Search results for " GAP"

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.

Optical and electronic properties of 2H−MoS2 under pressure: Revealing the spin-polarized nature of bulk electronic bands

2018

Monolayers of transition-metal dichalcogenide semiconductors present spin-valley locked electronic bands, a property with applications in valleytronics and spintronics that is usually believed to be absent in their centrosymmetric (as the bilayer or bulk) counterparts. Here we show that bulk $2\mathrm{H}\text{\ensuremath{-}}\mathrm{Mo}{\mathrm{S}}_{2}$ hides a spin-polarized nature of states determining its direct band gap, with the spin sequence of valence and conduction bands expected for its single layer. This relevant finding is attained by investigating the behavior of the binding energy of $A$ and $B$ excitons under high pressure, by means of absorption measurements and density-functi…

One-Dimensional Hypersonic Phononic Crystals

2010

We report experimental observation of a normal incidence phononic band gap in one-dimensional periodic (SiO(2)/poly(methyl methacrylate)) multilayer film at gigahertz frequencies using Brillouin spectroscopy. The band gap to midgap ratio of 0.30 occurs for elastic wave propagation along the periodicity direction, whereas for inplane propagation the system displays an effective medium behavior. The phononic properties are well captured by numerical simulations. The porosity in the silica layers presents a structural scaffold for the introduction of secondary active media for potential coupling between phonons and other excitations, such as photons and electrons.

Conformationally rigid molecular and polymeric naphthalene-diimides containing C6H6N2 constitutional isomers

2021

Organic thin films based on naphthalenediimides (NDIs) bearing alkyl substituents have shown interesting properties for application in OLEDs, thermoelectrics, solar cells, sensors and organic electronics. However, the polymorphic versatility attributed to the flexibility of alkyl chains remains a challenging issue, with detrimental implications on the performances. Aryl analogues containing C6H6N2 constitutional isomers are herein investigated as one of the possible way-out strategies. The synthesis of molecular and polymeric species is described, starting from naphthaleneteracarboxyldianhydride with isomeric aromatic amines and hydrazine. The materials are fully characterized by spectrosco…

Role ofp-dands-dinteractions in the electronic structure and band gap of Zn1−xMxO (M=Cr, Mn, Fe, Co, Ni, and Cu): Photoelectron and optical spectrosc…

2012

We report an investigation on the effect of $p$-$d$ and $s$-$d$ interactions in the electronic structure, and especially in the band-gap value, of wurtzite wide-gap diluted magnetic semiconductors Zn${}_{1\ensuremath{-}x}$${M}_{x}$O ($M=\mathrm{Cr}$, Mn, Fe, Co, Ni, Cu). Thin films prepared by pulsed laser deposition are investigated by means of optical absorption at low-temperature and photoelectron spectroscopy. Pure wurzite phase is shown to be maintained for Co and Mn concentrations up to 25$%$ and for Cr up to 10$%$, while in the case of Fe, Ni, and Cu, other phases are present for concentrations higher than 5, 2, and 1$%$, respectively. The band gap of the Zn${}_{1\ensuremath{-}x}$${M…

Influence of Sn Low Doping on the Morphological, Structural and Optical Properties of ZnO Films Deposited by Sol Gel Dip-Coating

2014

In this work, Undoped Zinc Oxide (ZnO) and Sndoped Zinc Oxide (ZnO:Sn) films have been deposited by sol-gel dip coating method, where the Sn/Zn atomic ratio was 3% and 5% in the solution. The effects of Sn incorporation on morphological, structural and optical properties of ZnO films were investigated. The Scanning Electron Microscopy (SEM) showed that the morphological surface of the films was affected by Sn low doping. The X-Ray Diffraction (XRD) patterns showed that all films have polycrystalline structures, and the doping incorporation has not lead to substantial changes in the structural characteristics of ZnO films. The crystallite size was calculated using the well-known Scherrer’s f…

2014

Hard x-ray photoelectron spectroscopy (HAXPES) is used to investigate the intrinsic electronic properties of single crystal epitaxial CdO(100) thin films grown by metal organic vapor phase epitaxy (MOVPE). The reduced surface sensitivity of the HAXPES technique relaxes stringent surface preparation requirements, thereby allowing the measurement of as-grown samples with intrinsically higher carrier concentration (n=2.4×1020cm−3). High-resolution HAXPES spectra of the valence band and core levels measured at photon energy of 6054 eV are presented. The effects of conduction band filling and band gap renormalization are discussed to explain the observed binding energy shifts. The measured bandw…

ELECTRODEPOSITION OF NOVEL POLY(NAPHTHALENEDIIMIDE-QUATERTHIOPHENE) THIN FILMS AND APPLICATIONS IN PLASTIC OPTOELECTRONICS DEVICES

2013

A novel symmetric naphthalenediimide-quaterthiophene derivative (NDIT4d) has been polymerized on different substrates including glassy carbon and ITO/PET electrodes by means of electrochemical methods. XPS and UV-VIS spectroscopy as well as cyclic voltammetry have been employed for characterizing the thin film chemical features, the band gap and the HOMO and LUMO levels. DFT computational studies were in close agreement with the experimental observables also showing intriguing geometrical effects on the band gap energy values. The comparison of the energy levels locations of the electrodeposited poly(naphthalenediimide-quaterthiophene) derivative (e-PNDIT4) and P3HT thin films transferred b…

Tunable Wide‐Bandgap Monohalide Perovskites

2020

Herein the mechanochemical synthesis of inorganic as well as hybrid organic-inorganic monohalide perovskites with tunable bandgaps is reported. It is shown that the bandgap bowing known for iodide mixed Sn-Pb perovskites is also present in the pure bromide analogous. This results in technologically very interesting materials with bandgaps in the range of 1.7-1.9 eV. Similar bandgap perovskites are typically achieved by mixing two halides that are prone to segregate over time. This limits the achievable open circuit voltage. For monohalide perovskites this problem is eliminated, making these materials especially promising wide bandgap absorbers for tandem solar cells. Perovskite Thin-film Ph…

Comparativeab initiostudy of half-Heusler compounds for optoelectronic applications

2010

For the advancement of optoelectronic applications, such as thin-film solar cells or laser diodes, there is a strong demand for new semiconductor materials with tailored structural and electronic properties. The eight-electron half-Heusler compounds include many promising materials with a big variety of lattice constants and band gaps. So far only a small number of them have been investigated. With the help of ab initio calculations, we have studied all possible configurations of ternary 1:1:1 compounds in the half-Heusler structure. We have investigated 648 half-Heusler materials, including compounds of the types I-I-VI, I-II-V, I-III-IV, II-II-IV, and II-III-III. For all compounds, we hav…