Search results for "BAND"
showing 10 items of 2610 documents
Calculation of low bandgap homopolymers: Comparison of TD-DFT methods with experimental oligomer series
2016
Made available in DSpace on 2018-12-11T17:26:45Z (GMT). No. of bitstreams: 0 Previous issue date: 2016-02-01 The performance of different DFT functionals (B3LYP, BHLYP, CAM-B3LYP, M06HF) on the prediction of vertical transition energies Evert of low bandgap homopolymers is tested against the experimentally available oligomer series (thienopyrazines and thienothiophenes). This allows for a detailed and accurate comparison on the consistency of DFT methods for chainlength evolution and polymer limit prediction, and for an understanding of geometry and time-dependent contributions to Evert by combinatorial analysis. Together with former studies on wide/medium bandgap polymers and low bandgap c…
Fully Vacuum-Processed Wide Band Gap Mixed-Halide Perovskite Solar Cells
2017
Methylammonium lead mixed-halide perovskites MAPb(BrxI1–x)3 are promising materials for the preparation of tandem devices. When exposed to light, MAPb(BrxI1–x)3 segregates in iodide- and bromide-rich phases, limiting the achievable photovoltage and hence the attainable device efficiency. To date only solution-processed mixed-halide perovskites have been demonstrated. We present fully vacuum-deposited mixed-halide perovskite thin films with band gap of 1.72 and 1.87 eV, prepared by controlling the deposition rates of the different halide precursors. When used in thin-film devices, these materials lead to power conversion efficiencies of 15.9 and 10.5%, respectively, which are among the highe…
Theoretical study of asymmetrically substituted poly(organosilanes)
1994
Summary form only given. Poly(organosilanes) [-SiRR'-] where R and R' represent various alkyl and aryl groups, are the subject of intense scientific and technological interest because of the interesting properties such as, intense near-UV absorption, highly efficient photoluminiscence, non-linear optical properties, these polymers present. In this contribution, we present the electronic structure of some asymmetrically substituted poly(organositanes). We have focused the study on the effect of the tacticity on the electronic structure of the polymer. We have employed ab initio methods to obtain reliable geometrical parameters. The band structure calculations have been performed using the va…
A new cross-linkable 9,10-diphenylanthracene derivative as a wide bandgap host for solution-processed organic light-emitting diodes
2018
Efficient organic light-emitting diodes (OLEDs) can be obtained using multilayered architectures where the processes of charge injection, transport and recombination are separated and optimized in each layer. Processing these structures from solution requires strategies to avoid redissolution or damage of the previously deposited layers. Several reports have demonstrated the development of cross-linkable hole transport materials, while less literature describes the synthesis and applications of such wide bandgap host materials for multilayered OLEDs. In this work we introduce a cross-linkable derivative of 9-(4-(10-phenylanthracene-9-yl)phenyl)-9H-carbazole incorporating styrene moieties (S…
Crown ethers derived from bicyclocalix[4]arenes as chromoionophores
2001
The synthesis of calix[4]arenes in which opposite phenolic units are connected by a poly(oxyethylene) bridge at the narrow rim and a 2,6-dimethylene-4-nitrophenol bridge at the wide rim is reported. For two derivatives with tetra- (4) and penta(oxyethylene) (5) bridges UV-Vis spectrophotometric studies were carried out in buffered solution in the presence of alkali metal ions. Their complexation was associated with changes in their UV-Vis spectra, especially with an increase of the absorption band at 450 nm. For 4 and 5 this was most intense in the presence of potassium and caesium ions, respectively, indicating that the calixarene with the shorter crown ether bridge is selective towards po…
Electronic structure of polysilanes: influence of substitution and conformation
1993
Abstract The valence effective Hamiltonian (VEH) quantum-chemical approach is used to investigate the electronic properties of polysilane. The valence band structure calculated for this fully saturated polymer is analyzed in terms of orbital contributions and compared to that of the closely related carbon polymer, polyethylene. The effects of alkyl substitution and silicon backbone conformation are studied by elucidating the modifications that these structural changes induce on the electronic valence band structure of all-trans unsubstituted polysilane. The VEH results predict a decrease of the band gap upon alkyl substitution and on going from helical to all-trans conformations.
A tetramethoxybenzophenone as efficient triplet photocatalyst for the transformation of diazo compounds.
2007
The aromatic ketone 2,2',4,4'-tetramethoxybenzophenone has a strong absorption band between 300 and 375 nm, and its pi,pi* triplet excited-state is selectively populated in methanol. Both facts make this aromatic ketone a versatile and efficient triplet photocatalyst for the transformation of alpha-diazo carbonyl compounds into mainly the cyclopropanation product.
Electrical Behaviour of Heterobimetallic [MM′(EtCS2)4] (MM′=NiPd, NiPt, PdPt) and MM′X-Chain Polymers [PtM(EtCS2)4I] (M=Ni, Pd)
2012
Herein, we report the isolation of new heterobimetallic complexes [Ni0.6Pd1.4ACHTUNGTRENUNG(EtCS2)4] (1), [NiPtACHTUNGTRENUNG(EtCS2)4] (2) and [Pd0.4Pt1.6ACHTUNGTRENUNG(EtCS2)4] (3), which were constructed by using transmetallation procedures. Subsequent oxidation with iodine furnished the MM'X monodimensional chains [Ni0.6Pt1.4ACHTUNGTRENUNG(EtCS2)4I] (4) and [Ni0.1Pd0.3Pt1.6ACHTUNGTRENUNG(EtCS2)4I] (5). The physical properties of these systems were investigated and the chain structures 4 and 5 were found to be reminiscent of the parent [Pt2ACHTUNGTRENUNG(EtCS2)4I] species. However, they were more sensitively dependent on the localised nature of the charge on the Ni ion, which caused spont…
Absorption spectrum of the f(A1g) ← X(Eg), a(F2g) electronic transition of OsF6
1997
Abstract The absorption spectrum of the visible band of OsF 6 has been recorded using a commercial spectrophotometer. The first vibronic assignments for this band have been realized using the analogy with the d ← X transition of IrF 6 . Some vibronic parameter values are derived.
Rotational State Change of Acetonitrile Vapor on MCM-41 upon Capillary Condensation with the aid of Time-Correlation Function Analysis of IR Spectros…
2000
The infrared spectra of adsorbed acetonitrile on MCM-41 (porewidth = 3.2 nm) were measured at 303 K. In the CN stretching ν2 region, two bands were observed at 2265 cm− 1 and 2254 cm− 1, assigned to hydrogen-bonded molecules on surface hydroxyls of MCM-41, and physisorbed molecules in mesopores, respectively. We designate here the 2265 cm− 1 band as the ν2α band and the 2254 cm− 1 band as the ν2β band. The bandwidth of the fundamental transition ν2fβ, was obtained by removing the overlap with hot band transitions of the same mode, ν2α band, and other modes by least-squares fitting. Before capillary condensation, the relaxation time τ obtained from the bandwidth of the ν2fβ band was smaller …