Search results for "Band gap"
showing 10 items of 563 documents
Ultra-Wide Band Gap in Two-Dimensional Phononic Crystal with Combined Convex and Concave Holes
2017
A phononic crystal with an ultra‐wide band gap is proposed, whose unit cell consists of a cross‐like concave hole in the center and four square convex holes at the corners. The dispersion relations, modal kinetic energy ratio, and eigenmodes at edges of the band gaps are investigated by using the finite element method. The influence of the geometrical parameters of the convex and concave holes on the band gaps is further analyzed. After optimization, an ultra‐wide band gap with gap‐to‐midgap ratio of 156.0% is achieved, with the filling fraction keeping a relative small value. Numerical results illustrate that the combination of convex and concave holes is a practicable direction for struct…
Tuning the electronic and magnetic properties of 2D g-GaN by H adsorption: An ab-initio study
2019
Abstract We have theoretically studied the structural, electronic and magnetic properties of the hydrogen adsorption on a honeycomb gallium-nitride two-dimensional monolayer (2D g-GaN). Results indicate that the band gap energy can be systematically tuned by the hydrogen coverage on the 2D g-GaN in the diluted limit. In addition, a total magnetic moment can be induced in the 2D g-GaN by hydrogen adsorption due to s-p interaction and band structure effects. Although hydrogen adsorption on top of nitrogen atoms shows the most stable energy in the 2D g-GaN, the most stable ferromagnetism -with a nonzero magnetic moment-is obtained when hydrogen is adsorbed on top of Ga atoms. These results ind…
Outstanding nonlinear optical properties of methylammonium- and Cs-PbX3 (X = Br, I, and Br–I) perovskites: Polycrystalline thin films and nanoparticl…
2019
Metal Halide Perovskites (MHPs) have arisen as promising materials to construct cost-effective photovoltaic and light emission devices. The study of nonlinear optical properties of MHPs is necessary to get similar success in nonlinear photonic devices, which is practically absent in the literature. The determination of the third order nonlinear coefficients is typically done by the Z-scan technique, which is limited by the scattering of polycrystalline thin films. In this work, we have studied nonlinear optical properties of polycrystalline CH3NH3PbX3 (MAPbX3) thin films and colloidal CsPbX3 nanoparticles with three different bandgaps (X3 = I3, Br3, and Br1.5I1.5). Their bright generation o…
Rhodamine (B) photocatalysis under solar light on high crystalline ZnO films grown by home-made DC sputtering
2018
Abstract ZnO thin films were deposited by home-made DC sputtering of zinc target under mixed gases (Argon, Oxygen) plasma on glass substrates. Films were deposited by varying oxygen partial pressure (PO2) from 0.09 to 1.3 mbar in the deposition chamber, at a fixed substrate temperature of 100 °C. The samples were characterized by photoluminescence (PL), X-ray diffraction (XRD), optical transmissions (UV–vis), scanning electron microscopy (SEM) and electrical (Hall effect) measurements. The results indicate that by varying the oxygen pressure in the deposition chamber, the films show a precise and well defined photoluminescence emissions for each range of pressure covering almost the entire …
Rock-salt CdZnO as a transparent conductive oxide
2018
Transparent conducting oxides (TCOs) are widely used in applications from solar cells to light emitting diodes. Here, we show that the metal organic chemical vapor deposition (MOCVD)-grown, rock-salt CdZnO ternary, has excellent potential as a TCO. To assess this compound, we use a combination of infrared reflectance and ultraviolet-visible absorption spectroscopies, together with Hall effect, to determine its optical and electrical transport characteristics. It is found that the incorporation of Zn produces an increment of the electron concentration and mobility, yielding lower resistivities than those of CdO, with a minimum of 1.96 × 10 − 4 Ω · cm for a Zn content of 10%. Moreover, due to…
High pressure theoretical and experimental analysis of the bandgap of BaMoO4, PbMoO4, and CdMoO4
2019
We have investigated the origin of the bandgap of BaMoO4, PbMoO4, and CdMoO4 crystals on the basis of optical absorption spectroscopy experiments and ab initio electronic band structure, density of states, and electronic localization function calculations under high pressure. Our study provides an accurate determination of the bandgaps Eg and their pressure derivatives d E g / dP for BaMoO4 (4.43 eV, −4.4 meV/GPa), PbMoO4 (3.45 eV, −53.8 meV/GPa), and CdMoO4 (3.71 eV, −3.3 meV/GPa). The absorption edges were fitted with the Urbach exponential model which we demonstrate to be the most appropriate for thick crystals with direct bandgaps. So far, the narrowing of the bandgap of distinct PbMoO4…
Ab initio calculations of the electronic structure for Mn2+-doped YAlO3 crystals
2020
The electronic structure of Mn2+ ion substituted for the host Y atom in orthorhombic bulk YAlO3 crystals has been calculated by means of hybrid exchange-correlation functional HSE within density functional theory. The supercell approach has been used to simulate in Pbnm YAlO3 crystal the point defects, Mn-dopant and compensated the F+ center (oxygen vacancy with one trapped electron), to make unit cell neutral. Large 2 × 2 × 2 supercells of 160 atoms allow us to simulate substitutional point defect with concentration of about 3%. Mn2+ ions substituting for host Y form covalent Mn–O bonds, in opposite to the mostly ionic Y–O bond. The F center inserted to compensate the Mn2+ dopant in YAlO3 …
Half-Heusler compounds: novel materials for energy and spintronic applications
2012
Half-Heusler compounds are an impressive class of materials with a huge potential for different applications such as future energy applications and for spintronics. The semiconducting Heusler compounds can be identified by the number of valence electrons. The band gap can be tuned between 0 and 4 eV by the electronegativity difference of the constituents. Magnetism can be introduced in these compounds by using rare-earth elements, manganese or ‘electron’ doping. Thus, there is a great interest in the fields of thermoelectrics, solar cells and diluted magnetic semiconductors. The combination of different properties such as superconductivity and topological edge states leads to new multifunct…
Band gap of corundumlike α−Ga2O3 determined by absorption and ellipsometry
2017
The electronic structure near the band gap of the corundumlike $\ensuremath{\alpha}$ phase of ${\mathrm{Ga}}_{2}{\mathrm{O}}_{3}$ has been investigated by means of optical absorption and spectroscopic ellipsometry measurements in the ultraviolet (UV) range (400--190 nm). The absorption coefficient in the UV region and the imaginary part of the dielectric function exhibit two prominent absorption thresholds with wide but well-defined structures at 5.6 and 6.3 eV which have been ascribed to allowed direct transitions from crystal-field split valence bands to the conduction band. Excitonic effects with large Gaussian broadening are taken into account through the Elliott-Toyozawa model, which y…
Selective Band Gap to Suppress the Spurious Acoustic Mode in Film Bulk Acoustic Resonator Structures
2018
In this work, we investigate numerically the propagation of Lamb waves in a film bulk acoustic resonator (FBAR) structure formed by piezoelectric ZnO layer sandwiched between two Mo electrodes coupled with Bragg reflectors; the system is thus considered as a phononic-crystal (PnC) plate. The aim is to suppress the first-order symmetric Lamb wave mode considered as a spurious mode caused by the establishment of a lateral standing wave due to the reflection at the embedded lateral extremities of the structure; this spurious mode is superposing to the main longitudinal mode resonance of the FBAR. The finite element study, using harmonic and eigen-frequency analyses, is performed on the section…