Search results for "BAND"
showing 10 items of 2610 documents
Fluorescent nitrogen-rich carbon nanodots with an unexpected β-C3N4nanocrystalline structure
2016
Carbon nanodots are a class of nanoparticles with variable structures and compositions which exhibit a range of useful optical and photochemical properties. Since nitrogen doping is commonly used to enhance the fluorescence properties of carbon nanodots, understanding how nitrogen affects their structure, electronic properties and fluorescence mechanism is important to fully unravel their potential. Here we use a multi-technique approach to study heavily nitrogen-doped carbon dots synthesized by a simple bottom-up approach and capable of bright and color-tunable fluorescence in the visible region. These experiments reveal a new variant of optically active carbonaceous dots, that is a nanocr…
Influence of Ag, Cu dopants on the second and third harmonic response of ZnO films
2009
International audience; Silver- and copper-doped ZnO films were prepared by radio-frequency (RF)-magnetron sputtering on glass and quartz substrates. The influence of dopants content on the microstructural evolution and optical as well as nonlinear optical (NLO) properties were investigated. It has been found that the grain sizes were enlarged with increasing of Ag, Cu dopants amount in ZnO films. The Ag or Cu doping leads to the optical band gap narrowing. Besides, the second-order NLO response of Ag- and Cu-doped ZnO films is lower than that of undoped ZnO film. The second harmonic generation (SHG) efficiency of the ZnO:Ag film was found to be higher than that of the ZnO:Cu film at the si…
Complete band gap in a pillar-based piezoelectric phononic crystal slab
2016
In this paper we have shown that it is possible to obtain the complete phononic band gaps in a square lattice of pillar-based phononic crystal. Bigger phononic band gap width can be obtained by increasing the height of pillar and it filling fraction, f. It is shown that the gap-to-mid-gap ratio of pillar at h/a = 0.5 has increased by 21.2% when it height increased to 1.25 and the gap-to-mid-gap ratio has increased by 12% when the filling fraction is increased from r/a = 0.3 to 0.45. The study also shows bigger band gap width and higher central frequency can be obtained by increasing the filling fraction of pillar.
Ab initio calculations of the atomic and electronic structure of MgF2 (011) and (111) surfaces
2011
Abstract The results of ab initio slab calculations of surface relaxations, rumplings and charge distribution for the different terminations of the MgF2 (011) and (111) polar surfaces are presented and discussed. We have employed the computer code CRYSTAL with the Gaussian basis set and the hybrid B3PW exchange-correlation functional. Despite the ionic nature of the chemical bonding at both surfaces, a considerable decrease of the optical band gap is predicted (1.3 eV or 10%) for the (111) surface as compared to the bulk.
A Very Low Band Gap Diketopyrrolopyrrole-Porphyrin Conjugated Polymer
2017
International audience; A porphyrin-diketopyrrolopyrrole-containing polymer (poly(porphyrin-diketopyrrolopyrrole) (PPDPP)) shows impressive molar absorption coefficients from lambda=300 to 1000 nm. The photophysical and structural properties of PPDPP have been studied. With PPDPP as the electron donor and [ 6,6]phenyl C-71 butyric acid methyl ester (PC71BM) as the electron acceptor, the bulk heterojunction polymer solar cell showed overall power conversion efficiencies of 4.18 and 6.44% for as-cast and two-step annealing processed PPDPP: PC71BM (1: 2) active layers, respectively. These results are quite impressive for porphyrin-containing polymers, especially when directly included in the p…
Pressure effects on the electronic and optical properties ofAWO4wolframites (A =Cd, Mg, Mn, and Zn): The distinctive behavior of multiferroic MnWO4
2012
The electronic band-structure and band-gap dependence on the $d$ character of ${A}^{2+}$ cation in $A$WO${}_{4}$ wolframite-type oxides is investigated for different compounds ($A$ $=$ Mg, Zn, Cd, and Mn) by means of optical-absorption spectroscopy and first-principles density-functional calculations. High pressure is used to tune their properties up to 10 GPa by changing the bonding distances establishing electronic to structural correlations. The effect of unfilled $d$ levels is found to produce changes in the nature of the band gap as well as its pressure dependence without structural changes. Thus, whereas Mg, Zn, and Cd, with empty or filled $d$ electron shells, give rise to direct and…
Study of the bandgap renormalization in Ga-doped ZnO films by means of optical absorption under high pressure and photoelectron spectroscopy
2008
Abstract In this paper we investigate the band gap renormalization in heavily Ga-doped ZnO thin films deposited by pulsed laser deposition on C -plane sapphire and mica substrates. Thin films were studied by ultraviolet photoelectron spectroscopy and also by optical measurements under high pressure. The Fermi-level shift, as obtained from ultraviolet photoelectron experiments, exhibits a relatively small and positive shift (about 0.3 eV) with respect to the valence band for increasing electron concentrations up to 1021 cm−3. The optical gap exhibits a much larger increase (0.6 eV) for the same concentration range. Absorption measurements under pressure show that the pressure coefficient of …
Novel 2D boron nitride with optimal direct band gap: A theoretical prediction
2022
Abstract A novel structurally stable 2D-boron nitride material, namely di-BN, is predicted by means of the first-principles simulations. This monolayer BN system is composed of the azo (N-N) and diboron (B-B) groups. Its in-plane stiffness is close to the monolayer h-BN. Usually, the boron nitride materials are semiconductors with large band gaps. However, the monolayer di-BN possesses a moderate direct band gap of 1.622 eV obtained from our HSE06 calculation. Although the GW correction enlarges the band gap to 2.446 eV, this value is still in the range of the visible light. The detailed investigation of its band arrangement reveals that this material is able to product hydrogen molecules i…
Grain size dependent bandgap shift of SnO2 nanofibers
2013
SnO2 nanofibers with various grain sizes ranging from 18.5 to 31.6 nm in diameter were fabricated by electrospinning a polymeric solution and subsequent controlled calcination of the as-spun fibers. The calcined fibers were polycrystalline and composed of densely packed nano-sized SnO2 grains. The effect of the nanograin size on the optical bandgap of SnO2 nanofibers was examined by ultraviolet-visible spectroscopy. The bandgap showed a strong dependence on the nanograin size. The bandgap decreased with increasing nanograin size. Some calculations were performed to understand the relationship between the experimentally obtained bandgaps of the SnO2 nanofibers and the theoretical ones. Quant…
Out-of-plane transport of 1T-TaS2/graphene-based van der Waals heterostructures
2021
Due to their anisotropy, layered materials are excellent candidates for studying the interplay between the in-plane and out-of-plane entanglement in strongly correlated systems. A relevant example is provided by 1T-TaS2, which exhibits a multifaceted electronic and magnetic scenario due to the existence of several charge density wave (CDW) configurations. It includes quantum hidden phases, superconductivity and exotic quantum spin liquid (QSL) states, which are highly dependent on the out-of-plane stacking of the CDW. In this system, the interlayer stacking of the CDW is crucial for the interpretation of the underlying electronic and magnetic phase diagram. Here, thin-layers of 1T-TaS2 are …