Related papers: Electronic structure and enhanced visible light ab…

CO2 chemisorption on SrTiO3(001) surfaces is studied using ab initio calculations in order to establish new chemical sensing mechanisms. We find that CO2 adsorption opens the material band gap, however, while the adsorption on the…

Modulating electronic structure of monolayer transition metal dichalcogenides (TMDCs) is important for many applications and doping is an effective way towards this goal, yet is challenging to control. Here we report the in-situ…

In this study, we systematically investigated the structural, mechanical, electronic and optical properties of Sn2Bi monolayer, a sheet experimentally synthesized recently [PRL, 121, 126801 (2018)] which has been hydrogenated (Sn2BiH2) to…

We study the hydrogen effect on the electronic, magnetic and optical properties of Cu$_2$O in presence of different dopants (Na, Li and Ti). The electronic properties calculations show that hydrogen changes the conductivity of Cu$_2$O from…

The stability, electronic structure, optical and thermoelectric properties of Te-doped BaTiO3 are investigated by first-principal calculation based on the density functional theory and Boltzmann transport theory implemented in WIEN2K and…

First principles calculations through density functional theory (DFT)+$U$ method were performed to assess the effect of Li interstitial doping on the optoelectronic properties of NiO and of cubic, hexagonal, and monoclinic WO$_3$. The…

Soft-X-ray emission and absorption spectroscopies with their elemental specificity are used to determine the local electronic structure of N atoms in Ga(In)AsN diluted semiconductor alloys (N concentrations about 3%) in view of applications…

In this study, the structural, electronic and optical properties of Pb doped rutile SnO$_2$ were investigated using the range separated hybrid exchange-correlation functional method. In the calculations, LDA functional was used instead of…

First-principles FLAPW-GGA band structure calculations were employed to examine the structural, electronic properties and the chemical bonding picture for four ZrCuSiAs-like Th-based quaternary pnictide oxides ThCuPO, ThCuAsO, ThAgPO, and…

Two-dimensional (2D) metal halides have received more attention because of their electronic and optoelectronic properties. Recently, researchers are interested to investigate the thermoelectric properties of metal halide monolayers because…

We report on the electrical properties of polycrystalline NbO2 thin film vertical devices grown on TiN coated SiO2/Si substrates using pulsed laser deposition. First, we analyzed the thickness and contact size dependences of threshold…

In this letter, we propose that the narrowband photodetection can be realized in the skin layer of semiconductors with the spatially separated photo-excited carriers from the nanoscale heterolattice electronic transitions (NanoHLETs). The…

We employ {\it{ab-initio}} calculations to investigate the charge density waves in single-layer NbSe$_2$, and we explore how they are affected by transition metal atoms. Our calculations reproduce the observed orthorhombic phase in…

Optically bistable materials respond to a single input with two possible optical outputs, contingent upon excitation history. Such materials would be ideal for optical switching and memory, yet limited understanding of intrinsic optical…

TiO2 with super narrow bandgap (1.1 eV~) are successfully synthesized via a facile and novel one-step single-mode magnetic microwave induced plasma treatment. The selectively surface Ti3+-doping on obtained TiO2 as trapping centers which…

Sub-wavelength laser induced periodic surface structures (LIPSS-Sticks) created by ultrashort pulsed laser irradiation on the surface of titanium are used for the first time to template the electrochemical growth of titanium dioxide…

The photonic modes mediated absorption dynamics at femtosecond time scales along with the control of spontaneous emission tunability are investigated all-dielectric optical microcavity having BaTiO3 (BTO) as defect layer. The…

Topological insulators (TIs) have attracted much attention due to their spin-polarized surface and edge states, whose origin in symmetry gives them intriguing quantum-mechanical properties. Robust control over the chemical potential of TI…

Rare earth doping is an effective way to convert chemically stable oxides into multifunctional materials with coupled electronic, optical, and magnetic properties. We present first principles calculations of pristine and Tm3+ doped Ca2SnO4…

The electronic structure of LiNiO$_2$, a promising Li-ion battery cathode material, has remained a challenge to understand due to its highly covalent yet correlated nature. Here we elucidate the electronic structure in LiNiO$_2$ and the…