Search results for "BAND"
showing 10 items of 2610 documents
Room temperature vacuum-deposition of CsPbI2Br perovskite films from multiple-sources and mixed halide precursors
2020
Fully inorganic cesium lead halide perovskites, such as CsPbI2Br, show enhanced thermal stability compared to hybrid ones and are being widely investigated as wide bandgap absorbers for tandem applications. Despite their simple stoichiometry, the preparation of highly crystalline and stable cesium lead halide thin films is not trivial. In general, high-efficiency solar cells based on solution-processed CsPbI2Br thin films are prepared by hightemperature annealing or the use of chemical additives. In this work, we use solvent-free synthesis to investigate the formation of CsPbI2Br in bulk or in thin films via mechanochemical synthesis and multiple-source vacuum deposition, respectively. We d…
Effect of Soil Moisture on the Angular Variation of Thermal Infrared Emissivity of Inorganic Soils
2014
Emissivity is influenced by different factors. This study deals with the effect of the soil moisture (SM) content on the zenithal (θ) variation of ratio-to-nadir emissivity (εr), for a wide variety of inorganic bare soils. To retrieve εr, a goniometer assembly was used, together with two identical CIMEL Electronique CE312-2 radiometers working at six spectral bands within 7.7-14.3 μm, performing simultaneous radiance measurements at different combinations of zenith and azimuth angles. The results showed that the effect of SM upon εr(θ) is different depending on the spectral range and textural composition of the sample. Sandy soils showed a decrease of εr(θ) from nadir up to 0.132 for θ ≥ 40…
Stable two -dimensional spatial solitons in heavy metal oxide glasses
2007
In this Communication, a stable self-confined propagation with ps near-infrared (NIR) pulses and over several Rayleigh lengths is demonstrated for the first time . Multiphoton absorption is shown to saturate the self-focusing response in a novel glass of the ternary system Nb2O5-O2-PbO (NPG) exhibiting a high refractive index (2-2.1) in the NIR and an energy gap of 3.52 eV. NPG belongs to the family of heavy metal oxides, widely studied for its fast and high nonlinearity in the infrared.
High-efficiency fullerene free ternary organic solar cells based with two small molecules as donor
2021
Abstract Herein, we have designed a ternary system comprising of two small molecules (B2 and B3), as donor and a narrow bandgap non-fullerene small molecule acceptor Y6. The chemical structures of B2 and B3 are close to each other but their absorption spectra are complementary with different energy levels. Using these small-molecules, a ternary organic solar cell was fabricated. The presence of B2 in the B3:Y6 blend increases the photon harvesting as well as also forms cascade energy level arrangement which benefits assisting the balancing between the dissociation of excitons into free charge carriers and their subsequent charge transfer between the two donors (B2 and B3) and the acceptor (…
Thickness-dependent properties of ultrathin bismuth and antimony chalcogenide films formed by physical vapor deposition and their application in ther…
2021
This work was supported by the European Regional Development Fund (ERDF) project No 1.1.1.1/16/A/257. J. A. acknowledges the ERDF project No. 1.1.1.2/1/16/037. Institute of Solid State Physics, University of Latvia, Latvia as the Center of Excellence has received funding from the European Union's Horizon 2020 Framework Programme H2020-WIDESPREAD-01-2016-2017 TeamingPhase2 under grant agreement No. 739508, project CAMART2 . The raw/processed data required to reproduce these findings cannot be shared at this time as the data also form a part of an ongoing study.
Density-Functional Tight-Binding Simulations of Curvature-Controlled Layer Decoupling and Band-Gap Tuning in BilayerMoS2
2014
Monolayer transition-metal dichalcogenides (TMDCs) display valley-selective circular dichroism due to the presence of time-reversal symmetry and the absence of inversion symmetry, making them promising candidates for valleytronics. In contrast, in bilayer TMDCs both symmetries are present and these desirable valley-selective properties are lost. Here, by using density-functional tight-binding electronic structure simulations and revised periodic boundary conditions, we show that bending of bilayer MoS2 sheets breaks band degeneracies and localizes states on separate layers due to bending-induced strain gradients across the sheets. We propose a strategy for employing bending deformations in …
Hybrid density functional theoretical study of NASICON-type NaxTi2(PO4)3 (x = 1–4)
2020
Sodium Super Ionic Conductor (NASICON) structured phosphate framework compounds represent a very attractive class of materials for their use as Na-ion battery electrodes. A series of NASICON-structured NaxTi2(PO4)3 compounds corresponding to varying degrees of sodiation (x = 1–4) have been investigated using high-level hybrid density functional theory calculations using the Linear Combination of Atomic Orbitals and Gaussian-type basis set formalism together with hybrid B1WC and HSE06 exchange–correlation functionals. Using primitive cells of NaxTi2(PO4)3 compounds with different stoichiometry, sodium sublattice structure and titanium oxidation states are constructed and analyzed using group…
Evolution of the electronic properties of graded poly(thienylene vinylene)-poly(pyrrylene vinylene) mixed copolymers
1993
Abstract We present a valence effective Hamiltonian (VEH) theoretical investigation of the evolution of the electronic properties of poly(thienylene vinylene)-poly(pyrrylene vinylene) mixed copolymers as a function of the unit cell content on the basis of ab initio 3–21G∗ and 3–21G optimized geometries. As a consequence of the strong localization of the LUCO both electron affinity and bandgap deviate from a linear dependence, and only the ionization potential presents the expected values.
VEH electronic band structure of poly(phenylsilane)
1993
Abstract The electronic structure of all-trans syndiotactic and isotactic poly(phenylsilane) has been calculated using the valence effective Hamiltonian (VEH) method. The effects of attachment of the phenyl group on the electronic properties of polysilane are analysed in detail. The VEH results show a decrease of ionization potential and an increase of electron affinity which determine an important reduction of the bandgap. These features are correlated with σ−π and σ ∗ −π ∗ interactions between the silicon backbone and the phenyl group.
Metallic evolution of small magnesium clusters
2001
Structural and electronic properties of small magnesium clusters (N≤13) are studied using a first-principles simulation method in conjunction with the density functional theory and generalized gradient correction approximation for the exchange-correlation energy functional. It is observed that the onset of metallization of magnesium clusters is hard to assign since both the s-p hybridization and the energy gap between the valence and conduction bands do not evolve rapidly towards the known bulk properties. Instead these quantities show a slow and nonmonotonic evolution.