Related papers: Experimental and Computational Studies of the Opti…
Ga$_2$O$_3$ and (Al$_x$Ga$_{1-x}$)$_2$O$_3$ alloys are promising materials for solar-blind UV photodetectors and high-power transistors. Basic key parameters in the device design, such as band gap variation with alloy composition and band…
One of the most active research areas in the world is the search for effective materials for use in the fields of optoelectronics and photovoltaics. The potential of materials like ATiO3 (A=Ti,Sr) is yet largely untapped. Ab initio studies…
Bismuth vanadate (BiVO4) has recently been under focus for its potential use in photocatalysis thanks to its well-suited absorption edge in the visible light range. Here, we characterize the optical absorption of a BiVO4 single crystal as a…
In this work, using the DFT and TDDFT, we have theoretically studied the electronic and optical properties of the two recently synthesized coadsorbents Y1 and Y2, which were aimed to enhance the efficiency of the black dye-sensitized solar…
Based on the theory of the optical properties of fractal clusters, which is an operator-based modification of the coupled-dipole method, an alternate solution is proposed for the problem of adequately describing the evolution of optical…
Solid solutions of perovskite oxides (KNbO3)1-x+(La2NiMnO6)x (x=0, 0.1, 0.2 and 0.3) with a variation of band gap (1.33-3.6 eV) have been introduced as a promising photovoltaic absorber. The structural characterization of the prepared…
Hydroxylation of the rutile TiO$_2$ (110) surface has attracted much attention as the excess unpaired electrons introduced by hydroxyls play a critical role in surface chemistry and photocatalysis process of this material. In this work,…
We report the synthesis of alpha-Fe1.4Ga0.6O3 compound and present its structural phase stability and interesting magnetic, dielectric and photo-absorption properties. In our work Ga doped alpha-Fe2O3 samples are well stabilized in alpha…
UV ice photodesorption is an important non-thermal desorption pathway in many interstellar environments that has been invoked to explain observations of cold molecules in disks, clouds and cloud cores. Systematic laboratory studies of the…
Photoemission spectroscopy is used to investigate the electronic structure of the newly discovered iron-based superconductors LaFeAsO_{1-x}F_x and LaFePO_{1-x}F_x. Line shapes of the Fe 2p core-level spectra suggest an itinerant character…
This study presents a comprehensive numerical analysis of a quantum-dot-engineered heterostructure, PbS:$Yb^{3+},Er^{3+}$/CuBiO, optimized for water splitting applications. Using density functional theory (DFT) coupled with machine…
TiO2 is a wide band-gap semiconductor that has been intensively investigated for photocatalysis and water-spiting. However, weak light absorption in the visible region of the spectrum poses stringent limitation to its practical application.…
Photocatalytic water splitting represents a very promising but at the same time very challenging contribution to a clean and renewable route to produce hydrogen fuel. Developing efficient and cost-effective photocatalysts for water…
We explore the combined impact of sulfur vacancies and electronic interactions on the optical properties of monolayer MoS$_2$. First, we present a generalized Anderson-Hubbard Hamiltonian that accounts for both randomly distributed sulfur…
New generation concentrated solar power (CSP) plants require new solar receiver materials with selective optical properties and excellent corrosion resistance against molten salts. MAX phases are promising materials for CSP applications due…
$CuGa_3Se_5$ is a promising candidate material with wide band gap for top cells in tandem photovoltaic (PV) and photoelectrochemical (PEC) devices. However, traditional CdS contact layers used with other chalcopyrite absorbers are not…
A longstanding problem in astrochemistry is how molecules can be maintained in the gas phase in dense inter- and circumstellar regions. Photodesorption is a non-thermal desorption mechanism, which may explain the small amounts of observed…
The adsorption of CO molecules at the Ca3Ru2O7(001) surface was studied using low-temperature scanning tunneling microscopy (STM) and density functional theory (DFT). Ca3Ru2O7 can be easily cleaved along the (001) plane, yielding a smooth,…
We use hybrid functionals and restricted self-consistent GW, state-of-the-art theoretical approaches for quasiparticle band structures, to study the electronic states of delafossite Cu(Al,In)O$_2$, the first p-type and bipolar transparent…
Converting CO$_2$ to useful compounds through the solar photocatalytic reduction has been one of the most promising strategies for artificial carbon recycling. The highly relevant photocatalytic substrate for CO$_2$ conversion has been the…