Related papers: Black and White Anatase, Rutile and Mixed Forms: B…
The adsorption of two different organic molecules cyanidin glucoside (C$_{21}$O$_{11}$H$_{20}$) and TA-St-CA on anatase (101) and (001) nanowires have been investigated using the standard and the range separated hybrid density functional…
Here, we design a novel class of Janus structures PbXY(X,Y = F, Cl, Br, I) and propose it for the solar mediated photocatalytic water splitting hydrogen production as well as for the photovoltaic solarcell applications. Charge analysis…
An accurate experimental determination of electronic structure in semi-conductors nanopowders is a challenging task. We propose here to combine UPS and UV-Vis spectroscopies in order to get the full description of electronic bands alignment…
An ultraviolet (UV) photodetector employing the two-dimensional electron gas (2DEG) formed at the AlGaN/GaN interface as an interdigitated transducer (IDT) is characterized under optical stimulus. The 2DEG-IDT photodetector exhibits a…
Recently, topological quantum materials have emerged as a promising electrocatalyst for hydrogen evolution reaction (HER). However, most of their performance largely lags behind noble metals such as benchmark platinum (Pt). In this work, a…
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…
Metal sulfides are emerging as an important class of materials for photocatalytic applications, because of their high photo responsive nature in the wide visible light range. CdS in this class of materials, have a direct band gap of 2.4 eV,…
Semiconductor photocatalysis offers a sustainable route for converting solar energy into chemical energy, enabling the production of clean fuels and valuable chemical products. To this aim, we explore van der Waals heterostructures made up…
The wealth of properties of titanium dioxide relies on its various polymorphs and on their mixtures coupled with a sensitivity to crystallographic orientations. It is therefore pivotal to set out methods that allow surface structural…
In the present work, a simple strategy is used to thermally oxidize TiN nanopowder (ca. 20 nm) to an anatase phase of a TiO2:Ti3+:N compound. In contrast to the rutile phase of such a compound this photocatalyst provides photocatalytic…
Nanostructured TiO2 thin films were prepared by pulsed laser deposition (PLD) on indium doped tin oxide (ITO) substrates. Results from X-ray photoelectron spectroscopy (XPS) show that Ti 2p core level peaks shift toward the lower binding…
Semiconductor heterostructures capable of separating photogenerated electrons and holes have a wide range of optoelectronic applications, including photodetectors, solar cells, and photocatalysts. ${\beta}$-Ga$_2$O$_3$ and rutile GeO$_2$…
Photocatalytic water splitting is a promising strategy for large-scale clean energy production. However, efficient and low-cost solid-state photocatalysts are still lacking. We present here first-principles calculations to investigate the…
Titanium dioxide (TiO2) is a wide band gap semiconducting material which is promising for photocatalysis. Here we present first-principles calculations to study the pressure dependence of structural and electronic properties of two TiO2…
Synthesis of ammonia through photo- and electrocatalysis is a rapidly growing field. Titania-based catalysts are widely reported for photocatalytic ammonia synthesis and have also been suggested as electrocatalysts. The addition of…
Reduced titanium dioxide has recently attracted large attention, particularly for its unique co-catalyst-free H$_2$ heterogeneous photocatalytic application. The enhanced photocatalytic activity of the reduced TiO$_2$ was previously…
Water splitting through efficient catalysts represents an ultimate solution for carbon neutrality within 40 years. To achieve this goal, amorphous photocatalysts are noted for their promising performances. Among them, the best known is…
Two-dimensional (2D) bismuth (Bi) layer, known as bismuthene, exhibits $Z2$ topological bulk states due to large spin-orbit coupling that inverts the bands. Using the tight-binding method, we calculate the band structure of buckled…
A combination of Scanning Tunneling Microscopy/Spectroscopy and Density Functional Theory (DFT+U) is used to characterize excess electrons in TiO$_2$ rutile and anatase, two prototypical materials with identical chemical composition but…
Two-dimensional (2D) transition metal dinitride (HfN2) has been studied for their optoelectronic, piezoelectric, and thermoelectric properties. Both monolayer and bilayer of HfN2 were studied using density functional theory (DFT) and…