相关论文: Enhanced Photoabsorption from Cobalt Implanted Rut…
First-principles density functional theory calculations were carried out to determine the low energy geometries of anatase TiO$_2$(001) with Pt implants in the sublayers as substitutional and interstitial impurities as well as on the…
Titanium-based oxides are abundant, chemically stable, non-toxic, and highly versatile materials, with applications ranging from photovoltaics to catalysis. For rutile and anatase phases of Titanium dioxide (TiO2), the bandgap ranges from…
Defects in the surface region of a reducible oxide, as TiO2, have a profound effect on applications, while their nature is very much influenced by the possibility of small polaron formation. Here, we probe rutile (110) and anatase (101)…
We investigate the photocatalytic performance of nanocomposites prepared in a one-step process by liquid-phase exfoliation of graphite in the presence of TiO$_2$ nanoparticles (NPs) at atmospheric pressure and in water, without heating or…
We analyze, with Density Functional Theory (DFT) calculations, the adsorption energies of Li$_2$O$_2$, Na$_2$O$_2$ and NaO$_2$ on clean and oxygen passivated TiC (111) surfaces. We show, that after deposition of two molecular layers of…
Nanostructures of Titanium oxide (TiO2) are being studied for many promising applications, e.g., solar photovoltaics, solar water splitting for H2 fuel generation etc., due to their excellent photo-catalytic properties. We have synthesized…
The development of nanoscale solid-state devices exploiting the promising topological surface states of topological insulator materials requires careful device engineering and improved materials quality. For instance, the introduction of a…
Understanding the atomic-scale interaction mechanism of CO$_2$ and H$_2$O on TiO$_2$ surface is crucial to establish a correlation between the catalytic efficiency with its exposed facet. Here, with the aid of a three-state model, nudged…
Microdispersed photocatalysts based on titanium dioxide (TiO2) in the form of hollow core-shell microspheres (microcapsules) with mesoporous structure are widely demanded in modern critical technologies related to the catalysis of various…
The availability of low-index rutile TiO2 single crystal substrates with atomically flat surfaces is essential for enabling epitaxial growth of rutile transition metal oxide films. The high surface energy of the rutile (001) surface often…
The design and fabrication of a metal-dielectric-metal absorber that achieves strong absorption from the ultraviolet (UV) to the near-infrared (near-IR) spectrum are presented. The proposed nanostructure consists of a periodic titanium (Ti)…
Surface fluorination of TiO$_2$ (F-TiO$_2$) has complicate photocatalytic behavior in degradation of organic compounds. This work attempts to establish an elegant scenario based on the band model to understand this behavior. Density…
We propose a systematic approach to obtain various forms of insulating titanium oxynitrides Ti$_{n}$N$_{2}$O$_{2n-3}$ and we conduct a detailed study on its $n=2$ case, Ti$_{2}$N$_{2}$O. We study the energetics and the electronic structures…
The study proposes to use the photon trapping micro-structures to enhance quantum efficiency of the mid infrared photodetectors. The nanostructure that is consist of micro holes reduces reflection and bends the near normally incident light…
Nanostructured metal oxides, such as Cu2O, CeO2, {\alpha}-Fe2O3, and TiO2 can efficiently mediate photocatalysis for solar-to-chemical energy conversion and pollution remediation. In this contribution, we report a novel approach, dielectric…
We perform first-principles calculations to investigate the band structure, density of states, optical absorption, and the imaginary part of dielectric function of Cu, Ag, and Au-doped anatase TiO2 in 72 atoms systems. The electronic…
A novel design has been proposed for a facile and rapid build-up of highly tailorable nanostructured multishells on metal oxide particles (graphene/TiOx@TiO2) under a dry inert atmosphere to maximize the visible-light photocatalytic…
Effect of uncompensated Ga-V co-doping on structural phase transition, grain growth process and optical properties of TiO2 is reported here. Inhibition of phase transition due to co-doping is confirmed by X-ray diffraction measurement.…
Photocatalytic nitrogen fixation is an important pathway for carbon neutralization and sustainable development. Inspired by nitrogenase, the participation of molybdenum can effectively activate nitrogen. A novel Ti/Mo composites…
CO2 chemisorption on SrTiO3(001) surfaces is studied using ab initio calculations in order to establish new chemical sensing mechanisms. We find that CO2 adsorption opens the material band gap, however, while the adsorption on the…