相关论文: Influences of stoichiometry deviations on geometry…
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…
The electronic properties of quasi-one-dimensional anatase TiO2 nanostructures, in the form of thin nanowires having (101) and (001) facets, have been systematically investigated using the standard, hybrid density functional and…
We report the existence of metallic two-dimensional electron gases (2DEGs) at the (001) and (101) surfaces of bulk-insulating TiO2 anatase due to local chemical doping by oxygen vacancies in the near-surface region. Using angle-resolved…
Anatase TiO2 is an indirect band-gap material with large degree of sub-stoichiometry, selective excitation of its native defect reveals polychromatic emission in blue, green and red spectral regions due to self trapped excitons and…
Ga2SeTe2 belongs to a family of materials with large intrinsic vacancy concentrations that are being actively studied due to their potential for diverse applications that include thermoelectrics and phase-change memory. In this article, the…
Titanium dioxide is one of the most widely investigated oxides. This is due to its broad range of applications, from catalysis to photocatalysis to photovoltaics. Despite this large interest, many of its bulk properties have been sparsely…
In this work an overall electronic structure including the position and formation energies of various intrinsic defects are computed for anatase using Density Functional Theory aided by Hubbard correction (DFT+U). The intrinsic point…
Understanding the mechanism of the heterojunction is an important step towards controllable and tunable interfaces for photocatalytic and photovoltaic based devices. To this aim, we propose a thorough study of a double heterostructure…
We have used density functional theory calculations based on the projector augmented wave method to investigate the electronic structure of Au-incorporated anatase TiO$_2$(001) surface. Due to the coordination with several level oxygens, Au…
Photocatalysis, a promising solution for environmental challenges, relies on the generation and utilization of photogenerated charge carriers within photocatalysts. However, recombination of these carriers often limits efficiency.…
We present the GGA+U calculations to investigate the electronic structure and visible light absorption of the N, B-codoped anatase TiO2. The NsBi (substitutional N, interstitial B) codoped TiO2 produces significant Ti 3d and N 2p mid-gap…
The optical properties of thermally annealed TiO2 samples depend on their preparation process, and the TiO2 thin films usually exist in the form of anatase or rutile or the mixture of the two phases. The electronic structures and optical…
TiO$_2$ and SrTiO$_3$ are well known materials in the field of photocatalysis due to their exceptional electronic structure, high chemical stability, non-toxicity and low cost. However, owing to the wide band gap, these can be utilized only…
In the present work we investigate various optical properties (such as light absorption and reflectance) of anodic TiO2 nanotubes layers directly transferred as self-standing membranes onto quartz substrates. This allows investigation in a…
A combination of Photoemission, Atomic Force and Scanning Tunneling Microscopy/Spectroscopy measurements shows that excess electrons in TiO2 anatase (101) surface are trapped at step edges. Consequently, steps act as preferred adsorption…
A first-principles atomic orbital-based electronic structure method is used to investigate the low index surfaces of rutile Titanium Dioxide. The method is relatively cheap in computational terms, making it attractive for the study of oxide…
Engineering the electronic band structure of two-dimensional electron liquids (2DELs) confined at the surface or interface of transition metal oxides is key to unlocking their full potential. Here we describe a new approach to tailoring the…
Configuring TiO2 into bicontinuous mesostructures greatly improves its photocatalytic efficiency. This is often ascribed to the expanded surface area. Yet, whether mesostructuring modulates TiO2's electronic structure and how that…
Titanium dioxide materials have been studied intensively and extensively due to photocatalytic applications. A long-standing open question is the energy band alignment of rutile and anatase TiO2 phases, which can affect the photocatalytic…
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…