Search results for "Energy Gap"
showing 10 items of 18 documents
Dicyclopentaannelated Hexa-peri-hexabenzocoronenes with a Singlet Biradical Ground State
2021
Abstract Synthesis of two dicyclopentaannelated hexa‐peri‐hexabenzocoronene (PHBC) regioisomers was carried out, using nonplanar oligoaryl precursors with fluorenyl groups: mPHBC 8 with two pentagons in the “meta”‐configuration was obtained as a stable molecule, while its structural isomer with the “para”‐configuration, pPHBC 16, could be generated and characterized only in situ due to its high chemical reactivity. Both PHBCs exhibit low energy gaps, as reflected by UV‐vis‐NIR absorption and electrochemical measurements. They also show open‐shell singlet ground states according to electron paramagnetic resonance (EPR) measurements and density functional theory (DFT) calculations. The use of…
Above-bandgap ordinary optical properties of GaSe single crystal
2009
We report above-bandgap ordinary optical properties of ε-phase GaSe single crystal. Reference-quality pseudodielectric function 〈ε(E)〉 = 〈ε1(E)〉+i〈ε2(E)〉 and pseudorefractive index 〈N(E)〉 = 〈n(E)〉+i〈k(E)〉 spectra were measured by spectroscopic ellipsometry from 0.73 to 6.45 eV at room temperature for the light polarization perpendicular to the optic axis (math⊥math). The 〈ε〉 spectrum exhibited several interband-transition critical-point structures. Analysis of second-energy derivatives calculated numerically from the measured data yielded the critical-point energy values. Carmen.Martinez-Tomas@uv.es
Ab initio calculations of pure and Co+2-doped MgF2 crystals
2020
This research was partly supported by the Kazakhstan Science Project № AP05134367«Synthesis of nanocrystals in track templates of SiO2/Si for sensory, nano- and optoelectronic applications», as well as by Latvian Research Council project lzp-2018/1-0214. Calculations were performed on Super Cluster (LASC) in the Institute of Solid State Physics (ISSP) of the University of Latvia. Authors are indebted to S. Piskunov for stimulating discussions.
Modulation of the electronic properties of GaN films by surface acoustic waves
2003
We report on the interaction between photogenerated electron-hole pairs and surface acoustic waves (SAW) in GaN films grown on sapphire substrates. The spatial separation of photogenerated carriers by the piezoelectric field of the SAW is evidenced by the quenching of the photoluminescence (PL) intensity. The quenching levels in GaN are significantly smaller than those measured in GaAs under similar conditions. The latter is attributed to the lower exciton ionization efficiency and carrier separation probabilities mediated by the piezoelectric effect. The PL spectra also evidence energy shifts and broadenings of the electronic transitions, which are attributed to the band gap modulation by …
Silver Sulfide Nanoclusters and the Superatom Model
2015
The superatom model of electron-shell closings has been widely used to explain the stability of noble-metal nanoclusters of few nanometers, including thiolate-protected Au and Ag nanoclusters. The presence of core sulfur atoms in silver sulfide (Ag–S) nanoclusters renders them a class of clusters with distinctive properties as compared to typical noble-metal clusters. Here, it is natural to ask whether the superatom model is still applicable for the Ag–S nanoclusters with mixed metal and nonmetal core atoms. To address this question, we applied density functional simulations to analyze a series of Ag–S nanoclusters: Ag14S(SPh)12(PPh3)8, Ag14(SC6H3F2)12(PPh3)8, Ag70S16(SPh)34(PhCO2)4(triphos…
Heterovalent BiIII/PbII ionic substitution in one-dimensional trimethylsulfoxonium halide pseudo-perovskites (X = I, Br)
2021
We report on the synthesis and characterization of novel lead and bismuth hybrid (organic-inorganic) iodide and bromide pseudo-perovskites (ABX3) containing the trimethylsulfoxonium cation (CH3)3SO+ (TMSO) in the A site, Pb/Bi in the B site, and Br or I as X anions. All of these compounds are isomorphic and crystallize in the orthorhombic Pnma space group. Lead-based pseudo-perovskites consist of one-dimensional (1D) chains of face-sharing [PbX6] octahedra, while in the bismuth-based ones, the chains of [BiX6] are interrupted, with one vacancy every third site, leading to a zero-dimensional (0D) local structure based on separated [Bi2I9]3- dimers. Five solid solutions for the iodide with di…
Correlation between optical properties and barrier composition in InxGa1−xP/GaAs quantum wells
1998
9 páginas, 11 figuras.
Structural, electronic and energetic effects in heterocyclic fluorene derivatives fused with a fulvene unit
2019
Abstract A set of 36 heterocyclic (B, N and O) fluorene (C) derivatives fused in nine ways with fulvene ring have been analyzed by means of different local aromaticity criteria. Molecular geometry of analyzed compounds were optimized at B3LYP/6-311++G(2d,2p) level of theory. The evaluation of the local aromaticity has been carried out through the use of the geometry-based harmonic oscillator model of aromaticity (HOMA) and the magnetism-based zz‐component of the nucleus independent chemical shifts calculated 1 A above the ring center (NICS1zz) indices as well as one aromaticity index derived from the Quantum Theory Atoms in Molecules (QTAIM), i.e. the para-delocalization index (PDI). Additi…
The Effect of Electronic Properties of Anodized and Hard Anodized Ti and Ti6Al4V on Their Reactivity in Simulated Body Fluid
2022
The electronic properties of barrier and porous layers on Ti and Ti6Al4V were studied. Barrier anodic oxides grown to 40 V on Ti and on Ti6Al4V are both n-type semiconductors with a band gap of 3.3 eV and 3.4 eV respectively, in agreement with the formation of amorphous TiO2. Anodizing to 200 V at 20 mA cm−2 in calcium acetate and β-glycerol phosphate disodium pentahydrate leads to the formation of Ca and P containing porous films with a photoelectrochemical behaviour dependent on the metallic substrate. A band gap of 3.2 eV and the flat band potential of −0.5 V vs Ag/AgCl were measured for the porous oxide on Ti, while optical transitions at 2.15 eV and a significantly more positive flat b…
Theoretical study of the effect of substituent and backbone conformation on the electronic properties of symmetrically substituted poly(di‐n‐alkylsil…
1994
We present the results of ab initio 3‐21G∗ geometry optimizations and valence effective Hamiltonian (VEH) band structure calculations aimed at determining the evolution of the geometric and electronic (ionization potential, electron affinities, and band gaps) properties of all‐trans poly(dimethylsilane), poly(diethylsilane), poly(di‐n‐propylsilane), and poly(di‐n‐butylsilane) when increasing the size of the alkyl group. In the latter polymer, we have also studied the 7/3 conformation, in order to analyze the effect of the backbone conformation on the geometric and electronic structure. The VEH ionization potentials of all‐trans poly(di‐n‐alkylsilanes) are almost equal, and as experimental p…