Search results for "BAND"
showing 10 items of 2610 documents
Efficient Perovskite Light-Emitting Diodes: Effect of Composition, Morphology, and Transport Layers
2018
Organic-inorganic metal halide perovskites are emerging as novel materials for light-emitting applications due to their high color purity, band gap tunability, straightforward synthesis, and inexpensive precursors. In this work, we improve the performance of three-dimensional perovskite light-emitting diodes (PeLEDs) by tuning the emissive layer composition and thickness and by using small-molecule transport layers. Additionally, we correlate PeLED efficiencies to the perovskite structure and morphology. The results show that the PeLEDs containing perovskites with an excess of methylammonium bromide (MABr) to lead bromide (PbBr2) in a 2:1 ratio and a layer thickness of 80 nm have the highes…
Understanding the optical and bonding properties of hybrid metal-halide (C5H16NP) PbX4 (X = Cl, Br, I) perovskite: A density-functional theory study
2021
Abstract Hybrid perovskites have demonstrated high stability and a promising optoelectronic performance for solar-cells. The quest over their functionalities beyond photo-voltaic applications is currently an important challenge. In this work, we have used density-functional theory to study hybrid perovskites. In particular, we have explored how atomic substitution could be used to design their optoelectronic properties. Under this approach, we have investigated the effect of changing the halogen atom (X = Cl, Br, I) on the structural, electronic, and optical properties of (C5H16NP) PbX4 hybrid perovskites. The electronic properties have been computed using hybrid functionals including the …
Co-crystallization of atomically precise metal nanoparticles driven by magic atomic and electronic shells
2018
This paper reports co-crystallization of two atomically precise, different-size ligand-stabilized nanoclusters, a spherical (AuAg)267(SR)80 and a smaller trigonal-prismatic (AuAg)45(SR)27(PPh3)6 in 1:1 ratio, characterized fully by X-ray crystallographic analysis (SR = 2,4-SPhMe2). The larger cluster has a four concentric-shell icosahedral structure of Ag@M12@M42@M92@Ag120(SR)80 (M = Au or Ag) with the inner-core M147 icosahedron observed here for metal nanoparticles. The cluster has an open electron shell of 187 delocalized electrons, fully metallic, plasmonic behavior, and a zero HOMO-LUMO energy gap. The smaller cluster has an 18-electron shell closing, a notable HOMO-LUMO energy gap and…
Structural and Optical Study of Ga3+ Substitution in CuInS2 Nanoparticles Synthesized by a One-Pot Facile Method
2014
A one-pot method was used to synthesize CuInxGa1–xS2 nanoparticles by substituting In3+ with Ga3+. The samples with composition of gallium ranging from 0% to 100% were synthesized by solving copper chloride, indium trichloride, gallium acetylacetonate, and thiourea as precursors in 1-octadecene, oleylamine, and oleic acid as noncoordinating, coordinating, and capping agent solvents, respectively. Depending on the chemical composition and synthesis conditions, the morphology of the as-synthesized nanoparticles obtained was trigonal, semitrigonal, hexagonal, and quasi-spherical. X-ray photoelectron spectroscopy and X-ray diffraction confirmed that Ga3+ substituted In3+ without any segregation…
Small radius electron and hole polarons in PbX2 (X = F, Cl, Br) crystals: a computational study
2021
First-principles hybrid density functional theory (DFT) calculations were performed for small radius polarons – self-trapped electrons (STELs) and holes (STHs) in PbX2 (X = F, Cl, Br) crystals, widely used as parent materials for inorganic halide perovskites (CsPbX3) and scintillators. The atomic and electronic structures, spin and charge distributions and formation energies for both types of polarons were predicted for orthorhombic PbF2 and STELs for cubic PbF2. The STH structure was identified in a controversial case of PbCl2. We also confirmed and analyzed in detail experimentally suggested configurations for other cases. It is shown how, due to a delicate balance of ionic and covalent c…
Comment on “Molten salt synthesis of barium molybdate and tungstate microcrystals”
2009
Abstract In this comment we discuss recent results presented by P. Afanasiev on the optical properties of microcrystalline BaMoO 4 and BaWO 4 [Materials Letters 61 (2007) 4622]. Its aim is to show that the band-gap energy reported in that work for BaWO 4 is not reliable and largely underestimate the correct value. As a consequence of it, the challenge made in Ref. [P. Afanasiev, Materials Letters 61 (2007) 4622] to the previous understanding of the electronic structure of scheelite-type compounds is not valid.
Structural, vibrational and electronic properties in the glass-crystal transition of thin films Sb70Te30 doped with Sn
2020
Abstract Antimony-telluride based phase-change materials doped with Sn have been proposed to be ideal materials for improving the performance of phase-change memories. It is well known that Sb70Te30 thin films show a sharp fall in the electrical resistance in a narrow temperature range when heating. Therefore, it is interesting to study the effect of adding Sn into this composition. In this work, undoped and Sn-doped Sb–Te thin films of composition Snx[Sb0.70Te0.30]100-x, with x = 0.0, 2.5, 5.0 and 7.5 at. %, have been obtained by pulsed laser deposition. Their electrical resistance has been measured while heating from room temperature to 650 K. A sharp fall in the electrical resistance, as…
Properties of Ni–Zn ferrite thin films deposited using spray pyrolysis
2012
Abstract Nanocrystalline, homogeneous spinel Ni 1 − x Zn x Fe 2 O 4 thin films were deposited on glass substrates by using spray pyrolysis of metal nitrate aqueous solutions. The thickness of deposited films was below 500 nm, but crystallite size was under 30 nm. It has been shown that the DC resistivity, dielectric loss and optical band gap of deposited films are influenced by the zinc content. High DC resistivity and low dielectric losses of thin Ni 1 − x Zn x Fe 2 O 4 films are explained by mixed n-p conductivity and nanograin structure of spray pyrolysis deposited coatings which are changing with the ratio of Ni/Zn.
Structural and electronic properties ofβ-FeSi2nanoparticles: The role of stacking fault domains
2014
We use conventional and aberration-corrected transmission electron microscopy (TEM) and ab initio calculations to investigate the structural and electronic properties of \ensuremath{\beta}-FeSi${}_{2}$ nanoparticles, which are a promising material for photovoltaic applications due to a band gap of 1 eV and a high absorption coefficient. The nanoparticles have average sizes of \ensuremath{\sim}20 nm, form aggregates, and are prepared by gas-phase synthesis. Amorphous SiO${}_{x}$ shells with thicknesses of \ensuremath{\sim}1.7 nm around \ensuremath{\beta}-FeSi${}_{2}$ cores are identified on individual nanoparticles using electron energy-loss spectroscopy, while stacking fault domains in the …
Enhancement of the sub-band-gap photoconductivity in ZnO nanowires through surface functionalization with carbon nanodots
2018
We report on the surface functionalization of ZnO nanowire (NW) arrays by attachment of carbon nanodots (C-dots) stabilized by polyethylenimine. The photoconductive properties of the ZnO NWs/C-dots devices were investigated under photoexcitation with photon energies below and above the ZnO band gap. The results indicate an increased photoresponse of the functionalized devices in the visible spectral range, as well as enhanced UV photoconductivity. This is attributed to the fast injection of photoexcited electrons from the C-dots into the conduction band of the ZnO NWs, and the subsequent slower desorption of molecular species from the NW surface, which reduces the surface depletion region i…