Related papers: Dramatic enhancement of visible-light absorption i…
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…
Beyond-diffraction-limit optical absorption spectroscopy provides profound information on the graded band structures of composition-spread and stacked two-dimensional materials, in which direct/indirect bandgap, interlayer coupling,…
Using the hybrid density functional theory and \textit{ab initio} atomistic thermodynamics, we report monodoping of non-metal (N) or metal (Mn) in SrTiO$_3$ can induce visible light absorption, but none of them are suitable to ameliorate…
The effects of 200-MeV Ag^{+15} ion irradiation on the optical properties of TiO_{2} and SnO_{2} thin films prepared by using the RF magnetron sputtering technique were investigated. These films were characterized by using UV-vis…
Rational combination of plasmonic and all-dielectric concepts within unique hybrid nanomaterials provides promising route toward devices with ultimate performance and extended modalities. However, spectral matching of plasmonic and Mie-type…
Together with the 74 lines belonging to (0,9,0)-(0,0,0) band, the high-resolution absorption spectrum of H2O+ was observed in the visible region of 16680 -17300 (cm-1) using optical heterodyne magnetic rotation enhanced velocity modulation…
Textured VO2(011) microcrystals are grown in the monoclinic, M1 phase which undergo a reversible first order semiconductor to metal transition (SMT) accompanied by a structural phase transition to rutile tetragonal, R phase. Around the…
Hybridisation is a powerful strategy towards the next generation of multifunctional materials for environmental and sustainable energy applications. Here, we report a new inorganic nanocarbon hybrid material prepared with atomically…
We systematically investigated native defects and reconstructions of TiO2 anatase (101) using USPEX and VASP codes. For lightly reduced samples, the coverage of O vacancies at surface depends on its concentration in bulk, while Ti…
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.…
Molybdenum and nitrogen co-doped $TiO_2$ nanotube arrays (TNAs) were prepared by anodizing in association with hydrothermal treatment. As-prepared Mo and N co-doped TNAs were characterized by field emission scanning electron microscopy,…
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…
We have investigated the optical properties of thin films of topological insulators Bi$_{2}$Te$_{3}$, Bi$_{2}$Se$_{3}$ and their alloys Bi$_2$(Te$_{1-x}$Se$_x$)$_3$ on BaF$_{2}$ substrates by a combination of infrared ellipsometry and…
The electronic, thermal and optical properties of a monolayer BeO with Boron (B) and Nitrogen (N) co-dopant atoms are studied by means of a density functional theory computation. Our calculations reveal that BeO with BN-codopant atoms can…
In this work, the electronic and optical properties of a Nitrogen (N) or a Boron (B) doped BeO monolayer are investigated in the framework of density functional theory. It is known that the band gap of a BeO monolayer is large leading to…
First principles calculations through density functional theory (DFT)+$U$ method were performed to assess the effect of Li interstitial doping on the optoelectronic properties of NiO and of cubic, hexagonal, and monoclinic WO$_3$. The…
The oxide-metal-oxide architecture is a promising approach for the development of the high-performance indium-free transparent electrode (TE), which is a key component of various optoelectronic applications such as solar cells, organic…
We demonstrate spatial modification of the optical properties of thin-film metal oxides, zinc oxide and vanadium dioxide as representatives, using a commercial focused ion beam (FIB) system. Using a Ga+ FIB and thermal annealing, we…
Close inspection of the pre-edge in oxygen near-edge x-ray absorption fine structure spectra of single step, gas phase synthesized titanium oxynitride photocatalysts with 20 nm particle size reveals an additional eg resonance in the VB that…
We fabricated ferroelectric Bi4Ti3O12 (BiT) single crystalline thin films site-specifically substituted with LaTMO3 (TM = Al, Ti, V, Cr, Mn, Co, and Ni) on SrTiO3 substrates by pulsed laser epitaxy. When transition metals are incorporated…