Materials Literature
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There is a broad range of biological, chemical and physical hurdles for drugs to reach the brain. Nanoparticulate drug delivery systems hold tremendous potential for diagnosis and treatment of brain disorders, including the capacity of crossing the blood-brain barrier and accessing to the brain after systemic administ…
One of the least known compounds among transition metal dichalcogenides (TMDCs) is the layered triclinic technetium dichalcogenides (TcX2, X = S, Se). In this work, we systematically study the structural, mechanical, electronic, and optical properties of TcS2 and TcSe2 monolayers based on density functional theory (DF…
Abstract The decoupling of epitaxial factors influencing the dynamic instabilities of AlGaN/GaN metal–insulator semiconductor high‐electron‐mobility transistors is investigated. Three different sets of samples have been analyzed by means of dynamic instabilities in the threshold voltage ( shift). Secondary ion mass sp…
We have investigated atomic dynamics of caged compound ${\mathrm{LaRu}}_{2}{\mathrm{Zn}}_{20}$ by the measurements of specific heat $C$ and inelastic x-ray scattering (IXS). The lattice part of the specific heat ${C}_{\mathrm{lat}}$ divided by ${T}^{3},{C}_{\mathrm{lat}}/{T}^{3}$, shows a broad peak at around 15 K, wh…
We report GaN n++/p++ interband tunnel junctions with repeatable negative differential resistance and low resistance. Reverse and forward tunneling current densities were observed to increase as Si and Mg doping concentrations were increased. Hysteresis-free, bidirectional negative differential resistance was observed…
Organic-inorganic semiconductors, which adopt the perovskite crystal structure, have perturbed the landscape of contemporary photovoltaics research. High-efficiency solar cells can be produced with solution-processed active layers. The materials are earth abundant, and the simple processing required suggests that high…
We modify the theory of nanoscale patterns produced by ion bombardment with concurrent impurity deposition to take into account the effect that the near-surface impurities have on the collision cascades. As the impurity concentration is increased, the resulting theory successively yields a flat surface, a rippled surf…
A microscopic approach is developed to compute the excitonic properties and the corresponding terahertz response for semiconductors characterized by anisotropic effective masses. The approach is illustrated for the example of germanium where it is shown that the anisotropic electron mass in the L-valley leads to two d…
EBSD has evolved into an effective tool for microstructure investigations in the scanning electron microscope. The purpose of this contribution is to give an overview of various simulation approaches for EBSD Kikuchi patterns and to discuss some of the underlying physical mechanisms.
The existence of nanoscale ductility during the fracture of silicate glasses remains controversial. Here, based on molecular dynamics simulations coupled with topological constraint theory, we show that nanoductility arises from the spatial heterogeneity of the atomic network's rigidity. Specifically, we report that l…
We present first-principles density-functional calculations for the structural, electronic, and magnetic properties of substitutional 3d transition metal (TM) impurities in two-dimensional black and blue phosphorenes. We find that the magnetic properties of such substitutional impurities can be understood in terms of…
First-principles calculations are made for the primary pyroelectric coefficients of wurtzite GaN and ZnO. The pyroelectricity is attributed to the quasiharmonic thermal shifts of internal strains (internal displacements of cations and anions carrying their Born effective charges). The primary (zero-external-strain) py…
While strong topological insulators (STIs) were experimentally realized soon after they were theoretically predicted, a weak topological insulator (WTI) has yet to be unambiguously confirmed. A major obstacle is the lack of distinct natural cleavage surfaces to test the surface selective hallmark of a WTI. With a new…
We developed an interface program between a program suite for an automated search of chemical reaction pathways, GRRM, and a program package of semiempirical methods, MOPAC. A two-step structural search is proposed as an application of this interface program. A screening test is first performed by semiempirical calcul…
This document contains information supplementary to the article [1], but it is self-contained and can be read independently as a pedagogical review. In the first part, we explain our conventions for the tight-binding description of electronic states on the hexagonal Bravais lattice in two dimensions. We derive the Ras…
Defects in semiconductors can exhibit multiple charge states, which can be used for charge storage applications. Here we consider such charge storage in a series of oxygen deficient phases of TiO$_2$, known as Magnéli phases. These Ti$_n$O$_{2n-1}$ Magnéli phases present well-defined crystalline structures, i. e., the…
It is often reported that, to successfully join NiTi shape memory alloys, fusion-based processes with reduced thermal affected regions (as in laser welding) are required. This paper describes an experimental study performed on the tungsten inert gas (TIG) welding of 1.5 mm thick plates of Ni-rich NiTi. The functional…
To address the trade-off between strength and electrical conductivity, we propose a strategy: introducing precipitated particles into a structure composed of deformation twins. A Cu-0.3%Zr alloy was designed to verify our strategy. Zirconium was dissolved into a copper matrix by solution treatment prior to cryorolling…
A heterostructure of graphene and zinc oxide (ZnO) nanowires (NWs) is fabricated by sandwiching an array of ZnO NWs between two graphene layers for an ultraviolet (UV) photodetector. This unique structure allows NWs to be in direct contact with the graphene layers, minimizing the effect of the substrate or metal elect…
Silver-containing nanofibers are of great interest recently because of the dual benefits from silver particles and nanofibers. Silver nanoparticles are extensively used for biomedical applications due to the antibacterial and antiviral properties. In addition, silver nanoparticles can excite resonance effect of light…