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Block-copolymer electrolytes with lamellar microstructure show promising results regarding the ion transport in experiments. Motivated by these observations we study block-copolymers consisting of a polystyrene (PS) block and a…
Ferroelectricity and metallicity cannot coexist due to the screening effect of conducting electrons, and a large number of stable monolayers with 1T/1T$^{\prime}$ phase lack spontaneous polarization due to inversion symmetry. In this work,…
The IrTe2 transition metal dichalcogenide undergoes a series of structural and electronic phase transitions when doped with Pt. The nature of each phase and the mechanism of the phase transitions have attracted much attention. In this…
We calculate the electronic and optical excitations of polythiophene using the GW approximation for the electronic self-energy, and include excitonic effects by solving the electron-hole Bethe-Salpeter equation. Two different situations are…
Solid mixed conductors with significant ionic as well as electronic conduction play a pivotal role for mass transfer and storage as required in battery electrodes. Single-phase materials with simultaneously high electronic and ionic…
There exist two types of structural instability in polyacene: double bonds in a cis pattern and those in a trans pattern. They are isoenergetic but spectroscopically distinct. We demonstrate optical characterization and manipulation of…
Using all-atom molecular dynamics simulations, we report the structure and ion transport characteristics of a new class of solid polymer electrolytes that contain biodegradable and mechanically stable biopolymer pectin. We simulate a highly…
Halogen intercalation into the layered material tungsten ditelluride (WTe2) provides a unique pathway to tune its structural and electronic properties. In this study, we detail the synthesis and characterization of the new…
Over the past years, transition metal dichalcogenides (TMDs) have attracted attention as potential building blocks for various electronic applications due to their atomically thin nature. An exciting development is the recent success in…
Recently it has been shown that a two-dimensional model of self-attracting polymers based on attracting segments displays two phase transitions, a theta-like collapse between swollen polymers and a globular state and another between the…
Owing to the interaction between the layers, the twisted bilayer two-dimensional materials exhibit numerous unique optical and electronic properties different from the monolayer counterpart, and have attracted tremendous interests in…
High pressure in-situ synchrotron X-ray diffraction experiments were performed on Ag2Te up to 42.6 GPa at room temperature and four phases were identified. Phase I ({\beta}-Ag2Te) transformed into phase II at 2.4 GPa, and phase III and…
Transition-metal-dichalcogenides own a variety of structures as well as electronic properties which can be modulated by structural variations, element substitutions, ion or molecule intercalations, etc. However, there is very limited…
We propose a method for the theoretical investigation of polymer translocation through composite pore structures possessing arbitrarily specified geometries. Translocation through each constituent part of the composite is treated as being…
Chalcogenide phase-change materials (PCMs) are regarded as the leading candidate for storage-class non-volatile memory and neuro-inspired computing. Recently, using the $TiTe_2$/$Sb_2Te_3$ material combination, a new framework -…
Two-dimensional (2D) Fe-chalcogenides with rich structures, magnetisms and superconductivities are highly desirable to reveal the torturous transition mechanism and explore their potential applications in spintronics and nanoelectronics.…
Topological insulators, along with Chern insulators and Quantum Hall insulator phases, are considered as paradigms for symmetry protected topological phases of matter. This article reports the experimental realization of the time-reversal…
The addition of filler particles to polymer electrolytes is known to increment their ionic conductivity (IC). A detailed understanding of how the interactions between the constituent materials are responsible for the enhancement, remains to…
Twinning in crystalline materials plays an important role in many transformation and deformation processes, where underlying mechanisms can be strongly influenced by the structural, energetic and kinetic properties of associated twin…
Memristive materials are related to neuromorphic applications as they can combine information processing with memory storage in a single computational element, just as biological neurons. Many of these bioinspired materials emulate the…