Chemical and structural diversity present in hexagonal boron nitride ((h-BN) graphene hybrid nanostructures provide new avenues for tuning various properties their technological applications. In this paper we investigate the variation of thermal conductivity ($\kappa$) graphene/h-BN nanostructures: stripe superlattices BN (graphene) dots embedded (BN) are investigated using equilibrium molecular dynamics. To simulate these systems, have parameterized a Tersoff type interaction potential to...

The influence of the structural detail and defects on thermal electronic transport properties graphene nanoribbons (GNRs) is explored by molecular dynamics non-equilibrium Green's function methods. A variety randomly oriented distributed defects, single double vacancies, Stone−Wales as well two types edge form (armchair zigzag) different roughnesses are studied for model systems similar in sizes to experiments (>100 nm long >15 wide). We observe substantial reduction conductivity due all...

Recent advances in the synthesis of hexagonal boron nitride (BN) based nanostructures, similar to graphene, graphene nanoribbons, and nanotubes, have attracted significant interest into characterization these materials. While electronic optical properties BN-based materials been widely studied, thermal transport has not thoroughly investigated. In this paper, BN nanostructures are systematically studied using equilibrium molecular dynamics with a Tersoff-type empirical interatomic potential...

The formation mechanism and composition of the solid electrolyte interphase (SEI) in lithium ion batteries has been widely explored. However, relatively little is known about function SEI as a transport medium. Such critical information directly relevant to battery rate performance, power loss, capacity fading. To partially bridge this gap case inorganic compounds, we report herein results first-principles calculations on defect thermodynamics, dominant diffusion carriers, pathways...

To evaluate the possible utility of single layer graphene for applications in Li ion batteries, an extensive series periodic density functional theory (DFT) calculations are performed on sheets with both point and extended defects a wide range lithium coverages. Consistent recent reports, it is found that adsorption defect-free not thermodynamically favorable compared to bulk metallic Li. However, surfaces activated by generally bind more strongly, interaction strength sensitive nature their...

The isolation of single- to few-layer transition metal dichalcogenides opens new directions in the application two-dimensional materials nanoelectronics. characterization thermal transport these low-dimensional is needed for their efficient implementation, either general overheating issues or specific applications thermoelectric devices. In this study, lattice conductivities single-layer MoS2 and MoSe2 are evaluated using classical molecular dynamics methods. interactions between atoms...

We introduce a bond order potential (BOP) for stanene based on an ab initio derived training data set. The is optimized to accurately describe the energetics, as well thermal and mechanical properties of free-standing sheet, used study diverse nanostructures stanene, including tubes ribbons. As representative case study, using potential, we perform molecular dynamics simulations stanene's structure temperature-dependent conductivity. find that highly rippled, far in excess other 2-D...

DFT-based variable-charge force field (MS-Q) developed to accurately predicted bulk and nanoscale properties of IrO₂. Catalytic pertaining oxygen reduction reaction found depend on the coordination charge transfer at IrO₂ nanocluster surface.

Operando characterization of gas-solid reactions at the atomic scale is great importance for determining mechanism catalysis. This especially true in study heterostructures because structural correlation between different parts. However, such experiments are challenging and have rarely been accomplished. In this work, redox dynamics Ag/AgCl studied using situ environmental transmission electron microscopy (ETEM) combination with density function theory (DFT) calculations. The reduction to Ag...

In equilibrium molecular dynamics, Einstein relation can be used to calculate the thermal conductivity. This method is equivalent Green-Kubo and it does not require a derivation of an analytical form for heat current. However, as commonly relationship. Its wide use hindered by lack proper definition integrated current (energy moment) under periodic boundary conditions. this paper, we developed appropriate conductivity solids We applied solid argon silicon based systems; compared contrasted...

The impact of isotopes on thermal transport in boron nitride nanotubes (BNNTs) and white graphene is systematically studied via molecular dynamic simulations. By varying the concentration ${}^{10}$B isotope these materials, we find that conductivity ranges from 340 to 500 W/m${}^{\ensuremath{-}1}$ K${}^{\ensuremath{-}1}$, closely agreeing with experimental observations for isotopically pure natural (19.9$%$ ${}^{10}$B) BNNTs. Further, investigate interplay between dimension disorder several...

Despite challenges to control stoichiometry in the vanadium–sulfur system, template-free growth of patrónite, VS4, thin films is demonstrated for first time. A novel atomic layer deposition (ALD) process enables phase pure and study electrical vibrational properties quasi-one-dimensional (1D) transition metal sulfide. Self-limiting surface chemistry during ALD VS4 established via situ quartz crystal microbalance quadrupole mass spectrometry between 150 200 °C. The V precursor,...

Wide band-gap oxide strontium titanate $({\text{SrTiO}}_{3})$ is highly recognized as potential thermoelectric material for its large Seebeck coefficient. Recently, several experimental studies emerged on how to improve the transport properties of ${\text{SrTiO}}_{3}$ by doping with La and Nb. To aid this effort, a better understanding effect electronic structure essential. In paper, ${\text{SrTiO}}_{3}$, ${\text{Sr}}_{1\ensuremath{-}x}{\text{La}}_{x}{\text{TiO}}_{3}$,...

Carrier dynamics in methylammonium lead halide (CH 3 NH PbI 3– x Cl ) perovskite thin films, of differing crystal morphology, are examined as functions temperature and excitation wavelength. At room temperature, long‐lived (>nanosecond) transient absorption signals indicate negligible carrier trapping. However, measurements ultrafast photoluminescence excited at 400 nm, a heretofore unexplained, large amplitude (50%–60%), 45 ps decay process is observed. This feature persists for...

Despite rapidly growing interest in the application of graphene lithium ion batteries, interaction with ions and electrolyte species during electrochemical cycling is not fully understood. In this work, we use Raman spectroscopy a model system monolayer transferred on Si(111) substrate density functional theory (DFT) to investigate defect formation as function lithiation. This enables early stages be probed manner previously possible commonly used reduced oxide or multilayer substrates....

Molecular dynamics simulations using empirical force fields (EFFs) are crucial for gaining fundamental insights into atomic structure and long timescale of Au nanoclusters with far-reaching applications in energy devices. This approach is thwarted by the failure currently available EFFs describing size-dependent dimensionality diverse geometries exhibited clusters (e.g., planar, hollow cages, pyramids). Owing to their ability account bond directionality, bond-order based EFFs, such as...

Zirconium nitride (ZrN) exhibits exceptional mechanical, chemical, and electrical properties, which make it attractive for a wide range of technological applications, including wear-resistant coatings, protection from corrosion, cutting/shaping tools, nuclear breeder reactors. Despite its broad usability, an atomic scale understanding the superior performance ZrN, response to external stimuli, example, temperature, applied strain, so on, is not well understood. This mainly due lack...

Tantalum, tantalum oxide and their hetero-interfaces are of tremendous technological interest in several applications spanning electronics, thermal management, catalysis biochemistry. For example, local oxygen stoichiometry variation TaOx memristors comprising metallic (Ta) insulating (Ta2O5) have been shown to result fast switching on the sub-nanosecond timescale over a billion cycles, relevant neuromorphic computation. Despite its broad importance, an atomistic scale understanding across...

Quantum dot superlattices (QDSLs) have been proposed for thermoelectric applications as a means of increasing thermal conductivity, σ, and reducing the lattice κl, to increase dimensionless figure merit, ZT. To fully exploit potential Si–Ge quantum (QDSLs), we performed thorough study structural interplay QDSLs with κl using Green–Kubo theory molecular dynamics. It was found that resulting has less dependence on arrangement dots than size spacing. In fact, regardless or concentration, show...

Au nanoclusters are of technological relevance for catalysis, photonics, sensors, and fundamental scientific interest owing to planar globular structural transformation at an anomalously high number atoms i.e. in the range 12-14. The nature causes this transition remain a mystery. In order unravel conundrum, throughput density functional theory (DFT) calculations, coupled with global optimization scheme based on modified genetic algorithm (GA) conducted. More than 20,000 Au12, Au13, Au14...

We develop a bond-order based interatomic potential for cobalt–carbon from first-principles data using machine learning. This model accurately captures structural, thermodynamic, surface and mechanical properties of metal–organic heterostructures within single robust framework.

Determining the lattice thermal conductivity (κ) of nanostructures is especially challenging in that, aside from phonon-phonon scattering present large systems, phonons system boundary greatly influences heat transport, particularly when length (L) less than average phonon mean free path (MFP). One possible route to modeling κ these systems through molecular dynamics (MD) simulations, inherently including both and phonon-boundary effects classical limit. Here, we compare current MD methods...