相关论文: Sub-Band-Gap Absorption Mechanisms Involving Oxyge…
Hydroxyapatite (HAp) is an important component of mammal bones and teeth, being widely used in prosthetic implants. Despite the importance of HAp in medicine, several promising applications involving this material e.g. in photo-catalysis),…
An experimental approach based on design of experiments, process maps and the analysis of deposition first stages to improve the biocompatibility of High-Velocity Oxygen Fuel (HVOF) hydroxyapatite (HAp) coatings is here presented. A…
The optoelectronic properties induced by oxygen vacancy defects in MgO(111) monolayers have been studied using hybrid level of DFT method. HSE calculations shows significant reduction in electronic band gap of MgO monolayer as a result of…
Synthesized by the wet chemical precipitation technique hydroxyapatite powders (HAp) with the sizes of the crystallites of (20-50) nm and 1000 nm were analyzed by different analytical methods. By means of electron paramagnetic resonance…
Hydroxyapatite (HAp) is the primary mineral component of various mineralized tissues in the human body, including bone and teeth, where it performs critical roles of structural support and load transmission. In the context of dental health,…
Hydroxyapatite (HA) on a magnesium (Mg) surface is studied using density functional theory, to help understand the effect of HA coating and alloying in the surfaces of Mg-based biodegradable implants. We determine the adsorption energies…
Oxygen vacancies at the SnO2(110) and (101) surface and subsurface sites have been studied in the framework of density functional theory by using both all-electron Gaussian and pseudopotential plane-wave methods. The all-electron…
We study the effect of oxygen vacancies on the electronic structure of the model strongly correlated metal SrVO$_3$. By means of angle-resolved photoemission (ARPES) synchrotron experiments, we investigate the systematic effect of the UV…
We calculate the quasiparticle defect states and charge transition levels of oxygen vacancies in monoclinic hafnia. The charge transition levels, although they are thermodynamic quantities, can be critically dependent on the band gap owing…
Defects such as oxygen vacancy are widely considered to be critical for the performance of HfO2-based devices, and yet atomistic mechanisms underlying various exotic effects such as wake-up and fluid imprint remain elusive. Here, guided by…
Bandgaps in layered materials are critical for enabling functionalities such as tunable photodetection, efficient energy conversion, and nonlinear optical responses, which are essential for next-generation photonic and quantum devices. Gap…
In hydrogenated amorphous silicon oxide (a-SiO:H) films, incorporation of oxygen enhances optical gap due to a large number of St-O-Si bond formation, which lies deep into valence band states. An induction effect of this Si-O on other bonds…
The rutile TiO$_2$ (110) surface reduced by the bridging oxygen vacancy, bridging hydroxyl group or Ti interstitial atom has been investigated by calculating their electronic structures using the density functional theory plus U method. It…
We investigated the unoccupied part of the electronic structure of the oxygen-deficient hafnium oxide (HfO$_{\sim1.8}$) using soft x-ray absorption spectroscopy at O $K$ and Hf $N_3$ edges. Band-tail states beneath the unoccupied Hf 5$d$…
The superconducting properties of high-\tc\ materials are functions of carriers concentration, which is controlled by the concentration of defects including heterovalent cations, interstitial oxygen ions, and oxygen vacancies. Here we…
In this study, oxygen vacancies and adatoms have been considered on the surface of both hexagonal and triangular ZnO nanowires. Their effect on the electronic structure and optical spectra of the nanowires have been investigated using the…
Cu$_2$O has appealing properties as an electrode for photo-electrochemical water splitting, yet its practical performance is severely limited by inefficient charge extraction at the interface. Using hybrid DFT calculations, we investigate…
Oxygen vacancy is intrinsically coupled with magnetic, electronic and transport properties of transition-metal oxide materials and directly determines their multifunctionality. Here, we demonstrate reversible control of oxygen content by…
The study of zinc oxide, within the homogeneous electron gas approximation, results in overhybridization of zinc $3d$ shell with oxygen $2p$ shell, a problem shown for most transition metal chalcogenides. This problem can be partially…
High entropy oxides (HEOs) are single phase solid solutions consisting of 5 or more cations in approximately equiatomic proportions. In this study, we show reversible control of optical properties in a rare-earth (RE) based…