Related papers: Electronic structure and enhanced visible light ab…
We propose an alternative structure of TiO2 anatase that has a higher energy oxygen p-like valence band maximum than the pristine TiO2 anatase and thus has a much better alignment with the water splitting levels. This alternative structure…
The electronic structure and the anisotropy of the Al - N {\pi} and {\sigma} chemical bonding of wurtzite AlN has been investigated by bulk-sensitive total fluorescence yield absorption and soft x-ray emission spectroscopies. The measured N…
Ab-initio, self-consistent electronic energy bands of rutile TiO2 are reported within the local density functional approximation (LDA). Our first principle, non-relativistic and ground state calculations employed a local density functional…
The quasiparticle electronic structure and optical excitation of anatase TiO$_2$ is determined within the framework of many-body perturbation theory (MBPT) by combining the $G_0W_0$ method and the Bethe-Salpeter Equation (BSE). A modified…
Results of first principles augmented spherical wave electronic structure calculations for niobium dioxide are presented. Both metallic rutile and insulating low-temperature NbO2, which crystallizes in a distorted rutile structure, are…
Nb3O2(OH) has emerged as a highly attractive photocatalyst based on its chemical stability, energetic band positions, and large active lattice sites. Compared to other various photocatalytic semiconductors, it can be synthesized easily.…
We report a femtosecond mid-infrared study of the broadband low-energy response of individually separated (6,5) and (7,5) single-walled carbon nanotubes. Strong photoinduced absorption is observed around 200 meV, whose transition energy,…
In this paper, we report on the co-doping nitrogen and sulfur has been achieved in the TiO2 nanotube array films by treatment with thiourea and calcination under vacuum at 500 {\deg}C for 3 h. The samples were characterized by scanning…
Femtosecond high-order harmonic transient absorption spectroscopy is used to observe electromagnetically induced transparency-like behavior as well as induced absorption in the extreme ultraviolet by laser dressing of the He 2s2p (1Po) and…
In two-dimensional materials research, oxidation is usually considered as a common source for the degradation of electronic and optoelectronic devices or even device failure. However, in some cases a controlled oxidation can open the…
In this study, we systematically study on crystal and electronic structures and optical absorption properties of perfect monolayer MoS2 (M), M with S vacancy (M@SV), M with N doping at S site (M@ND) and M with both S vacancy and N doping at…
We study the surface and bulk electronic structure of the room-temperature ferromagnet Co:TiO2 anatase films using soft and hard x-ray photoemission spectroscopy with probe sensitivities of ~1 nm and ~10 nm, respectively. We obtain direct…
Benzobisthiadiazoles (BBTs) are promising organic semiconductors for applications in field effect transistors and solar cells, since they possess a strong electron-accepting character. Thereby the electronic structure of organic/metal…
First-principles density functional theory calculations were carried out to determine the low energy geometries of anatase TiO$_2$(001) with Pt implants in the sublayers as substitutional and interstitial impurities as well as on the…
In this paper, I demonstrate a density functional theory plus dynamical mean field theory study on the electronic properties of doped $TiO_2$ rutile as well as another tetragonal phase anatase with oxygen vacancy. The density of states and…
Dilute nitride bismide GaNBiAs is a potential semiconductor alloy for near- and mid-infrared applications, particularly in 1.55 $\mu$m optical communication systems. Incorporating dilute amounts of Bismuth (Bi) into GaAs reduces the…
The urgent need to mitigate rising atmospheric CO2 levels motivates the search for stable, efficient, and tunable adsorbent materials. In this study, we employ first-principles density functional theory to investigate the adsorption of CO2…
Cobalt and manganese ions are implanted into SiO$_2$ over a wide range of concentrations. For low concentrations, the Co atoms occupy interstitial locations, coordinated with oxygen, while metallic Co clusters form at higher implantation…
The electronic structure of BaTi2As2O, a parent compound of the newly discovered titanium-based oxypnictide superconductors, is studied by angle-resolved photoemission spectroscopy. The electronic structure shows multi-orbital nature and…
The electronic band structure of Ga(PAsN) with a few percent of nitrogen is calculated in the whole composition of Ga(PAs) host using the state-of-the-art density functional methods including the modified Becke-Johnson functional to…