Related papers: Defect physics in complex energy materials
For non-topological quantum materials, introducing defects can significantly alter their properties by modifying symmetry and generating a nonzero analytical index, thus transforming the material into a topological one. We present a method…
High entropy materials, which include high entropy alloys, carbides, and borides, are a topic of substantial research interest due to the possibility of a large number of new material compositions that could fill gaps in application needs.…
One of the main sources of error associated with the calculation of defect formation energies using plane-wave Density Functional Theory (DFT) is finite size error resulting from the use of relatively small simulation cells and periodic…
Materials in which electrons occupy interstitial sites as anions are called electrides and exhibit unusual dimensionality-dependent electronic behavior. These properties make electrides attractive for catalysis, transparent conductors, and…
Structural degeneracies underpin the ferroic behavior of next-generation two-dimensional materials, and lead to peculiar two-dimensional structural transformations under external fields, charge doping and/or temperature. The most direct…
Strongly correlated materials are profoundly affected by the repulsive electron-electron interaction. This stands in contrast to many commonly used materials such as silicon and aluminum, whose properties are comparatively unaffected by the…
We investigate the local atomic and electronic structure, thermodynamic stability, and defect chemistry of $A_{6}B_{2}$O$_{17}$ ($A$ = Zr/Hf, $B$ = Nb/Ta) oxides using first-principles density functional theory (DFT) calculations. We…
Ferroelectric field-effect doping has emerged as a powerful approach to manipulate the ground state of correlated oxides, opening the door to a new class of field-effect devices. However, this potential is not fully exploited so far, since…
Point defects in solid-state materials are now routinely simulated using large supercell structures, requiring efficient quantum mechanical solutions. Data-driven and machine learning (ML) models trained on computational data can enable…
Graphene's intrinsically corrugated and wrinkled topology fundamentally influences its electronic, mechanical, and chemical properties. Experimental techniques allow the manipulation of pristine graphene and the controlled production of…
The worldwide developments of electric vehicles, as well as large-scale or grid-scale energy storage to compensate the intermittent nature of renewable energy generation has generated a surge of interest in battery technology. Understanding…
Optoionics, a promising new field that aims at controlling ion dynamics using light, links photovoltaic power generation with electrochemical charge storage. This has the potential to drive and accelerate the energy revolution by utilizing…
The control of the dielectric and conductive properties of device-level systems is important for increasing the efficiency of energy- and information-related technologies. In some cases, such as neuromorphic computing, it is desirable to…
Owing to the trade-off between the accuracy and efficiency, machine-learning-potentials (MLPs) have been widely applied in the battery materials science, enabling atomic-level dynamics description for various critical processes. However,…
Endowed with a multitude of exquisite properties such as rich electrochemistry, superb topology and eccentric electromagnetic phenomena, honeycomb layered oxides have risen to the top echelons of science with applications in diverse fields…
The control over material properties attainable through molecular doping is essential to many technological applications of organic semiconductors, such as OLED or thermoelectrics. These excitonic semiconductors typically reach the…
Monolayers of transition metal dichalcogenides (TMdC) are promising candidates for realization of a new generation of optoelectronic devices. The optical properties of these two-dimensional materials, however, vary from flake to flake, or…
The thermodynamics of point defects is crucial for determining the functional properties of materials. Defect stability is typically assessed using grand-canonical defect formation energy, which requires deducing the equilibrium chemical…
Two dimensional materials are attracting new research for optoelectronics and spintronics due to their unique physical properties. A wide range of emerging spintronic devices are achieved from parent and doped two dimensional materials.…
The rising demand for high-performing batteries requires new technological concepts. To facilitate fast charge and discharge, hierarchically structured electrodes offer short diffusion paths in the active material. However, there are still…