相关论文: Using $G_0W_0$ Level Alignment to Identify Catecho…
Electronic properties and atomic structures of W, N, S, W/N, and W/S dopings of anatase TiO_2 have been systematically investigated using the density functional theory (DFT). The exchange and correlation effects have been treated with Heyd,…
Nanostructures of Titanium oxide (TiO2) are being studied for many promising applications, e.g., solar photovoltaics, solar water splitting for H2 fuel generation etc., due to their excellent photo-catalytic properties. We have synthesized…
Epitaxial SrTiO$_3$ (STO) on Si is nowadays the benchmark initial platform for the further addition of functional oxides on Si. Starting the growth of STO on a Sr-passivated Si substrate with 1/2 monolayer (ML) Sr coverage and a (1 $\times$…
Understanding the interaction of organic molecules with TiO2 surfaces is important for a wide range of technological applications. While density functional theory (DFT) calculations can provide valuable insight about these interactions,…
Fast-cooling after sintering or annealing of BiFeO3-BaTiO3 mixed oxide ceramics yields core-shell structures that give excellent functional properties, but their precise phase assemblage and nanostructure remains an open question. By…
A detailed reexamination of the (110) surface structure of rutile TiO2 has been carried out using first-principles total-energy methods. This investigation is in response to a recent high-precision LEED-IV measurement revealing certain…
The hybrid metal-dielectric nanostructures (HMDN) are promising candidates to address the ohmic loss by conventional nanostructures in photovoltaic applications by strong confinement and high scattering directivity. In this study, we…
The recently introduced synthetic chiral light [D. Ayuso et al, Nat. Photon. 13, 866-871 (2019)] has opened up new opportunities for ultrafast and highly efficient imaging and control of chiral matter. Here we show that the giant…
Despite the low elemental deuterium abundance in the Galaxy, enhanced molecular D/H ratios have been found in the environments of low-mass star forming regions, and in particular the Class 0 protostar IRAS 16293-2422. The CHESS (Chemical…
We studied LaAlO3/SrTiO3 interfaces for varying LaAlO3 thickness by core-level photoemission spectroscopy. In Ti 2p spectra for conducting "n-type" interfaces, Ti3+ signals appeared, which were absent for insulating "p-type" interfaces. The…
We relate the photochromic response of rare-earth oxy-hydride thin films (YHO, NdHO, GdHO and DyHO) synthesized by reactive magnetron sputtering to chemical composition. Depth profiles of the sample composition are extracted by a…
Interface dipole determines the electronic energy alignment in donor/acceptor interfaces and plays an important role in organic photovoltaics. Here we present a study combining first principles density functional theory (DFT) with…
A solar cell design using the combination of titanium dioxide and graphite as active photon absorbing materials were proposed. The titanium dioxide absorbs photons of nearly ultraviolet wavelengths to produce electron hole pairs, while…
The emergent superconductivity at the LaAlO3/KTaO3 interfaces exhibits a mysterious dependence on the KTaO3 crystallographic orientations. Here we show, by soft X-ray angle-resolved photoemission spectroscopy, that the interfacial…
The $\alpha$ polymorph of V$_2$O$_5$ is one of the few known cathodes capable of reversibly intercalating multivalent ions such as Mg, Ca, Zn and Al, but suffers from sluggish diffusion kinetics. The role of H$_2$O within the electrolyte…
We investigate the molecular acceptors 3,4,9,10-perylene-tetracarboxylic acid dianhydride (PTCDA), 2,3,5,6-tetra uoro-7,7,8,8-tetracyanoquinodimethane (F4TCNQ), and 4,5,9,10-pyrenetetraone (PYTON) on Ag(111) using densityfunctional theory.…
Finding novel atomically-thin heterostructures and understanding their characteristic properties are critical for developing better nanoscale optoelectronic devices. In this study, we investigate the electronic and optical properties of…
We fabricate photo-anodes by transferring anodic TiO2 nanotube membranes in tube-top-down configuration on FTO glass, and use them for constructing frontside illuminated dye-sensitized solar cells. Prior to solar cell construction, the…
In the present work, a light-controlled device cell is established based on the dye-sensitized solar cell using nanocrystalline TiO2 films. Voltage-current curves are characterized by three types of transport behaviors: linear increase,…
This work presents a first-principles study of the optoelectronic properties of vertically-stacked bilayer heterostructures composed of 2D transition-metal dichalcogenides (TMDs). The calculations are performed using the density-functional…