相关论文: Disorder-induced electron and hole trapping in amo…
We use first-principles computational methods to examine hole trapping in organic molecular crystals. We present a computational scheme based on the tuning of the fraction of exact exchange in hybrid density functional theory to eliminate…
Oxygen vacancies created in anatase TiO2 by UV photons (80 - 130 eV) provide an effective electron-doping mechanism and induce a hitherto unobserved dispersive metallic state. Angle resolved photoemission (ARPES) reveals that the…
Lithium titanium oxide Li$_4$Ti$_5$O$_{12}$ (LTO) is an intriguing anode material promising particularly long lived batteries, due to its remarkable phase stability during (dis)charging of the cell. However, its usage is limited by its low…
In this work, electronic structure of several doped TiO$_2$ anatase systems is computed using DFT+$U$. Effective masses of charge carriers are also computed to quantify how the dopant atoms perturb the bands of the host anatase material.…
We have used density functional theory calculations based on the projector augmented wave method to investigate the electronic structure of Au-incorporated anatase TiO$_2$(001) surface. Due to the coordination with several level oxygens, Au…
Choice of material is ubiquitous in integrated photonics to design device properties, whereas changing material composition is much less common. With phase matching as an additional objective, constraints in depositing and patterning thin…
TiO$_{2-\delta}$ films were deposited on (100) Lanthanum aluminates LaAlO$_{3}$ substrates at a very low oxygen chamber pressure $P\approx 0.3$ mtorr employing a pulsed laser ablation deposition technique. In previous work, it was…
Under varying growth and device processing conditions, ultrabroadband photoconduction (UBPC) reveals strongly evolving trends in the defect density of states (DoS) for amorphous oxide semiconductor thin-film transistors (TFTs). Spanning the…
The atomic and electronic structure of a set of proposed thin (1.6 nm in diameter) silicon/silica quantum nanodots and nanowires with narrow interface, as well as parent metastable silicon structures (1.2 nm in diameter), was studied in…
Hafnium dioxide, also known as hafnia, is an extremely sought-after material in opto- and nanoelectronics for creating optical coatings and various functional media to have stable performance characteristics under varying thermal operating…
Functionalized TiO2 nanoparticles with intense fluorescent dyes is a promising tool for several technological applications ranging from photochemistry, photocatalysis, photovoltaics, photodynamic therapy or bioimaging. Here, we present the…
Due to the presence of strong static correlation effects and noncovalent interactions, accurate prediction of the electronic and hydrogen storage properties of Li-adsorbed acenes with n linearly fused benzene rings (n = 3 - 8) has been very…
We present the results of XPS measurements (core levels and valence bands) of solution processed TiOx thin films prepared from titanium butoxide (C16H36O4Ti) diluted in isopropanol which is a common sol-gel route for fabricating TiOx…
In this work we study the electronic structure and magnetism of a TiO2 film grown on another non-magnetic oxide such as a LaAlO3 (001) substrate, concentrating on the role played by structural relaxation and oxygen vacancies. Using Density…
Titanium nitride halides, TiNX (X = F, Cl, Br, I) in the {\alpha}-phase (orthorhombic) are exciting quasi two-dimensional (2D) electronic systems exhibiting a fascinating series of electronic ground states under different conditions.…
Interfacial polarization-charge accumulation at the heterointerface-is a well-established tool in semiconductors, but its influence in metals remains unexplored. Here, we demonstrate that interfacial polarization can robustly modulate…
We deposited Ag_2O films in PLD system on glass substrate for a fixed partial oxygen gas pressure (70 mili Torr) with the variation of laser energy from 75 to 215 mJ/Pulse. The XRD patterns confirm that the films have well crystallinity and…
We report optical spectroscopic measurements on electron- and hole-doped BaFe2As2. We show that the compounds in the normal state are not simple metals. The optical conductivity spectra contain, in addition to the free carrier response at…
We study the electronic and magnetic structure of carbon and nitrogen impurities and interstitials in rutile TiO${_2}$. To this end we perform \textit{ab-initio} calculations of a 48-atom supercell employing the VASP code. In order to…
The hole-doped NdNiO$_2$ layer deposited on the SrTiO$_{3}$ surface exhibits unconventional superconductivity. Here, we present a systematic study of the electronic and magnetic properties of the NdNiO$_2$ superconductor using the density…