相关论文: Electronic structure and enhanced visible light ab…

Electronic structure and chemical bonding in TiX2 (X=S, Se, Te), TMxTiSe2 (TM=Cr, Mn, Cu) and CrxTi1-xSe2 were studied by x-ray resonance photoemission and absorption spectroscopy. These methods are detected to be strong sensitive to…

By means of first-principles density-functional theory (DFT) calculations, we perform a comparative analysis of the electronic and magnetic properties of transition metal-doped TiO$_2$. The electronic band gaps of Ti$_x$M$_{1-x}$O$_2$,…

A newly synthesized layered material C2N was investigated based on many- body perturbation theory using GW plus Bethe-Salpeter equation approach. The electronic band gap was determined to be ranging from 3.75 to 1.89 eV from monolayer to…

In this study, we employ first-principles density functional theory (DFT) calculations to investigate the electrochemical properties of Nb2C and Nb2CO2 MXenes as potential anode materials for sodium-ion (SIBs) and lithium-ion batteries…

We report a first-principles study on the geometric, electronic and magnetic properties of V-doped anatase TiO$_{2}$. The DFT+U (Hubbard coefficient) approach predicts semiconductor band structures for Ti$_{1-x}$V$_{x}$O$_{2}$ (x=6.25 and…

The efforts in the optimization of the physical and chemical properties related to the photocatalytic efficiency of TiO2 nanoparticles relies mainly on defect engineering strategies, been the structural and the doping the most common ones.…

Configuring TiO2 into bicontinuous mesostructures greatly improves its photocatalytic efficiency. This is often ascribed to the expanded surface area. Yet, whether mesostructuring modulates TiO2's electronic structure and how that…

Dye Sensitized Solar Cells (DSSCs) have recently regained attention for indoor light harvesting and powering wireless devices. Advantages such as cost-effectiveness, flexibility, wide angular response, and lightweight design have driven the…

Titanium dioxide is one of the most widely used wide bandgap materials. However, the TiO2 deposited on a substrate is not always transparent leading to a loss in efficiency of the device, especially, the photo response. Herein, we show that…

A topological insulator possesses a bulk energy gap splitting the lowest empty band from the highest occupied electronic band. The electronic states at the surface (or edge in two dimensions), on the other hand, of a topological insulator…

Anatase TiO2 (a-TiO2) exhibits a strong X-ray absorption linear dichroism with the X-ray incidence angle in the pre-edge, the XANES and the EXAFS at the titanium K-edge. In the pre-edge region the behaviour of the A1-A3 and B peaks,…

Titanium dioxide (TiO$_2$) has rich physical properties with potential implications in both fundamental physics and new applications. Up-to-date, the main focus of applied research is to tune its optical properties, which is usually done…

BaTiO3 is typically a strong n-type material with tuneable optoelectronic properties via doping and controlling the synthesis conditions. It has a wide band gap that can only harness the ultraviolet region of the solar spectrum. Despite…

Bridged triarylamines, so-called N-heterotriangulenes (N-HTAs) are promising organic semiconductors for applications in optoelectronic devices. Thereby the electronic structure at organic/metal interfaces and within thin films as well as…

The electronic structures of epitaxially grown films of Ti3AlC2, Ti3SiC2 and Ti3GeC2 have been investigated by bulk-sensitive soft X-ray emission spectroscopy. The measured high-resolution Ti L, C K, Al L, Si L and Ge M emission spectra are…

We present a unified ab-initio study of electronic and optical properties of TiO2 rutile and anatase phases, with a combination of Density Functional Theory and Many Body Perturbation Theory techniques. The consistent treatment of…

We have investigated electronic structures of a room temperature diluted magnetic semiconductor : Co-doped anatase $\rm TiO_{2}$. We have obtained the half-metallic ground state in the local-spin-density approximation(LSDA) but the…

We have investigated the electronic, vibrational, optical, thermal and piezoelectric properties of LiNbO$_3$, LiTaO$_3$ and Li$_2$NbTaO$_6$ using the first-principles calculation based on the density functional theory. It also shows…

From DFT based calculations establishing energy-volume equations of state and electron localization mapping, the electronic structure and crystal chemistry changes from Sn2TiO4 to Sn2TiO6 by oxidation are rationalized; the key effect being…

A combined approach of first-principles density-functional calculations and the systematic cluster-expansion scheme is presented. The dipole, quadrupole, and Coulomb matrix elements obtained from ab initio calculations are used as an input…