous surface relief gratings (SRG) under irradiation using a single polarized beam. To shed some light on this still unexplained phenomenon, we use a new method that permits us to access experimentally the very firs…
Photovoltaic effect in individual asymmetrically contacted lead sulfide nanosheets
Solution-processable, two-dimensional semiconductors are promising optoelectronic materials which could find application in low-cost solar cells. Lead sulfide nanocrystals raised attention since the effective band gap can be adapted over a wide range by electronic confinement and observed multi-exciton generation prom…
Exploring PtSO 4 and PdSO 4 phases: an evolutionary algorithm based investigation
Metal sulfate formation is one of the major challenges to the emission aftertreatment catalysts. Unlike the incredibly sulfation prone nature of Pd to form PdSO4, no experimental evidence exists for PtSO4 formation. Given the mystery of nonexistence of PtSO4, we explore PtSO4 using a combined approach of an evolutiona…
Order and disorder around Cr 3+ in chromium doped persistent luminescent AB 2 O 4 spinels
The X-ray absorption near edge structure (XANES) spectroscopy technique is used to better understand the charging and decharging processes of the persistent luminescence in the Cr(3+)doped AB2O4 spinels (A = Zn, Mg and B = Ga and Al) with low photon energy excitation by visible light. Cr K edge XANES spectra have been…
Intrinsic defects in a photovoltaic perovskite variant Cs 2 SnI 6
Cs2SnI6, a rarely studied perovskite variant material, is recently gaining a lot of interest in the field of photovoltaics owing to its nontoxicity, air-stability and promising photovoltaic properties. In this work, we report intrinsic defects in Cs2SnI6 using first-principles density functional theory calculations. I…
Enhanced in-plane thermoelectric figure of merit in p-type SiGe thin films by nanograin boundaries
P-Type 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 potential application in integrated microscale cooling. The naturally formed grain boundaries are found to play a crucial…
Separation and electrical properties of self-organized graphene/graphite layers
Intrinsic layered structure of graphite is the source of ongoing and expanding search of ways of obtaining low-cost and promising graphite thin layers. We report on a novel method of obtaing and seperating rubbed graphite sheets by using water soluble NaCl substrate. The electrical behavior of sheets was characterized…
Vibrational and magnetic properties of crystalline CuTe2O5
In the present work we have performed an ab initio calculation of vibrational properties of CuTe 2 O 5 by means of density functional theory (DFT) method. One has compared calculated values with known experimental data on Raman and infrared spectroscopy in order to verify the obtained results. Lattice contribution to…
Step Growth and Meandering in a Precursor-Mediated Epitaxy with Anisotropic Attachment Kinetics and Terrace Diffusion
Step meandering instability in a Burton-Cabrera-Frank (BCF)-type model for the growth of an isolated, atomically high step on a crystal surface is analyzed. It is assumed that the growth is sustained by the molecular precursors deposition on a terrace and their decomposition into atomic constituents; both processes ar…
Realizing chemical codoping in TiO 2
We demonstrate experimentally a chemical codoping approach that would simultaneously narrow the band gap and control the band edge positions of TiO2 semiconductors. It is shown that a sequential doping scheme with nitrogen (N) leading the way, followed by phosphorus (P), is crucial for the incorporation of both N and…