Related papers: Redox chemistry meets semiconductor defect physics
In Li-ion batteries the electrochemical potential drives the redox reactions occurring at the interface between electrolyte and storage material, typically active particles for porous electrodes, allowing Li ions intercalation/extraction…
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…
Describing Li-ion battery positive electrodes in terms of distinct transition metal or oxygen redox regimes can lead to confusion in understanding metal-ligand hybridisation, oxygen dimerisation, and degradation. There is a pressing need to…
Atomic-scale variations in semiconductor heterostructures, arising from strain, interfaces, and compositional modulation, strongly influence electronic band dispersion but remain difficult to probe and compare using first-principles methods…
We derive an explict bias dependent expression for electron transfer reaction rate from a solvated redox to a electrode through a bridged molecule of arbitrary length. The interaction of the solvated redox with the solvent is modelled as a…
Engineering systems modelling and analysis based on the bond graph approach has been applied to biomolecular systems. In this context, the notion of a Faraday-equivalent chemical potential is introduced which allows chemical potential to be…
Activation barriers associated with ion diffusion and chemical reactions are vital to understand and predict a wide range of phenomena, such as material growth, ion transport, and catalysis. In the calculation of activation barriers for…
Despite the large number of theoretical III-V semiconductor studies reported every year, our atomistic understanding is still limited. The limitations of the theoretical approaches to yield accurate structural and electronic properties on…
Batteries are pivotal components in overcoming some of today's greatest technological challenges. Yet to date there is no self-consistent atomistic description of a complete battery. We take first steps toward modeling of a battery as a…
Semiconducting transition metal dichalcogenides present a complex electronic band structure with a rich orbital contribution to their valence and conduction bands. The possibility to consider the electronic states from a tight-binding model…
Illumination has been long known to affect semiconductor defect properties during either growth or operating process. Current theories of studying the illumination effects on defects usually have the assumption of unaffected formation…
The conjunction of atom-cavity physics and photonic structures (``solid light'' systems) offers new opportunities in terms of more device functionality and the probing of designed emulators of condensed matter systems. By analogy to the…
Electrochemical kinetics at electrode-electrolyte interfaces limit performance of devices including fuel cells and batteries. While the importance of moving beyond Butler-Volmer kinetics and incorporating the effect of electronic density of…
Pseudocapacitors are energy-storage devices characterized by fast and reversible redox reactions that enable them to store large amounts of electrical energy at high rates. We simulate the response of pseudocapacitive electrodes under…
Understanding degradation in battery cathodes and other functional materials requires simultaneous knowledge of structural, chemical, and electronic changes in three dimensions (3D). Here, we present a simultaneous ADF-EDS-EELS tomography…
A wide range of electrochemical reactions of practical importance occur at the interface between a semiconductor and an electrolyte. We present an embedded density-functional theory method using the recently released self-consistent…
The effect of a magnetic field on the electroluminescence of organic light emitting devices originates from the hyperfine interaction between the electron/hole polarons and the hydrogen nuclei of the host molecules. In this paper, we…
This paper applies a symmetry-adapted method to examine the influence of deformation and defects on the electronic structure and band structure in carbon nanotubes. First, the symmetry-adapted approach is used to develop the analog of Bloch…
By studying fluctuations in the electrostatic potential of a single electrode immersed in a cold plasma, we were able to perform in situ electron spectroscopy. Electron exchange processes that occur at the surface of the electrode were…
Enhanced EV market penetration requires durability of the battery with high energy throughput. For long-term cycle stability of silicon-graphite anode capable of high energy density, the reversible redox reactions are crucial. Here, we…