Related papers: Extended defects-enhanced oxygen diffusion in ThO2
We study the mechanisms of slip transfer at a grain boundary, in titanium, using Differential Aperture X-ray Laue Micro-diffraction (DAXM). This 3D characterization tool enables measurement of the full (9-component) Nye lattice curvature…
The structure property of non-ideal Si/GaAs heterostructures that were integrated with the ultra-thin oxide (UO) tunneling interfacial layer has been systematically investigated. Si nanomembranes (NMs) were oxidized in different time…
In this paper we show the extension of the Nonlinear-Diffusion Acceleration (NDA) to geometries containing small voids using a weighted least-squares (WLS) high order equation. Even though the WLS equation is well defined in voids, the…
Oxygen-deficient TiO$_2$ in the rutile structure as well as the Ti$_3$O$_5$ Magn{\'e}li phase is investigated within the charge self-consistent combination of density functional theory (DFT) with dynamical mean-field theory (DMFT). It is…
Molybdenum disulfide (MoS2) is a promising 2D transition metal dichalcogenide (TMD) for optoelectronics and quantum technology applications, but faces challenges in scalable synthesis and defect engineering. Oxygen-assisted chemical vapor…
We present ab initio calculations of transport properties of atomic-sized aluminum contacts in the presence of oxygen. The experimental situation is modeled by considering a single oxygen atom (O) or one of the molecules O2 and O3 bridging…
Tightly bound excitons in monolayer semiconductors represent a versatile platform to study two-dimensional propagation of neutral quasiparticles. Their intrinsic properties, however, can be severely obscured by spatial energy fluctuations…
Y-doped BaZrO$_3$ is a promising proton conductor for intermediate temperature solid oxide fuel cells. In this work, a combination of static DFT calculations and DFT based molecular dynamics (DFT-MD) was used to study proton conduction in…
Semiconducting oxides with reducible cations are ideal platforms for various functional applications in nanoelectronics and catalysts. Here we report an ultrathin monolayer alpha-MoO3 where tunable electronic properties and different gas…
This study delves into the complex mechanisms of defect production and accumulation in nanocrystalline tungsten under irradiation, with a particular focus on the interplay between grain boundaries and free surfaces. Through molecular…
TiO2 is a technologically important material. In particular, its anatase polymorph plays a major role in photocatalysis, which can also accommodate charged and neutral vacancies. There is, however, scant theoretical work on the vacancy…
We have performed thermal expansion and compressibility measurements on the recently discovered superconducting material NaxCoO2*4xD2O (x=1/3) using neutron powder diffraction over the temperature range 10-295 K and the pressure range 0-0.6…
Oxide heterostructures provide versatile platforms for manipulating electronic and ionic conductive states. In this study, we demonstrate a remarkable billion-fold enhancement in room-temperature ionic conductivity within h-RMnO3/YSZ…
In one-dimension, the diffusion of particles along a line is slowed by the addition of energy barriers. The same is true in two-dimensions, provided that the confining channel in which the particles move doesn't change shape. However, if…
Disclinations, first observed in mesomorphic phases, are relevant to a number of ill-ordered condensed matter media, with continuous symmetries or frustrated order. They also appear in polycrystals at the edges of grain boundaries. They are…
The electronic properties of single- and multi-cation transparent conducting oxides (TCOs) are investigated using first-principles density functional approach. A detailed comparison of the electronic band structure of stoichiometric and…
The role of defects in two-dimensional semiconductors and how they affect the intrinsic properties of these materials have been a wide researched topic over the past decades. Optical characterization such as photoluminescence and Raman…
Electronic devices made from organic materials have the potential to support a more ecologically friendly and affordable future. However, the ability to fabricate devices with well-defined and reproducible electrical and optical properties…
Using ab-initio calculations within the framework of Density Functional Theory (DFT), atomic structures and electronic properties of MoS2/HfO2 interface are investigated. The impact of interfacial oxygen concentration on the MoS2/HfO2…
Role of 'O' defects in sensing pollutant with nanostructured SnO_2 is not well understood, especially at low temperatures. SnO_2 nanoparticles were grown by soft chemistry route followed by subsequent annealing treatment under specific…