Related papers: Role of Defects in Photocatalytic Water Splitting:…
Using density-functional theory calculations within the generalized gradient corrected approximation, the models that nonmetallic impurities X substituted for O or Ti sites in anatase TiO2 were investigated. The conclusion of the valence…
Donor-$\pi$-acceptor (D-$\pi$-A) functionalization of MOF linkers can enhance visible-light photocatalytic activity, yet the mechanisms responsible for these effects remain unclear. Here we combine EPR spectroscopy, transient…
A well-established procedure for the photoelectrochemical (PEC) splitting of water relies on using porous electrodes of WO3 sensitized with BiVO4 as a visible scavenger photoanode semiconductor. In this work, we propose an evolved…
We studied the electronic and atomic structures of anatase TiO2 codoped with Cr and N using hybrid density functional theory calculations. Nonlocal screened Hartree-Fock exchange energy is partially mixed with traditional semilocal exchange…
We adapt the computational hydrogen electrode approach to explicitly account for photo-generated charges and use it to computationally screen for viable catalyst/co-catalyst combinations for photo-catalytic water splitting. The hole energy…
In this work we have employed density-functional theory with hybrid functionals to investigate the atomic and electronic structure of bare and hydrogenated Mn doped ZnO nanowires with small diameter. We determine changes in magnetic and…
Self-organized V-N co-doped TiO2 nanotube arrays (TNAs) with various doping amount were synthesized by anodizing in association with hydrothermal treatment. Impacts of V-N co-doping on the morphologies, phase structures, and…
Among the wide bandgap semiconductors, TiO$_{2}$ is the highly stable and cost-efficient semiconductor used for the different photocatalysis processes like water splitting, chemical waste degradation, anti-micro bacterial activities, and…
Eutectic NiTiO$_3$-TiO$_2$ samples and their H$_2$ reduced Ni-TiO$_2$ samples, where high aspect ratio TiO$_2$ nanostructures are axially decorated with nodular Ni globules, are thoroughly explored to understand their effect in…
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…
In this work, second-generation Car-Parrinello-based QM/MM molecular dynamics simulations of small nanoparticles of NbP, NbAs, TaAs and 1T-TaS$_2$ in water are presented. The first three materials are topological Weyl semimetals, which were…
Optical anisotropy is a key property for numerous photonic devices. However, bulk anisotropic materials suitable for such applications remain relatively scarse and are often challenging to synthesize as thin films. Additionally, the optical…
Transparent Fe1-xNixOOH overlayers (~2 nm thick) were deposited photoelectrochemically on (001) oriented heteroepitaxial Sn- and Zn-doped hematite (Fe2O3) thin film photoanodes. In both cases, the water photo-oxidation performance was…
Toxic-free metal halide perovskites have become forefront for commercialization of the perovskite solar cells and optoelectronic devices. In the present study, for the first time we show that particular metal doping in CsGeCl3 halide can…
Perovskite titanates such as SrTiO$_{3}$ (STO) exhibit a wide range of important functional properties, including high electron mobility, ferroelectricity, and excellent photocatalytic performance. The wide optical band gap of titanates…
Solar water splitting has received a lot of attention due to its high efficiency and clean energy production potential. Herein, based on the band alignment principle, the g-C3N4/TiO2-B(001) heterostructure is strategically designed, then a…
The understanding of depletion layers is of major importance to control the optical and electronic properties of metal oxide (MO) nanocrystals (NCs). Here, we show that depletion layer engineering is the main mechanism of photodoping of MO…
A simple refluxing wet-chemical approach is employed for fabricating In2S3/Pt-TiO2 heterogeneous catalysts for hydrogen generation under visible light irradiation. When the mass ratio between Pt-TiO2 and cubic-phased In2S3 (denoted as…
Sn$_{0.97-y}$Co$_{0.03}$Ni$_{y}$O$_{2}$ (0 $\leq y \leq$ 0.04) nanocrystals, with average crystallite size in the range of 7.3 nm ($y$=0.00) to 5.6 nm ($y$=0.04), have been synthesized using pH-controlled chemical co-precipitation…
We report systematic first-principles investigation of light-induced mechanical deformations in monodomain (PbTiO$_{3}$)$_{n}$/(SrTiO$_{3}$)$_{n}$ superlattices ($n=1-5$). We reveal that photostriction in these heterostructures…