Related papers: Defect physics in complex energy materials
Two-dimensional (2D) halide perovskites are emerging as promising candidates for nano-electronics and optoelectronics. To realize their full potential, it is important to understand the role of those defects that can strongly impact…
We analyze the effect of an external electric field on the electronic structure of molecules which have been recently studied as molecular wires or diodes. We use a self-consistent tight binding technique which provides results in good…
This research study the sol/gel synthesis of lithium-doped barium stannate titanate BaTi0.89Sn0.11O3 (BTS11) and investigates how varying composition with lithium affect its structural, morphological, ferroelectric, optical, and electrical…
Ultracapacitors are rapidly being adopted for use for a wide range of electrical energy storage applications. While ultracapacitors are able to deliver high rates of charge and discharge, they are limited in the amount of energy stored. The…
The ionization energy theory is used to calculate the evolution of the resistivity and specific heat curves with respect to different doping elements in the recently discovered superconducting Pnictide materials. Subsequently, the…
The phase field fracture method has emerged as a promising computational tool for modelling a variety of problems including, since recently, hydrogen embrittlement and stress corrosion cracking. In this work, we demonstrate the potential of…
Boron-doped diamond crystals (BDD, C$_{1-x}$B$_{x}$) exhibit exceptional mechanical strength, electronic tunability, and resistance to radiation damage. This makes them promising materials for use in gamma-ray crystal-based light sources.…
In solid-state physics/chemistry, a precise understanding of defect formation and its impact on the electronic properties of wide-bandgap insulators is a cornerstone of modern semiconductor technology. However, complexities arise in the…
Defect engineering offers an important route to property tuning of nanostructured coatings for advanced applications. Transition metal nitrides, such as CrN, are widely used for their mechanical resilience, but their nitrogen-rich analogue…
In light of the recent discovery of giant electrostriction in defective fluorites, here we investigate the interplay between mechanical, electrochemical and electromechanical properties of oxygen defective ceria compositions as the effect…
Defects are a ubiquitous feature of ordered media. They have certain universal features, independent of the underlying physical system, reflecting their topological origins. While the topological properties of defects are robust, they…
Crack growth in lithium-ion battery electrodes is typically detrimental and undesirable. However, recent experiments suggest that stabilized fracture of cathode active materials in liquid electrolytes can increase electrochemically active…
There are two prominent applications of the mathematical concept of topology to the physics of materials: band topology, which classifies different topological insulators and semimetals, and topological defects that represent immutable…
Rechargeable lithium metal batteries (LMBs) with an ultrahigh theoretical energy density have attracted more and more attentions for their crucial applications of portable electronic devices, electric vehicles, and smart grids. However, the…
Point defects are a universal feature of crystalline materials. Their identification is often addressed by combining experimental measurements with theoretical models. The standard approach of simulating defects is, however, prone to…
Photoluminescence (PL) properties of materials containing transition-metal ions depend on a variety of structural factors such as electronic structure, site symmetry and neighbouring atoms. These factors play a crucial role for the…
The properties of rechargeable lithium-ion batteries are determined by the electrochemical and kinetic properties of their constituent materials as well as by their underlying microstructure. Microstructural design can be leveraged to…
Atomic-scale fabrication is an outstanding challenge and overarching goal for the nanoscience community. The practical implementation of moving and fixing atoms to a structure is non-trivial considering that one must spatially address the…
The damage and fracture of materials are technologically of enormous interest due to their economic and human cost. They cover a wide range of phenomena like e.g. cracking of glass, aging of concrete, the failure of fiber networks in the…
The mechanical behavior of porous materials depends strongly on porosity and pore geometry, but also on morphological parameters characterizing the spatial arrangement of pores. Here we use bond-based peridynamics to study effects of…